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/miRNA33b-72d1495b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miRNA33b-72d1495b/inputs/seq.fa: 1
curr_seq: _gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac
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 96 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: 485
n_atoms_counter: 485
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.(((.((((((((((((..(((((((((.(((.....))).)))))))))..)))))))))).))))).))).))))...))....._
nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 14, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 12, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 11, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 10, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 8, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 7, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 5, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 4, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 1, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 0, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 90
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/miRNA33b-72d1495b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miRNA33b-72d1495b/inputs/seq.fa: 1
curr_seq: _gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac
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 96 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: 485
n_atoms_counter: 485
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.(((.((((((((((((..(((((((((.(((.....))).)))))))))..)))))))))).))))).))).))))...))....._
nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 14, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 12, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 11, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 10, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 8, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 7, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 5, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 4, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 1, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 0, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 90
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/miRNA33b-72d1495b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miRNA33b-72d1495b/inputs/seq.fa: 1
curr_seq: _gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac
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 96 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: 485
n_atoms_counter: 485
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.(((.((((((((((((..(((((((((.(((.....))).)))))))))..)))))))))).))))).))).))))...))....._
nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 14, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 12, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 11, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 10, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 8, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 7, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 5, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 4, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 1, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 0, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 90
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/miRNA33b-72d1495b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miRNA33b-72d1495b/inputs/seq.fa: 1
curr_seq: _gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac
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 96 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: 485
n_atoms_counter: 485
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.(((.((((((((((((..(((((((((.(((.....))).)))))))))..)))))))))).))))).))).))))...))....._
nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 14, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 12, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 11, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 10, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 8, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 7, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 5, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 4, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 1, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 0, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 90
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/miRNA33b-72d1495b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miRNA33b-72d1495b/inputs/seq.fa: 1
curr_seq: _gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac
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 96 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: 485
n_atoms_counter: 485
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.(((.((((((((((((..(((((((((.(((.....))).)))))))))..)))))))))).))))).))).))))...))....._
nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 14, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 12, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 11, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 10, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 8, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 7, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 5, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 4, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 1, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 0, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 90
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/miRNA33b-72d1495b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miRNA33b-72d1495b/inputs/seq.fa: 1
curr_seq: _gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac
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 96 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: 485
n_atoms_counter: 485
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.(((.((((((((((((..(((((((((.(((.....))).)))))))))..)))))))))).))))).))).))))...))....._
nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 14, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 12, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 11, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 10, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 8, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 7, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 5, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 4, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 1, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 0, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 90
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/miRNA33b-72d1495b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miRNA33b-72d1495b/inputs/seq.fa: 1
curr_seq: _gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac
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 96 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: 485
n_atoms_counter: 485
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.(((.((((((((((((..(((((((((.(((.....))).)))))))))..)))))))))).))))).))).))))...))....._
nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 14, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 12, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 11, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 10, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 8, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 7, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 5, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 4, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 1, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 0, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 90
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/miRNA33b-72d1495b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miRNA33b-72d1495b/inputs/seq.fa: 1
curr_seq: _gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac
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 96 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: 485
n_atoms_counter: 485
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.(((.((((((((((((..(((((((((.(((.....))).)))))))))..)))))))))).))))).))).))))...))....._
nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 14, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 12, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 11, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 10, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 8, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 7, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 5, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 4, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 1, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 0, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 90
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/miRNA33b-72d1495b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miRNA33b-72d1495b/inputs/seq.fa: 1
curr_seq: _gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac
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 96 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: 485
n_atoms_counter: 485
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.(((.((((((((((((..(((((((((.(((.....))).)))))))))..)))))))))).))))).))).))))...))....._
nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 14, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 12, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 11, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 10, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 8, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 7, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 5, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 4, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 1, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 0, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 90
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/miRNA33b-72d1495b/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miRNA33b-72d1495b/inputs/seq.fa: 1
curr_seq: _gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: gcgggcggccccgcgGUGCAUUGCUGUUGCAUUGCacgugugugaggcgggugCAGUGCCUCGGCAGUGCAGCCCggagccggccccuggcaccac
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 96 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: 485
n_atoms_counter: 485
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.(((.((((((((((((..(((((((((.(((.....))).)))))))))..)))))))))).))))).))).))))...))....._
nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 22, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 15, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 14, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 12, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 11, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 10, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 8, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 7, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 6, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 5, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 4, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 3, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 2, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 1, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 0, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 90
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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: 2810.750110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2810.750110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.553149 (E_RNA)
where:
Base-Base interactions energy: -9.667
where: short stacking energy: -9.667
Base-Backbone interact. energy: -0.000
local terms energy: -373.886345
where:
bonds (distance) C4'-P energy: -93.271
bonds (distance) P-C4' energy: -86.781
flat angles C4'-P-C4' energy: -70.486
flat angles P-C4'-P energy: -80.628
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 3194.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 2810.750110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2810.750110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.553149 (E_RNA)
where:
Base-Base interactions energy: -9.667
where: short stacking energy: -9.667
Base-Backbone interact. energy: -0.000
local terms energy: -373.886345
where:
bonds (distance) C4'-P energy: -93.271
bonds (distance) P-C4' energy: -86.781
flat angles C4'-P-C4' energy: -70.486
flat angles P-C4'-P energy: -80.628
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 3194.303 (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: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 2810.750110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2810.750110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.553149 (E_RNA)
where:
Base-Base interactions energy: -9.667
where: short stacking energy: -9.667
Base-Backbone interact. energy: -0.000
local terms energy: -373.886345
where:
bonds (distance) C4'-P energy: -93.271
bonds (distance) P-C4' energy: -86.781
flat angles C4'-P-C4' energy: -70.486
flat angles P-C4'-P energy: -80.628
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 3194.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 2810.750110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2810.750110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.553149 (E_RNA)
where:
Base-Base interactions energy: -9.667
where: short stacking energy: -9.667
Base-Backbone interact. energy: -0.000
local terms energy: -373.886345
where:
bonds (distance) C4'-P energy: -93.271
bonds (distance) P-C4' energy: -86.781
flat angles C4'-P-C4' energy: -70.486
flat angles P-C4'-P energy: -80.628
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 3194.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 2810.750110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2810.750110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.553149 (E_RNA)
where:
Base-Base interactions energy: -9.667
where: short stacking energy: -9.667
Base-Backbone interact. energy: -0.000
local terms energy: -373.886345
where:
bonds (distance) C4'-P energy: -93.271
bonds (distance) P-C4' energy: -86.781
flat angles C4'-P-C4' energy: -70.486
flat angles P-C4'-P energy: -80.628
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 3194.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 2810.750110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2810.750110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.553149 (E_RNA)
where:
Base-Base interactions energy: -9.667
where: short stacking energy: -9.667
Base-Backbone interact. energy: -0.000
local terms energy: -373.886345
where:
bonds (distance) C4'-P energy: -93.271
bonds (distance) P-C4' energy: -86.781
flat angles C4'-P-C4' energy: -70.486
flat angles P-C4'-P energy: -80.628
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 3194.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 2810.750110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2810.750110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.553149 (E_RNA)
where:
Base-Base interactions energy: -9.667
where: short stacking energy: -9.667
Base-Backbone interact. energy: -0.000
local terms energy: -373.886345
where:
bonds (distance) C4'-P energy: -93.271
bonds (distance) P-C4' energy: -86.781
flat angles C4'-P-C4' energy: -70.486
flat angles P-C4'-P energy: -80.628
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 3194.303 (S_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: 2810.750110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2810.750110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.553149 (E_RNA)
where:
Base-Base interactions energy: -9.667
where: short stacking energy: -9.667
Base-Backbone interact. energy: -0.000
local terms energy: -373.886345
where:
bonds (distance) C4'-P energy: -93.271
bonds (distance) P-C4' energy: -86.781
flat angles C4'-P-C4' energy: -70.486
flat angles P-C4'-P energy: -80.628
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 3194.303 (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: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 2810.750110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2810.750110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.553149 (E_RNA)
where:
Base-Base interactions energy: -9.667
where: short stacking energy: -9.667
Base-Backbone interact. energy: -0.000
local terms energy: -373.886345
where:
bonds (distance) C4'-P energy: -93.271
bonds (distance) P-C4' energy: -86.781
flat angles C4'-P-C4' energy: -70.486
flat angles P-C4'-P energy: -80.628
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 3194.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 2810.750110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2810.750110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.553149 (E_RNA)
where:
Base-Base interactions energy: -9.667
where: short stacking energy: -9.667
Base-Backbone interact. energy: -0.000
local terms energy: -373.886345
where:
bonds (distance) C4'-P energy: -93.271
bonds (distance) P-C4' energy: -86.781
flat angles C4'-P-C4' energy: -70.486
flat angles P-C4'-P energy: -80.628
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 3194.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -805.061148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.061148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.106368 (E_RNA)
where:
Base-Base interactions energy: -566.668
where: short stacking energy: -225.112
Base-Backbone interact. energy: 0.183
local terms energy: -264.621364
where:
bonds (distance) C4'-P energy: -54.487
bonds (distance) P-C4' energy: -65.528
flat angles C4'-P-C4' energy: -57.959
flat angles P-C4'-P energy: -36.634
tors. eta vs tors. theta energy: -50.013
Dist. restrs. and SS energy: 26.045 (S_DIST_RNA)
chem. 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: -813.207061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.207061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.116696 (E_RNA)
where:
Base-Base interactions energy: -560.856
where: short stacking energy: -242.164
Base-Backbone interact. energy: -0.183
local terms energy: -267.077464
where:
bonds (distance) C4'-P energy: -51.275
bonds (distance) P-C4' energy: -64.498
flat angles C4'-P-C4' energy: -56.291
flat angles P-C4'-P energy: -39.235
tors. eta vs tors. theta energy: -55.778
Dist. restrs. and SS energy: 14.910 (S_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: -694.400160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.400160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.114914 (E_RNA)
where:
Base-Base interactions energy: -473.706
where: short stacking energy: -198.491
Base-Backbone interact. energy: -2.821
local terms energy: -249.587758
where:
bonds (distance) C4'-P energy: -59.958
bonds (distance) P-C4' energy: -60.584
flat angles C4'-P-C4' energy: -57.393
flat angles P-C4'-P energy: -39.446
tors. eta vs tors. theta energy: -32.207
Dist. restrs. and SS energy: 31.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -705.760151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.760151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.023385 (E_RNA)
where:
Base-Base interactions energy: -539.140
where: short stacking energy: -228.167
Base-Backbone interact. energy: 0.318
local terms energy: -210.201700
where:
bonds (distance) C4'-P energy: -45.236
bonds (distance) P-C4' energy: -57.041
flat angles C4'-P-C4' energy: -42.803
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -45.304
Dist. restrs. and SS energy: 43.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -670.135893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.135893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.963264 (E_RNA)
where:
Base-Base interactions energy: -475.465
where: short stacking energy: -194.837
Base-Backbone interact. energy: -0.690
local terms energy: -215.808017
where:
bonds (distance) C4'-P energy: -34.886
bonds (distance) P-C4' energy: -68.391
flat angles C4'-P-C4' energy: -46.555
flat angles P-C4'-P energy: -21.643
tors. eta vs tors. theta energy: -44.333
Dist. restrs. and SS energy: 21.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -764.252403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.252403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.557605 (E_RNA)
where:
Base-Base interactions energy: -537.809
where: short stacking energy: -202.899
Base-Backbone interact. energy: -1.392
local terms energy: -242.356272
where:
bonds (distance) C4'-P energy: -49.466
bonds (distance) P-C4' energy: -41.795
flat angles C4'-P-C4' energy: -59.455
flat angles P-C4'-P energy: -42.938
tors. eta vs tors. theta energy: -48.702
Dist. restrs. and SS energy: 17.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -660.538176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.538176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.860348 (E_RNA)
where:
Base-Base interactions energy: -449.934
where: short stacking energy: -157.351
Base-Backbone interact. energy: 0.034
local terms energy: -228.959603
where:
bonds (distance) C4'-P energy: -51.624
bonds (distance) P-C4' energy: -55.803
flat angles C4'-P-C4' energy: -57.333
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -40.879
Dist. restrs. and SS energy: 18.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -717.621400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.621400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.083557 (E_RNA)
where:
Base-Base interactions energy: -493.585
where: short stacking energy: -219.780
Base-Backbone interact. energy: 0.033
local terms energy: -257.530970
where:
bonds (distance) C4'-P energy: -46.724
bonds (distance) P-C4' energy: -59.257
flat angles C4'-P-C4' energy: -52.980
flat angles P-C4'-P energy: -34.036
tors. eta vs tors. theta energy: -64.534
Dist. restrs. and SS energy: 33.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -533.077654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.077654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.762254 (E_RNA)
where:
Base-Base interactions energy: -413.812
where: short stacking energy: -188.228
Base-Backbone interact. energy: -3.632
local terms energy: -215.318256
where:
bonds (distance) C4'-P energy: -43.629
bonds (distance) P-C4' energy: -50.629
flat angles C4'-P-C4' energy: -50.522
flat angles P-C4'-P energy: -32.276
tors. eta vs tors. theta energy: -38.262
Dist. restrs. and SS energy: 99.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -663.067072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.067072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.904062 (E_RNA)
where:
Base-Base interactions energy: -482.983
where: short stacking energy: -196.211
Base-Backbone interact. energy: 3.689
local terms energy: -204.610086
where:
bonds (distance) C4'-P energy: -52.763
bonds (distance) P-C4' energy: -42.691
flat angles C4'-P-C4' energy: -46.376
flat angles P-C4'-P energy: -19.365
tors. eta vs tors. theta energy: -43.415
Dist. restrs. and SS energy: 20.837 (S_DIST_RNA)
chem. 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: -859.876585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.876585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.318972 (E_RNA)
where:
Base-Base interactions energy: -609.658
where: short stacking energy: -252.395
Base-Backbone interact. energy: -1.410
local terms energy: -270.251066
where:
bonds (distance) C4'-P energy: -64.557
bonds (distance) P-C4' energy: -55.409
flat angles C4'-P-C4' energy: -52.130
flat angles P-C4'-P energy: -41.625
tors. eta vs tors. theta energy: -56.530
Dist. restrs. and SS energy: 21.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -864.011000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.011000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.143385 (E_RNA)
where:
Base-Base interactions energy: -604.727
where: short stacking energy: -254.047
Base-Backbone interact. energy: 0.167
local terms energy: -277.583676
where:
bonds (distance) C4'-P energy: -57.107
bonds (distance) P-C4' energy: -58.742
flat angles C4'-P-C4' energy: -56.736
flat angles P-C4'-P energy: -46.633
tors. eta vs tors. theta energy: -58.366
Dist. restrs. and SS energy: 18.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -786.468329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.468329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.035390 (E_RNA)
where:
Base-Base interactions energy: -569.281
where: short stacking energy: -203.369
Base-Backbone interact. energy: -1.407
local terms energy: -234.347009
where:
bonds (distance) C4'-P energy: -56.914
bonds (distance) P-C4' energy: -52.581
flat angles C4'-P-C4' energy: -53.335
flat angles P-C4'-P energy: -33.686
tors. eta vs tors. theta energy: -37.831
Dist. restrs. and SS energy: 18.567 (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: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -797.465353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.465353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.225901 (E_RNA)
where:
Base-Base interactions energy: -580.475
where: short stacking energy: -216.944
Base-Backbone interact. energy: -0.050
local terms energy: -240.700493
where:
bonds (distance) C4'-P energy: -49.616
bonds (distance) P-C4' energy: -52.220
flat angles C4'-P-C4' energy: -59.628
flat angles P-C4'-P energy: -29.375
tors. eta vs tors. theta energy: -49.862
Dist. restrs. and SS energy: 23.761 (S_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: -750.473736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.473736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.956093 (E_RNA)
where:
Base-Base interactions energy: -561.019
where: short stacking energy: -218.704
Base-Backbone interact. energy: -1.310
local terms energy: -212.627232
where:
bonds (distance) C4'-P energy: -40.820
bonds (distance) P-C4' energy: -54.092
flat angles C4'-P-C4' energy: -43.315
flat angles P-C4'-P energy: -33.165
tors. eta vs tors. theta energy: -41.235
Dist. restrs. and SS energy: 24.482 (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: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -825.473890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.473890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.762410 (E_RNA)
where:
Base-Base interactions energy: -591.585
where: short stacking energy: -241.012
Base-Backbone interact. energy: -1.276
local terms energy: -250.901935
where:
bonds (distance) C4'-P energy: -44.902
bonds (distance) P-C4' energy: -50.288
flat angles C4'-P-C4' energy: -57.429
flat angles P-C4'-P energy: -42.803
tors. eta vs tors. theta energy: -55.480
Dist. restrs. and SS energy: 18.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -684.275609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.275609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.803190 (E_RNA)
where:
Base-Base interactions energy: -485.567
where: short stacking energy: -216.985
Base-Backbone interact. energy: -0.351
local terms energy: -226.885144
where:
bonds (distance) C4'-P energy: -39.589
bonds (distance) P-C4' energy: -49.827
flat angles C4'-P-C4' energy: -58.425
flat angles P-C4'-P energy: -33.906
tors. eta vs tors. theta energy: -45.138
Dist. restrs. and SS energy: 28.528 (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: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -741.933387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.933387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.870502 (E_RNA)
where:
Base-Base interactions energy: -530.314
where: short stacking energy: -206.885
Base-Backbone interact. energy: -1.367
local terms energy: -227.188858
where:
bonds (distance) C4'-P energy: -39.428
bonds (distance) P-C4' energy: -42.463
flat angles C4'-P-C4' energy: -63.031
flat angles P-C4'-P energy: -31.138
tors. eta vs tors. theta energy: -51.130
Dist. restrs. and SS energy: 16.937 (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: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -548.593165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.593165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.865189 (E_RNA)
where:
Base-Base interactions energy: -399.457
where: short stacking energy: -181.664
Base-Backbone interact. energy: -1.256
local terms energy: -214.152092
where:
bonds (distance) C4'-P energy: -53.394
bonds (distance) P-C4' energy: -51.850
flat angles C4'-P-C4' energy: -44.547
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -41.281
Dist. restrs. and SS energy: 66.272 (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: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -742.490352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.490352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.901533 (E_RNA)
where:
Base-Base interactions energy: -540.577
where: short stacking energy: -221.776
Base-Backbone interact. energy: 1.235
local terms energy: -216.559655
where:
bonds (distance) C4'-P energy: -41.335
bonds (distance) P-C4' energy: -53.805
flat angles C4'-P-C4' energy: -43.534
flat angles P-C4'-P energy: -28.798
tors. eta vs tors. theta energy: -49.088
Dist. restrs. and SS energy: 13.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -904.487568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.487568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.906761 (E_RNA)
where:
Base-Base interactions energy: -641.013
where: short stacking energy: -254.821
Base-Backbone interact. energy: -0.518
local terms energy: -275.375818
where:
bonds (distance) C4'-P energy: -60.305
bonds (distance) P-C4' energy: -54.288
flat angles C4'-P-C4' energy: -63.215
flat angles P-C4'-P energy: -38.963
tors. eta vs tors. theta energy: -58.604
Dist. restrs. and SS energy: 12.419 (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: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -873.829924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.829924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.611622 (E_RNA)
where:
Base-Base interactions energy: -613.313
where: short stacking energy: -245.343
Base-Backbone interact. energy: -0.499
local terms energy: -280.799085
where:
bonds (distance) C4'-P energy: -70.738
bonds (distance) P-C4' energy: -49.502
flat angles C4'-P-C4' energy: -59.584
flat angles P-C4'-P energy: -37.846
tors. eta vs tors. theta energy: -63.129
Dist. restrs. and SS energy: 20.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -853.001399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.001399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.906749 (E_RNA)
where:
Base-Base interactions energy: -609.244
where: short stacking energy: -240.268
Base-Backbone interact. energy: -1.864
local terms energy: -259.798434
where:
bonds (distance) C4'-P energy: -57.195
bonds (distance) P-C4' energy: -64.705
flat angles C4'-P-C4' energy: -58.113
flat angles P-C4'-P energy: -38.335
tors. eta vs tors. theta energy: -41.451
Dist. restrs. and SS energy: 17.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -854.934223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.934223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.854402 (E_RNA)
where:
Base-Base interactions energy: -618.165
where: short stacking energy: -250.569
Base-Backbone interact. energy: 0.612
local terms energy: -250.301428
where:
bonds (distance) C4'-P energy: -45.942
bonds (distance) P-C4' energy: -41.577
flat angles C4'-P-C4' energy: -67.804
flat angles P-C4'-P energy: -37.855
tors. eta vs tors. theta energy: -57.123
Dist. restrs. and SS energy: 12.920 (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: 6
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -916.216681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.216681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.639535 (E_RNA)
where:
Base-Base interactions energy: -663.845
where: short stacking energy: -262.552
Base-Backbone interact. energy: -3.072
local terms energy: -261.722590
where:
bonds (distance) C4'-P energy: -49.247
bonds (distance) P-C4' energy: -52.561
flat angles C4'-P-C4' energy: -51.129
flat angles P-C4'-P energy: -43.517
tors. eta vs tors. theta energy: -65.269
Dist. restrs. and SS energy: 12.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -854.128451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.128451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.649408 (E_RNA)
where:
Base-Base interactions energy: -631.751
where: short stacking energy: -255.655
Base-Backbone interact. energy: 1.359
local terms energy: -254.257178
where:
bonds (distance) C4'-P energy: -57.170
bonds (distance) P-C4' energy: -59.141
flat angles C4'-P-C4' energy: -49.726
flat angles P-C4'-P energy: -33.853
tors. eta vs tors. theta energy: -54.368
Dist. restrs. and SS energy: 30.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -797.683456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.683456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.102782 (E_RNA)
where:
Base-Base interactions energy: -567.696
where: short stacking energy: -235.157
Base-Backbone interact. energy: -0.804
local terms energy: -245.601847
where:
bonds (distance) C4'-P energy: -58.398
bonds (distance) P-C4' energy: -56.090
flat angles C4'-P-C4' energy: -55.552
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -55.834
Dist. restrs. and SS energy: 16.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -686.039905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.039905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.612086 (E_RNA)
where:
Base-Base interactions energy: -481.318
where: short stacking energy: -197.184
Base-Backbone interact. energy: -0.597
local terms energy: -226.696600
where:
bonds (distance) C4'-P energy: -50.722
bonds (distance) P-C4' energy: -55.307
flat angles C4'-P-C4' energy: -45.478
flat angles P-C4'-P energy: -34.549
tors. eta vs tors. theta energy: -40.641
Dist. restrs. and SS energy: 22.572 (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: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -798.709152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.709152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.108829 (E_RNA)
where:
Base-Base interactions energy: -573.612
where: short stacking energy: -236.033
Base-Backbone interact. energy: -1.733
local terms energy: -237.764472
where:
bonds (distance) C4'-P energy: -43.954
bonds (distance) P-C4' energy: -53.600
flat angles C4'-P-C4' energy: -53.003
flat angles P-C4'-P energy: -23.684
tors. eta vs tors. theta energy: -63.524
Dist. restrs. and SS energy: 14.400 (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: 4
Temperature: 1.350000
Total energy: -672.646644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.646644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.690702 (E_RNA)
where:
Base-Base interactions energy: -473.106
where: short stacking energy: -196.310
Base-Backbone interact. energy: 0.576
local terms energy: -222.161311
where:
bonds (distance) C4'-P energy: -47.556
bonds (distance) P-C4' energy: -40.734
flat angles C4'-P-C4' energy: -55.140
flat angles P-C4'-P energy: -30.986
tors. eta vs tors. theta energy: -47.745
Dist. restrs. and SS energy: 22.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -939.479539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.479539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.654557 (E_RNA)
where:
Base-Base interactions energy: -666.459
where: short stacking energy: -256.403
Base-Backbone interact. energy: -0.451
local terms energy: -280.744294
where:
bonds (distance) C4'-P energy: -60.075
bonds (distance) P-C4' energy: -63.864
flat angles C4'-P-C4' energy: -54.916
flat angles P-C4'-P energy: -45.402
tors. eta vs tors. theta energy: -56.488
Dist. restrs. and SS energy: 8.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -964.412781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.412781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.601433 (E_RNA)
where:
Base-Base interactions energy: -683.468
where: short stacking energy: -268.192
Base-Backbone interact. energy: -0.879
local terms energy: -291.254884
where:
bonds (distance) C4'-P energy: -61.070
bonds (distance) P-C4' energy: -62.407
flat angles C4'-P-C4' energy: -66.404
flat angles P-C4'-P energy: -40.659
tors. eta vs tors. theta energy: -60.715
Dist. restrs. and SS energy: 11.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -874.343856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.343856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.523881 (E_RNA)
where:
Base-Base interactions energy: -621.425
where: short stacking energy: -235.566
Base-Backbone interact. energy: -0.639
local terms energy: -271.460352
where:
bonds (distance) C4'-P energy: -53.436
bonds (distance) P-C4' energy: -59.242
flat angles C4'-P-C4' energy: -65.406
flat angles P-C4'-P energy: -38.123
tors. eta vs tors. theta energy: -55.253
Dist. restrs. and SS energy: 19.180 (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: 5
Temperature: 1.050000
Total energy: -988.129065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.129065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.052054 (E_RNA)
where:
Base-Base interactions energy: -721.983
where: short stacking energy: -291.052
Base-Backbone interact. energy: -0.903
local terms energy: -276.165990
where:
bonds (distance) C4'-P energy: -51.415
bonds (distance) P-C4' energy: -56.405
flat angles C4'-P-C4' energy: -65.253
flat angles P-C4'-P energy: -39.177
tors. eta vs tors. theta energy: -63.916
Dist. restrs. and SS energy: 10.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -852.067872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.067872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.270139 (E_RNA)
where:
Base-Base interactions energy: -609.137
where: short stacking energy: -247.405
Base-Backbone interact. energy: 2.093
local terms energy: -264.226553
where:
bonds (distance) C4'-P energy: -49.890
bonds (distance) P-C4' energy: -65.277
flat angles C4'-P-C4' energy: -58.054
flat angles P-C4'-P energy: -39.615
tors. eta vs tors. theta energy: -51.389
Dist. restrs. and SS energy: 19.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -876.222185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.222185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.855903 (E_RNA)
where:
Base-Base interactions energy: -640.915
where: short stacking energy: -275.963
Base-Backbone interact. energy: -1.960
local terms energy: -255.981603
where:
bonds (distance) C4'-P energy: -43.122
bonds (distance) P-C4' energy: -55.648
flat angles C4'-P-C4' energy: -51.299
flat angles P-C4'-P energy: -27.815
tors. eta vs tors. theta energy: -78.097
Dist. restrs. and SS energy: 22.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -799.183918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.183918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.721982 (E_RNA)
where:
Base-Base interactions energy: -565.395
where: short stacking energy: -226.122
Base-Backbone interact. energy: -0.527
local terms energy: -249.800083
where:
bonds (distance) C4'-P energy: -51.632
bonds (distance) P-C4' energy: -55.705
flat angles C4'-P-C4' energy: -59.775
flat angles P-C4'-P energy: -29.579
tors. eta vs tors. theta energy: -53.110
Dist. restrs. and SS energy: 16.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -832.944020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.944020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.588960 (E_RNA)
where:
Base-Base interactions energy: -614.521
where: short stacking energy: -255.255
Base-Backbone interact. energy: 0.137
local terms energy: -232.205181
where:
bonds (distance) C4'-P energy: -41.073
bonds (distance) P-C4' energy: -47.430
flat angles C4'-P-C4' energy: -51.982
flat angles P-C4'-P energy: -36.762
tors. eta vs tors. theta energy: -54.958
Dist. restrs. and SS energy: 13.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -632.334243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.334243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.882180 (E_RNA)
where:
Base-Base interactions energy: -442.873
where: short stacking energy: -190.677
Base-Backbone interact. energy: -1.212
local terms energy: -213.797554
where:
bonds (distance) C4'-P energy: -48.008
bonds (distance) P-C4' energy: -36.811
flat angles C4'-P-C4' energy: -45.723
flat angles P-C4'-P energy: -31.462
tors. eta vs tors. theta energy: -51.793
Dist. restrs. and SS energy: 25.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -745.007993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.007993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.659190 (E_RNA)
where:
Base-Base interactions energy: -537.200
where: short stacking energy: -214.346
Base-Backbone interact. energy: 3.494
local terms energy: -226.953820
where:
bonds (distance) C4'-P energy: -44.965
bonds (distance) P-C4' energy: -47.319
flat angles C4'-P-C4' energy: -51.085
flat angles P-C4'-P energy: -29.174
tors. eta vs tors. theta energy: -54.412
Dist. restrs. and SS energy: 15.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -994.996798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.996798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.233823 (E_RNA)
where:
Base-Base interactions energy: -708.138
where: short stacking energy: -262.886
Base-Backbone interact. energy: -1.345
local terms energy: -297.750833
where:
bonds (distance) C4'-P energy: -68.229
bonds (distance) P-C4' energy: -64.927
flat angles C4'-P-C4' energy: -64.803
flat angles P-C4'-P energy: -37.673
tors. eta vs tors. theta energy: -62.118
Dist. restrs. and SS energy: 12.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -923.385431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.385431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.543517 (E_RNA)
where:
Base-Base interactions energy: -647.908
where: short stacking energy: -249.046
Base-Backbone interact. energy: -0.376
local terms energy: -284.259546
where:
bonds (distance) C4'-P energy: -59.567
bonds (distance) P-C4' energy: -52.284
flat angles C4'-P-C4' energy: -68.277
flat angles P-C4'-P energy: -44.932
tors. eta vs tors. theta energy: -59.199
Dist. restrs. and SS energy: 9.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -1040.531773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.531773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.596826 (E_RNA)
where:
Base-Base interactions energy: -756.308
where: short stacking energy: -301.320
Base-Backbone interact. energy: 1.926
local terms energy: -297.215501
where:
bonds (distance) C4'-P energy: -56.246
bonds (distance) P-C4' energy: -58.170
flat angles C4'-P-C4' energy: -64.532
flat angles P-C4'-P energy: -46.649
tors. eta vs tors. theta energy: -71.619
Dist. restrs. and SS energy: 11.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -903.885178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.885178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.995624 (E_RNA)
where:
Base-Base interactions energy: -638.147
where: short stacking energy: -256.976
Base-Backbone interact. energy: -1.836
local terms energy: -274.011943
where:
bonds (distance) C4'-P energy: -60.370
bonds (distance) P-C4' energy: -64.014
flat angles C4'-P-C4' energy: -58.677
flat angles P-C4'-P energy: -34.097
tors. eta vs tors. theta energy: -56.853
Dist. restrs. and SS energy: 10.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -886.795789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.795789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.815991 (E_RNA)
where:
Base-Base interactions energy: -643.141
where: short stacking energy: -276.566
Base-Backbone interact. energy: -1.584
local terms energy: -269.090620
where:
bonds (distance) C4'-P energy: -59.955
bonds (distance) P-C4' energy: -42.497
flat angles C4'-P-C4' energy: -66.641
flat angles P-C4'-P energy: -31.335
tors. eta vs tors. theta energy: -68.662
Dist. restrs. and SS energy: 27.020 (S_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: -886.886680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.886680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.474484 (E_RNA)
where:
Base-Base interactions energy: -629.176
where: short stacking energy: -264.254
Base-Backbone interact. energy: -0.723
local terms energy: -271.575877
where:
bonds (distance) C4'-P energy: -49.763
bonds (distance) P-C4' energy: -49.998
flat angles C4'-P-C4' energy: -58.329
flat angles P-C4'-P energy: -38.944
tors. eta vs tors. theta energy: -74.542
Dist. restrs. and SS energy: 14.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -904.893247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.893247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.637927 (E_RNA)
where:
Base-Base interactions energy: -656.708
where: short stacking energy: -265.012
Base-Backbone interact. energy: 0.592
local terms energy: -255.521552
where:
bonds (distance) C4'-P energy: -52.817
bonds (distance) P-C4' energy: -41.764
flat angles C4'-P-C4' energy: -54.525
flat angles P-C4'-P energy: -35.269
tors. eta vs tors. theta energy: -71.147
Dist. restrs. and SS energy: 6.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -766.518808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.518808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.527047 (E_RNA)
where:
Base-Base interactions energy: -547.686
where: short stacking energy: -206.937
Base-Backbone interact. energy: 1.238
local terms energy: -240.079353
where:
bonds (distance) C4'-P energy: -49.458
bonds (distance) P-C4' energy: -42.273
flat angles C4'-P-C4' energy: -59.152
flat angles P-C4'-P energy: -29.185
tors. eta vs tors. theta energy: -60.011
Dist. restrs. and SS energy: 20.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -778.706893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.706893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.972158 (E_RNA)
where:
Base-Base interactions energy: -554.293
where: short stacking energy: -227.505
Base-Backbone interact. energy: -0.735
local terms energy: -242.944581
where:
bonds (distance) C4'-P energy: -38.040
bonds (distance) P-C4' energy: -52.691
flat angles C4'-P-C4' energy: -58.718
flat angles P-C4'-P energy: -39.992
tors. eta vs tors. theta energy: -53.504
Dist. restrs. and SS energy: 19.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -709.609333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.609333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.228727 (E_RNA)
where:
Base-Base interactions energy: -502.204
where: short stacking energy: -203.127
Base-Backbone interact. energy: -0.630
local terms energy: -229.395474
where:
bonds (distance) C4'-P energy: -53.675
bonds (distance) P-C4' energy: -43.416
flat angles C4'-P-C4' energy: -57.485
flat angles P-C4'-P energy: -22.824
tors. eta vs tors. theta energy: -51.995
Dist. restrs. and SS energy: 22.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -997.616069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.616069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.900121 (E_RNA)
where:
Base-Base interactions energy: -702.809
where: short stacking energy: -284.928
Base-Backbone interact. energy: -1.177
local terms energy: -306.913529
where:
bonds (distance) C4'-P energy: -60.122
bonds (distance) P-C4' energy: -67.861
flat angles C4'-P-C4' energy: -69.496
flat angles P-C4'-P energy: -41.083
tors. eta vs tors. theta energy: -68.352
Dist. restrs. and SS energy: 13.284 (S_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: -1084.865402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.865402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.801130 (E_RNA)
where:
Base-Base interactions energy: -791.094
where: short stacking energy: -307.608
Base-Backbone interact. energy: -3.027
local terms energy: -297.679883
where:
bonds (distance) C4'-P energy: -49.472
bonds (distance) P-C4' energy: -72.279
flat angles C4'-P-C4' energy: -62.747
flat angles P-C4'-P energy: -40.198
tors. eta vs tors. theta energy: -72.984
Dist. restrs. and SS energy: 6.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -891.797415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.797415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.977809 (E_RNA)
where:
Base-Base interactions energy: -623.129
where: short stacking energy: -244.907
Base-Backbone interact. energy: -1.139
local terms energy: -279.710211
where:
bonds (distance) C4'-P energy: -55.182
bonds (distance) P-C4' energy: -62.124
flat angles C4'-P-C4' energy: -66.657
flat angles P-C4'-P energy: -38.214
tors. eta vs tors. theta energy: -57.534
Dist. restrs. and SS energy: 12.180 (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: 4
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -894.198034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.198034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.927297 (E_RNA)
where:
Base-Base interactions energy: -640.363
where: short stacking energy: -260.977
Base-Backbone interact. energy: -1.662
local terms energy: -281.902054
where:
bonds (distance) C4'-P energy: -51.622
bonds (distance) P-C4' energy: -66.267
flat angles C4'-P-C4' energy: -55.491
flat angles P-C4'-P energy: -41.856
tors. eta vs tors. theta energy: -66.667
Dist. restrs. and SS energy: 29.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -909.142221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.142221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.992376 (E_RNA)
where:
Base-Base interactions energy: -646.957
where: short stacking energy: -257.859
Base-Backbone interact. energy: -1.222
local terms energy: -269.812630
where:
bonds (distance) C4'-P energy: -48.533
bonds (distance) P-C4' energy: -53.591
flat angles C4'-P-C4' energy: -56.702
flat angles P-C4'-P energy: -42.080
tors. eta vs tors. theta energy: -68.907
Dist. restrs. and SS energy: 8.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -954.597258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.597258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.755756 (E_RNA)
where:
Base-Base interactions energy: -677.185
where: short stacking energy: -273.718
Base-Backbone interact. energy: -0.313
local terms energy: -286.257374
where:
bonds (distance) C4'-P energy: -48.764
bonds (distance) P-C4' energy: -56.752
flat angles C4'-P-C4' energy: -62.569
flat angles P-C4'-P energy: -42.921
tors. eta vs tors. theta energy: -75.252
Dist. restrs. and SS energy: 9.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -893.253704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.253704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.287982 (E_RNA)
where:
Base-Base interactions energy: -646.307
where: short stacking energy: -267.156
Base-Backbone interact. energy: -2.556
local terms energy: -260.424971
where:
bonds (distance) C4'-P energy: -52.086
bonds (distance) P-C4' energy: -55.530
flat angles C4'-P-C4' energy: -57.175
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -73.132
Dist. restrs. and SS energy: 16.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -875.678176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.678176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.031532 (E_RNA)
where:
Base-Base interactions energy: -626.612
where: short stacking energy: -271.140
Base-Backbone interact. energy: -0.918
local terms energy: -261.501216
where:
bonds (distance) C4'-P energy: -45.119
bonds (distance) P-C4' energy: -62.208
flat angles C4'-P-C4' energy: -53.655
flat angles P-C4'-P energy: -39.407
tors. eta vs tors. theta energy: -61.112
Dist. restrs. and SS energy: 13.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -783.206116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.206116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.597298 (E_RNA)
where:
Base-Base interactions energy: -566.546
where: short stacking energy: -232.427
Base-Backbone interact. energy: -1.420
local terms energy: -231.630916
where:
bonds (distance) C4'-P energy: -44.648
bonds (distance) P-C4' energy: -47.896
flat angles C4'-P-C4' energy: -53.735
flat angles P-C4'-P energy: -30.125
tors. eta vs tors. theta energy: -55.227
Dist. restrs. and SS energy: 16.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -715.308029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.308029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.468197 (E_RNA)
where:
Base-Base interactions energy: -506.618
where: short stacking energy: -216.387
Base-Backbone interact. energy: -1.782
local terms energy: -227.068257
where:
bonds (distance) C4'-P energy: -41.434
bonds (distance) P-C4' energy: -50.155
flat angles C4'-P-C4' energy: -41.926
flat angles P-C4'-P energy: -34.968
tors. eta vs tors. theta energy: -58.585
Dist. restrs. and SS energy: 20.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -1127.424490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.424490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.794546 (E_RNA)
where:
Base-Base interactions energy: -812.626
where: short stacking energy: -334.994
Base-Backbone interact. energy: -1.808
local terms energy: -321.360876
where:
bonds (distance) C4'-P energy: -65.692
bonds (distance) P-C4' energy: -66.669
flat angles C4'-P-C4' energy: -64.505
flat angles P-C4'-P energy: -44.662
tors. eta vs tors. theta energy: -79.833
Dist. restrs. and SS energy: 8.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -993.286523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.286523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.988550 (E_RNA)
where:
Base-Base interactions energy: -710.351
where: short stacking energy: -294.103
Base-Backbone interact. energy: -0.818
local terms energy: -296.818822
where:
bonds (distance) C4'-P energy: -54.290
bonds (distance) P-C4' energy: -62.717
flat angles C4'-P-C4' energy: -60.381
flat angles P-C4'-P energy: -46.740
tors. eta vs tors. theta energy: -72.691
Dist. restrs. and SS energy: 14.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -941.822129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.822129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.564011 (E_RNA)
where:
Base-Base interactions energy: -700.657
where: short stacking energy: -276.426
Base-Backbone interact. energy: -2.905
local terms energy: -264.001402
where:
bonds (distance) C4'-P energy: -53.935
bonds (distance) P-C4' energy: -66.016
flat angles C4'-P-C4' energy: -60.055
flat angles P-C4'-P energy: -20.008
tors. eta vs tors. theta energy: -63.987
Dist. restrs. and SS energy: 25.742 (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: 2
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -877.035809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.035809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.128610 (E_RNA)
where:
Base-Base interactions energy: -602.063
where: short stacking energy: -238.934
Base-Backbone interact. energy: -1.585
local terms energy: -282.480397
where:
bonds (distance) C4'-P energy: -60.173
bonds (distance) P-C4' energy: -57.409
flat angles C4'-P-C4' energy: -60.002
flat angles P-C4'-P energy: -41.876
tors. eta vs tors. theta energy: -63.020
Dist. restrs. and SS energy: 9.093 (S_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: 8
Temperature: 1.100000
Total energy: -917.596601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.596601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.341495 (E_RNA)
where:
Base-Base interactions energy: -666.101
where: short stacking energy: -264.460
Base-Backbone interact. energy: 1.008
local terms energy: -262.248693
where:
bonds (distance) C4'-P energy: -48.481
bonds (distance) P-C4' energy: -53.619
flat angles C4'-P-C4' energy: -53.749
flat angles P-C4'-P energy: -38.191
tors. eta vs tors. theta energy: -68.209
Dist. restrs. and SS energy: 9.745 (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: 10
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -958.109413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.109413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.304360 (E_RNA)
where:
Base-Base interactions energy: -695.348
where: short stacking energy: -292.252
Base-Backbone interact. energy: -0.788
local terms energy: -272.168615
where:
bonds (distance) C4'-P energy: -56.942
bonds (distance) P-C4' energy: -41.767
flat angles C4'-P-C4' energy: -65.595
flat angles P-C4'-P energy: -31.757
tors. eta vs tors. theta energy: -76.108
Dist. restrs. and SS energy: 10.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -896.125180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.125180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.549344 (E_RNA)
where:
Base-Base interactions energy: -647.469
where: short stacking energy: -264.192
Base-Backbone interact. energy: -0.200
local terms energy: -261.880359
where:
bonds (distance) C4'-P energy: -60.251
bonds (distance) P-C4' energy: -46.848
flat angles C4'-P-C4' energy: -54.685
flat angles P-C4'-P energy: -27.468
tors. eta vs tors. theta energy: -72.629
Dist. restrs. and SS energy: 13.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -875.318981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.318981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.182461 (E_RNA)
where:
Base-Base interactions energy: -645.804
where: short stacking energy: -264.914
Base-Backbone interact. energy: -0.221
local terms energy: -243.157565
where:
bonds (distance) C4'-P energy: -48.455
bonds (distance) P-C4' energy: -43.502
flat angles C4'-P-C4' energy: -48.575
flat angles P-C4'-P energy: -34.675
tors. eta vs tors. theta energy: -67.950
Dist. restrs. and SS energy: 13.863 (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: 8
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -828.083081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.083081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.338133 (E_RNA)
where:
Base-Base interactions energy: -582.753
where: short stacking energy: -253.368
Base-Backbone interact. energy: 0.397
local terms energy: -260.982379
where:
bonds (distance) C4'-P energy: -52.991
bonds (distance) P-C4' energy: -47.984
flat angles C4'-P-C4' energy: -59.485
flat angles P-C4'-P energy: -29.918
tors. eta vs tors. theta energy: -70.604
Dist. restrs. and SS energy: 15.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -766.926472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.926472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.229150 (E_RNA)
where:
Base-Base interactions energy: -535.091
where: short stacking energy: -233.947
Base-Backbone interact. energy: -0.775
local terms energy: -254.363592
where:
bonds (distance) C4'-P energy: -43.803
bonds (distance) P-C4' energy: -46.897
flat angles C4'-P-C4' energy: -63.164
flat angles P-C4'-P energy: -39.825
tors. eta vs tors. theta energy: -60.675
Dist. restrs. and SS energy: 23.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -1129.952864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.952864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.052341 (E_RNA)
where:
Base-Base interactions energy: -808.380
where: short stacking energy: -325.909
Base-Backbone interact. energy: -1.119
local terms energy: -326.553815
where:
bonds (distance) C4'-P energy: -65.714
bonds (distance) P-C4' energy: -64.916
flat angles C4'-P-C4' energy: -64.853
flat angles P-C4'-P energy: -46.707
tors. eta vs tors. theta energy: -84.364
Dist. restrs. and SS energy: 6.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -984.751779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.751779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.534287 (E_RNA)
where:
Base-Base interactions energy: -694.737
where: short stacking energy: -301.801
Base-Backbone interact. energy: -2.247
local terms energy: -304.550372
where:
bonds (distance) C4'-P energy: -62.612
bonds (distance) P-C4' energy: -60.307
flat angles C4'-P-C4' energy: -61.215
flat angles P-C4'-P energy: -47.565
tors. eta vs tors. theta energy: -72.851
Dist. restrs. and SS energy: 16.783 (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: 4
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -977.168048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.168048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.763983 (E_RNA)
where:
Base-Base interactions energy: -720.916
where: short stacking energy: -288.144
Base-Backbone interact. energy: -1.220
local terms energy: -279.627770
where:
bonds (distance) C4'-P energy: -59.883
bonds (distance) P-C4' energy: -61.988
flat angles C4'-P-C4' energy: -57.320
flat angles P-C4'-P energy: -30.350
tors. eta vs tors. theta energy: -70.086
Dist. restrs. and SS energy: 24.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -936.767337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.767337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.822791 (E_RNA)
where:
Base-Base interactions energy: -691.022
where: short stacking energy: -267.676
Base-Backbone interact. energy: 4.238
local terms energy: -252.038514
where:
bonds (distance) C4'-P energy: -40.686
bonds (distance) P-C4' energy: -52.581
flat angles C4'-P-C4' energy: -59.572
flat angles P-C4'-P energy: -36.678
tors. eta vs tors. theta energy: -62.521
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -864.992455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.992455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.558567 (E_RNA)
where:
Base-Base interactions energy: -621.814
where: short stacking energy: -263.638
Base-Backbone interact. energy: -2.507
local terms energy: -259.237474
where:
bonds (distance) C4'-P energy: -38.853
bonds (distance) P-C4' energy: -58.795
flat angles C4'-P-C4' energy: -63.716
flat angles P-C4'-P energy: -35.282
tors. eta vs tors. theta energy: -62.591
Dist. restrs. and SS energy: 18.566 (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: 10
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -981.711726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.711726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.131914 (E_RNA)
where:
Base-Base interactions energy: -709.934
where: short stacking energy: -295.073
Base-Backbone interact. energy: -0.685
local terms energy: -280.513090
where:
bonds (distance) C4'-P energy: -44.603
bonds (distance) P-C4' energy: -55.489
flat angles C4'-P-C4' energy: -57.281
flat angles P-C4'-P energy: -43.305
tors. eta vs tors. theta energy: -79.835
Dist. restrs. and SS energy: 9.420 (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: 5
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -918.771411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.771411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.381280 (E_RNA)
where:
Base-Base interactions energy: -650.460
where: short stacking energy: -275.029
Base-Backbone interact. energy: 1.562
local terms energy: -279.483133
where:
bonds (distance) C4'-P energy: -54.786
bonds (distance) P-C4' energy: -48.598
flat angles C4'-P-C4' energy: -63.826
flat angles P-C4'-P energy: -34.298
tors. eta vs tors. theta energy: -77.976
Dist. restrs. and SS energy: 9.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -903.765224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.765224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.483844 (E_RNA)
where:
Base-Base interactions energy: -654.402
where: short stacking energy: -271.944
Base-Backbone interact. energy: 0.723
local terms energy: -261.805668
where:
bonds (distance) C4'-P energy: -55.762
bonds (distance) P-C4' energy: -46.625
flat angles C4'-P-C4' energy: -55.997
flat angles P-C4'-P energy: -29.114
tors. eta vs tors. theta energy: -74.308
Dist. restrs. and SS energy: 11.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -846.943774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.943774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.414430 (E_RNA)
where:
Base-Base interactions energy: -608.028
where: short stacking energy: -240.581
Base-Backbone interact. energy: -0.643
local terms energy: -248.743298
where:
bonds (distance) C4'-P energy: -48.501
bonds (distance) P-C4' energy: -47.442
flat angles C4'-P-C4' energy: -56.012
flat angles P-C4'-P energy: -35.986
tors. eta vs tors. theta energy: -60.802
Dist. restrs. and SS energy: 10.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -792.975364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.975364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.331618 (E_RNA)
where:
Base-Base interactions energy: -555.913
where: short stacking energy: -240.514
Base-Backbone interact. energy: -1.485
local terms energy: -243.934090
where:
bonds (distance) C4'-P energy: -45.326
bonds (distance) P-C4' energy: -54.289
flat angles C4'-P-C4' energy: -49.560
flat angles P-C4'-P energy: -27.963
tors. eta vs tors. theta energy: -66.795
Dist. restrs. and SS energy: 8.356 (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: 6
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -1125.867075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.867075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.329944 (E_RNA)
where:
Base-Base interactions energy: -808.324
where: short stacking energy: -333.664
Base-Backbone interact. energy: -1.160
local terms energy: -324.845772
where:
bonds (distance) C4'-P energy: -68.448
bonds (distance) P-C4' energy: -63.648
flat angles C4'-P-C4' energy: -67.791
flat angles P-C4'-P energy: -42.048
tors. eta vs tors. theta energy: -82.911
Dist. restrs. and SS energy: 8.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -982.567356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.567356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.892802 (E_RNA)
where:
Base-Base interactions energy: -698.569
where: short stacking energy: -281.938
Base-Backbone interact. energy: -1.924
local terms energy: -293.399541
where:
bonds (distance) C4'-P energy: -58.879
bonds (distance) P-C4' energy: -55.884
flat angles C4'-P-C4' energy: -59.676
flat angles P-C4'-P energy: -51.573
tors. eta vs tors. theta energy: -67.388
Dist. restrs. and SS energy: 11.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -972.459155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.459155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.724798 (E_RNA)
where:
Base-Base interactions energy: -700.298
where: short stacking energy: -279.610
Base-Backbone interact. energy: 0.398
local terms energy: -276.825470
where:
bonds (distance) C4'-P energy: -51.326
bonds (distance) P-C4' energy: -62.292
flat angles C4'-P-C4' energy: -58.573
flat angles P-C4'-P energy: -40.196
tors. eta vs tors. theta energy: -64.439
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: 4, replica: 4
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -946.783088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.783088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.494138 (E_RNA)
where:
Base-Base interactions energy: -699.773
where: short stacking energy: -299.062
Base-Backbone interact. energy: -0.746
local terms energy: -275.974587
where:
bonds (distance) C4'-P energy: -48.110
bonds (distance) P-C4' energy: -62.217
flat angles C4'-P-C4' energy: -67.957
flat angles P-C4'-P energy: -29.146
tors. eta vs tors. theta energy: -68.545
Dist. restrs. and SS energy: 29.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -1035.246557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.246557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.348740 (E_RNA)
where:
Base-Base interactions energy: -746.321
where: short stacking energy: -314.707
Base-Backbone interact. energy: -1.078
local terms energy: -292.949315
where:
bonds (distance) C4'-P energy: -45.105
bonds (distance) P-C4' energy: -46.662
flat angles C4'-P-C4' energy: -73.190
flat angles P-C4'-P energy: -38.452
tors. eta vs tors. theta energy: -89.541
Dist. restrs. and SS energy: 5.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -871.338583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.338583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.814342 (E_RNA)
where:
Base-Base interactions energy: -627.884
where: short stacking energy: -252.699
Base-Backbone interact. energy: -0.100
local terms energy: -259.830604
where:
bonds (distance) C4'-P energy: -55.150
bonds (distance) P-C4' energy: -51.391
flat angles C4'-P-C4' energy: -55.281
flat angles P-C4'-P energy: -39.954
tors. eta vs tors. theta energy: -58.055
Dist. restrs. and SS energy: 16.476 (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: 5
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -895.936950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.936950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.310741 (E_RNA)
where:
Base-Base interactions energy: -638.277
where: short stacking energy: -300.712
Base-Backbone interact. energy: -0.515
local terms energy: -269.518853
where:
bonds (distance) C4'-P energy: -48.989
bonds (distance) P-C4' energy: -64.410
flat angles C4'-P-C4' energy: -51.397
flat angles P-C4'-P energy: -28.792
tors. eta vs tors. theta energy: -75.930
Dist. restrs. and SS energy: 12.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -957.349563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.349563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.176806 (E_RNA)
where:
Base-Base interactions energy: -699.433
where: short stacking energy: -294.436
Base-Backbone interact. energy: -0.516
local terms energy: -265.228709
where:
bonds (distance) C4'-P energy: -44.545
bonds (distance) P-C4' energy: -44.081
flat angles C4'-P-C4' energy: -55.974
flat angles P-C4'-P energy: -40.502
tors. eta vs tors. theta energy: -80.127
Dist. restrs. and SS energy: 7.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -858.571790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.571790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.425081 (E_RNA)
where:
Base-Base interactions energy: -604.252
where: short stacking energy: -256.953
Base-Backbone interact. energy: -2.077
local terms energy: -260.095546
where:
bonds (distance) C4'-P energy: -47.492
bonds (distance) P-C4' energy: -49.936
flat angles C4'-P-C4' energy: -53.595
flat angles P-C4'-P energy: -41.573
tors. eta vs tors. theta energy: -67.500
Dist. restrs. and SS energy: 7.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -824.987397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.987397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.794378 (E_RNA)
where:
Base-Base interactions energy: -597.794
where: short stacking energy: -240.990
Base-Backbone interact. energy: -0.353
local terms energy: -240.647179
where:
bonds (distance) C4'-P energy: -36.238
bonds (distance) P-C4' energy: -48.349
flat angles C4'-P-C4' energy: -56.696
flat angles P-C4'-P energy: -34.889
tors. eta vs tors. theta energy: -64.475
Dist. restrs. and SS energy: 13.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -1129.862194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.862194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.381158 (E_RNA)
where:
Base-Base interactions energy: -830.615
where: short stacking energy: -340.202
Base-Backbone interact. energy: -1.713
local terms energy: -306.053273
where:
bonds (distance) C4'-P energy: -56.655
bonds (distance) P-C4' energy: -56.466
flat angles C4'-P-C4' energy: -68.150
flat angles P-C4'-P energy: -37.477
tors. eta vs tors. theta energy: -87.305
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: 2, replica: 1
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -1032.536374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.536374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.131313 (E_RNA)
where:
Base-Base interactions energy: -735.469
where: short stacking energy: -313.056
Base-Backbone interact. energy: 1.057
local terms energy: -304.719674
where:
bonds (distance) C4'-P energy: -62.398
bonds (distance) P-C4' energy: -57.257
flat angles C4'-P-C4' energy: -65.464
flat angles P-C4'-P energy: -38.344
tors. eta vs tors. theta energy: -81.257
Dist. restrs. and SS energy: 6.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -950.367405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.367405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.991760 (E_RNA)
where:
Base-Base interactions energy: -689.624
where: short stacking energy: -282.413
Base-Backbone interact. energy: -0.525
local terms energy: -274.843011
where:
bonds (distance) C4'-P energy: -60.412
bonds (distance) P-C4' energy: -53.363
flat angles C4'-P-C4' energy: -54.867
flat angles P-C4'-P energy: -35.393
tors. eta vs tors. theta energy: -70.808
Dist. restrs. and SS energy: 14.624 (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: 10
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -1042.485400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.485400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.186309 (E_RNA)
where:
Base-Base interactions energy: -744.604
where: short stacking energy: -316.675
Base-Backbone interact. energy: -1.574
local terms energy: -302.008209
where:
bonds (distance) C4'-P energy: -62.772
bonds (distance) P-C4' energy: -55.169
flat angles C4'-P-C4' energy: -67.154
flat angles P-C4'-P energy: -30.212
tors. eta vs tors. theta energy: -86.701
Dist. restrs. and SS energy: 5.701 (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: 11
Temperature: 1.100000
Total energy: -921.551724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.551724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.096209 (E_RNA)
where:
Base-Base interactions energy: -678.009
where: short stacking energy: -263.745
Base-Backbone interact. energy: -1.119
local terms energy: -264.968666
where:
bonds (distance) C4'-P energy: -47.634
bonds (distance) P-C4' energy: -61.496
flat angles C4'-P-C4' energy: -51.761
flat angles P-C4'-P energy: -30.843
tors. eta vs tors. theta energy: -73.236
Dist. restrs. and SS energy: 22.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -894.388332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.388332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.836159 (E_RNA)
where:
Base-Base interactions energy: -637.293
where: short stacking energy: -261.263
Base-Backbone interact. energy: -0.770
local terms energy: -271.773830
where:
bonds (distance) C4'-P energy: -53.042
bonds (distance) P-C4' energy: -56.028
flat angles C4'-P-C4' energy: -63.055
flat angles P-C4'-P energy: -34.022
tors. eta vs tors. theta energy: -65.627
Dist. restrs. and SS energy: 15.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -921.300464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.300464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.917400 (E_RNA)
where:
Base-Base interactions energy: -663.978
where: short stacking energy: -274.614
Base-Backbone interact. energy: -0.790
local terms energy: -265.149316
where:
bonds (distance) C4'-P energy: -46.352
bonds (distance) P-C4' energy: -61.693
flat angles C4'-P-C4' energy: -57.174
flat angles P-C4'-P energy: -33.210
tors. eta vs tors. theta energy: -66.720
Dist. restrs. and SS energy: 8.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -948.500982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.500982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.380227 (E_RNA)
where:
Base-Base interactions energy: -701.255
where: short stacking energy: -275.852
Base-Backbone interact. energy: -0.955
local terms energy: -256.170035
where:
bonds (distance) C4'-P energy: -50.274
bonds (distance) P-C4' energy: -43.181
flat angles C4'-P-C4' energy: -59.453
flat angles P-C4'-P energy: -31.456
tors. eta vs tors. theta energy: -71.805
Dist. restrs. and SS energy: 9.879 (S_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: 11
Temperature: 1.300000
Total energy: -844.817705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.817705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.905073 (E_RNA)
where:
Base-Base interactions energy: -620.826
where: short stacking energy: -259.655
Base-Backbone interact. energy: 0.756
local terms energy: -231.835478
where:
bonds (distance) C4'-P energy: -36.664
bonds (distance) P-C4' energy: -48.809
flat angles C4'-P-C4' energy: -56.901
flat angles P-C4'-P energy: -21.569
tors. eta vs tors. theta energy: -67.892
Dist. restrs. and SS energy: 7.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -870.506270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.506270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.914813 (E_RNA)
where:
Base-Base interactions energy: -617.456
where: short stacking energy: -265.342
Base-Backbone interact. energy: -1.461
local terms energy: -264.997643
where:
bonds (distance) C4'-P energy: -51.922
bonds (distance) P-C4' energy: -54.055
flat angles C4'-P-C4' energy: -52.443
flat angles P-C4'-P energy: -36.420
tors. eta vs tors. theta energy: -70.158
Dist. restrs. and SS energy: 13.409 (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: 6
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -1148.152742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.152742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.790556 (E_RNA)
where:
Base-Base interactions energy: -836.811
where: short stacking energy: -338.554
Base-Backbone interact. energy: 0.500
local terms energy: -317.480353
where:
bonds (distance) C4'-P energy: -60.269
bonds (distance) P-C4' energy: -65.137
flat angles C4'-P-C4' energy: -61.404
flat angles P-C4'-P energy: -50.890
tors. eta vs tors. theta energy: -79.781
Dist. restrs. and SS energy: 5.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -1017.049717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.049717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.476977 (E_RNA)
where:
Base-Base interactions energy: -719.513
where: short stacking energy: -297.836
Base-Backbone interact. energy: -0.063
local terms energy: -304.901702
where:
bonds (distance) C4'-P energy: -64.408
bonds (distance) P-C4' energy: -57.727
flat angles C4'-P-C4' energy: -54.836
flat angles P-C4'-P energy: -48.018
tors. eta vs tors. theta energy: -79.912
Dist. restrs. and SS energy: 7.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -1061.111179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.111179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.123225 (E_RNA)
where:
Base-Base interactions energy: -753.179
where: short stacking energy: -316.668
Base-Backbone interact. energy: -0.824
local terms energy: -313.120054
where:
bonds (distance) C4'-P energy: -62.959
bonds (distance) P-C4' energy: -60.507
flat angles C4'-P-C4' energy: -69.920
flat angles P-C4'-P energy: -36.455
tors. eta vs tors. theta energy: -83.279
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: 4, replica: 3
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -932.655270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.655270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.754122 (E_RNA)
where:
Base-Base interactions energy: -668.088
where: short stacking energy: -268.721
Base-Backbone interact. energy: 0.272
local terms energy: -277.938281
where:
bonds (distance) C4'-P energy: -60.590
bonds (distance) P-C4' energy: -59.274
flat angles C4'-P-C4' energy: -55.213
flat angles P-C4'-P energy: -36.024
tors. eta vs tors. theta energy: -66.838
Dist. restrs. and SS energy: 13.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -945.053918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.053918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.296936 (E_RNA)
where:
Base-Base interactions energy: -671.471
where: short stacking energy: -273.833
Base-Backbone interact. energy: -1.079
local terms energy: -281.747298
where:
bonds (distance) C4'-P energy: -53.094
bonds (distance) P-C4' energy: -62.068
flat angles C4'-P-C4' energy: -67.554
flat angles P-C4'-P energy: -32.770
tors. eta vs tors. theta energy: -66.261
Dist. restrs. and SS energy: 9.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -897.936564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.936564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.112852 (E_RNA)
where:
Base-Base interactions energy: -656.793
where: short stacking energy: -257.094
Base-Backbone interact. energy: 0.646
local terms energy: -259.966001
where:
bonds (distance) C4'-P energy: -52.302
bonds (distance) P-C4' energy: -61.636
flat angles C4'-P-C4' energy: -52.560
flat angles P-C4'-P energy: -33.893
tors. eta vs tors. theta energy: -59.576
Dist. restrs. and SS energy: 18.176 (S_DIST_RNA)
chem. 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: -984.784010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.784010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.233489 (E_RNA)
where:
Base-Base interactions energy: -711.688
where: short stacking energy: -283.809
Base-Backbone interact. energy: -0.940
local terms energy: -276.605835
where:
bonds (distance) C4'-P energy: -56.689
bonds (distance) P-C4' energy: -48.784
flat angles C4'-P-C4' energy: -54.520
flat angles P-C4'-P energy: -35.813
tors. eta vs tors. theta energy: -80.800
Dist. restrs. and SS energy: 4.449 (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: 5
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -885.293112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.293112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.588932 (E_RNA)
where:
Base-Base interactions energy: -646.023
where: short stacking energy: -269.631
Base-Backbone interact. energy: -1.678
local terms energy: -251.887671
where:
bonds (distance) C4'-P energy: -51.528
bonds (distance) P-C4' energy: -41.057
flat angles C4'-P-C4' energy: -49.040
flat angles P-C4'-P energy: -39.411
tors. eta vs tors. theta energy: -70.852
Dist. restrs. and SS energy: 14.296 (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: 7
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -874.612400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.612400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.268963 (E_RNA)
where:
Base-Base interactions energy: -634.185
where: short stacking energy: -247.847
Base-Backbone interact. energy: -1.600
local terms energy: -246.484159
where:
bonds (distance) C4'-P energy: -38.742
bonds (distance) P-C4' energy: -54.691
flat angles C4'-P-C4' energy: -59.971
flat angles P-C4'-P energy: -28.970
tors. eta vs tors. theta energy: -64.110
Dist. restrs. and SS energy: 7.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -848.313954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.313954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.285623 (E_RNA)
where:
Base-Base interactions energy: -604.572
where: short stacking energy: -253.059
Base-Backbone interact. energy: -0.318
local terms energy: -256.396123
where:
bonds (distance) C4'-P energy: -38.677
bonds (distance) P-C4' energy: -49.938
flat angles C4'-P-C4' energy: -57.756
flat angles P-C4'-P energy: -35.627
tors. eta vs tors. theta energy: -74.397
Dist. restrs. and SS energy: 12.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -1136.164343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.164343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.864940 (E_RNA)
where:
Base-Base interactions energy: -818.922
where: short stacking energy: -328.069
Base-Backbone interact. energy: -0.413
local terms energy: -322.529866
where:
bonds (distance) C4'-P energy: -65.395
bonds (distance) P-C4' energy: -56.510
flat angles C4'-P-C4' energy: -68.948
flat angles P-C4'-P energy: -45.689
tors. eta vs tors. theta energy: -85.989
Dist. restrs. and SS energy: 5.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -1088.352481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.352481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.728268 (E_RNA)
where:
Base-Base interactions energy: -767.576
where: short stacking energy: -316.815
Base-Backbone interact. energy: 0.730
local terms energy: -326.882292
where:
bonds (distance) C4'-P energy: -58.882
bonds (distance) P-C4' energy: -58.082
flat angles C4'-P-C4' energy: -71.761
flat angles P-C4'-P energy: -46.388
tors. eta vs tors. theta energy: -91.770
Dist. restrs. and SS energy: 5.376 (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: 1
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -1024.771502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.771502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.902677 (E_RNA)
where:
Base-Base interactions energy: -729.846
where: short stacking energy: -307.531
Base-Backbone interact. energy: -0.854
local terms energy: -301.202981
where:
bonds (distance) C4'-P energy: -64.919
bonds (distance) P-C4' energy: -46.718
flat angles C4'-P-C4' energy: -64.706
flat angles P-C4'-P energy: -43.427
tors. eta vs tors. theta energy: -81.432
Dist. restrs. and SS energy: 7.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -981.278948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.278948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.531329 (E_RNA)
where:
Base-Base interactions energy: -696.231
where: short stacking energy: -291.548
Base-Backbone interact. energy: 0.631
local terms energy: -296.930920
where:
bonds (distance) C4'-P energy: -48.327
bonds (distance) P-C4' energy: -60.541
flat angles C4'-P-C4' energy: -66.889
flat angles P-C4'-P energy: -44.386
tors. eta vs tors. theta energy: -76.788
Dist. restrs. and SS energy: 11.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -877.677939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.677939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.390274 (E_RNA)
where:
Base-Base interactions energy: -618.346
where: short stacking energy: -245.672
Base-Backbone interact. energy: -0.110
local terms energy: -273.933756
where:
bonds (distance) C4'-P energy: -60.822
bonds (distance) P-C4' energy: -49.355
flat angles C4'-P-C4' energy: -65.735
flat angles P-C4'-P energy: -41.397
tors. eta vs tors. theta energy: -56.625
Dist. restrs. and SS energy: 14.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -1018.293864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.293864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.473954 (E_RNA)
where:
Base-Base interactions energy: -719.156
where: short stacking energy: -293.287
Base-Backbone interact. energy: 0.459
local terms energy: -304.776211
where:
bonds (distance) C4'-P energy: -54.634
bonds (distance) P-C4' energy: -57.473
flat angles C4'-P-C4' energy: -69.611
flat angles P-C4'-P energy: -41.771
tors. eta vs tors. theta energy: -81.288
Dist. restrs. and SS energy: 5.180 (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: 4
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -889.909609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.909609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.500771 (E_RNA)
where:
Base-Base interactions energy: -656.843
where: short stacking energy: -250.235
Base-Backbone interact. energy: -0.820
local terms energy: -250.837714
where:
bonds (distance) C4'-P energy: -45.605
bonds (distance) P-C4' energy: -51.527
flat angles C4'-P-C4' energy: -56.548
flat angles P-C4'-P energy: -39.964
tors. eta vs tors. theta energy: -57.194
Dist. restrs. and SS energy: 18.591 (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: 7
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -900.399477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.399477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.449461 (E_RNA)
where:
Base-Base interactions energy: -642.646
where: short stacking energy: -254.258
Base-Backbone interact. energy: 2.889
local terms energy: -274.692215
where:
bonds (distance) C4'-P energy: -50.282
bonds (distance) P-C4' energy: -59.048
flat angles C4'-P-C4' energy: -55.405
flat angles P-C4'-P energy: -36.340
tors. eta vs tors. theta energy: -73.618
Dist. restrs. and SS energy: 14.050 (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: 5
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -872.586939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.586939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.504739 (E_RNA)
where:
Base-Base interactions energy: -630.549
where: short stacking energy: -263.054
Base-Backbone interact. energy: -0.447
local terms energy: -258.509015
where:
bonds (distance) C4'-P energy: -44.528
bonds (distance) P-C4' energy: -53.639
flat angles C4'-P-C4' energy: -54.840
flat angles P-C4'-P energy: -36.000
tors. eta vs tors. theta energy: -69.502
Dist. restrs. and SS energy: 16.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -843.014763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.014763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.908034 (E_RNA)
where:
Base-Base interactions energy: -618.769
where: short stacking energy: -262.893
Base-Backbone interact. energy: 0.506
local terms energy: -245.645056
where:
bonds (distance) C4'-P energy: -27.964
bonds (distance) P-C4' energy: -52.983
flat angles C4'-P-C4' energy: -62.395
flat angles P-C4'-P energy: -28.024
tors. eta vs tors. theta energy: -74.279
Dist. restrs. and SS energy: 20.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -1147.652951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.652951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.652447 (E_RNA)
where:
Base-Base interactions energy: -831.476
where: short stacking energy: -345.874
Base-Backbone interact. energy: -0.302
local terms energy: -322.873989
where:
bonds (distance) C4'-P energy: -66.248
bonds (distance) P-C4' energy: -55.435
flat angles C4'-P-C4' energy: -66.088
flat angles P-C4'-P energy: -46.404
tors. eta vs tors. theta energy: -88.699
Dist. restrs. and SS energy: 6.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -1107.105536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.105536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.652405 (E_RNA)
where:
Base-Base interactions energy: -779.457
where: short stacking energy: -322.243
Base-Backbone interact. energy: -3.019
local terms energy: -330.176477
where:
bonds (distance) C4'-P energy: -64.691
bonds (distance) P-C4' energy: -69.080
flat angles C4'-P-C4' energy: -68.630
flat angles P-C4'-P energy: -37.178
tors. eta vs tors. theta energy: -90.597
Dist. restrs. and SS energy: 5.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -1033.828064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.828064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.722814 (E_RNA)
where:
Base-Base interactions energy: -744.108
where: short stacking energy: -323.713
Base-Backbone interact. energy: -0.456
local terms energy: -296.158765
where:
bonds (distance) C4'-P energy: -52.328
bonds (distance) P-C4' energy: -56.490
flat angles C4'-P-C4' energy: -63.799
flat angles P-C4'-P energy: -37.901
tors. eta vs tors. theta energy: -85.641
Dist. restrs. and SS energy: 6.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -990.283659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.283659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.314724 (E_RNA)
where:
Base-Base interactions energy: -701.348
where: short stacking energy: -301.399
Base-Backbone interact. energy: 0.634
local terms energy: -303.600581
where:
bonds (distance) C4'-P energy: -62.455
bonds (distance) P-C4' energy: -64.807
flat angles C4'-P-C4' energy: -60.541
flat angles P-C4'-P energy: -40.871
tors. eta vs tors. theta energy: -74.925
Dist. restrs. and SS energy: 14.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -1028.885867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.885867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.915344 (E_RNA)
where:
Base-Base interactions energy: -722.566
where: short stacking energy: -298.309
Base-Backbone interact. energy: -2.584
local terms energy: -312.765674
where:
bonds (distance) C4'-P energy: -64.500
bonds (distance) P-C4' energy: -54.927
flat angles C4'-P-C4' energy: -66.552
flat angles P-C4'-P energy: -40.126
tors. eta vs tors. theta energy: -86.661
Dist. restrs. and SS energy: 9.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -942.999398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.999398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.429315 (E_RNA)
where:
Base-Base interactions energy: -676.064
where: short stacking energy: -286.482
Base-Backbone interact. energy: -0.770
local terms energy: -281.595807
where:
bonds (distance) C4'-P energy: -52.542
bonds (distance) P-C4' energy: -66.523
flat angles C4'-P-C4' energy: -55.001
flat angles P-C4'-P energy: -37.896
tors. eta vs tors. theta energy: -69.633
Dist. restrs. and SS energy: 15.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -933.358081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.358081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.360075 (E_RNA)
where:
Base-Base interactions energy: -645.226
where: short stacking energy: -290.035
Base-Backbone interact. energy: 0.373
local terms energy: -295.506700
where:
bonds (distance) C4'-P energy: -57.526
bonds (distance) P-C4' energy: -52.639
flat angles C4'-P-C4' energy: -69.552
flat angles P-C4'-P energy: -30.605
tors. eta vs tors. theta energy: -85.185
Dist. restrs. and SS energy: 7.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -847.805702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.805702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.132744 (E_RNA)
where:
Base-Base interactions energy: -617.495
where: short stacking energy: -246.974
Base-Backbone interact. energy: 2.163
local terms energy: -256.800672
where:
bonds (distance) C4'-P energy: -41.963
bonds (distance) P-C4' energy: -56.087
flat angles C4'-P-C4' energy: -56.429
flat angles P-C4'-P energy: -37.100
tors. eta vs tors. theta energy: -65.222
Dist. restrs. and SS energy: 24.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -891.926611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.926611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.230066 (E_RNA)
where:
Base-Base interactions energy: -650.833
where: short stacking energy: -260.654
Base-Backbone interact. energy: 0.240
local terms energy: -248.637073
where:
bonds (distance) C4'-P energy: -46.278
bonds (distance) P-C4' energy: -32.545
flat angles C4'-P-C4' energy: -59.828
flat angles P-C4'-P energy: -36.586
tors. eta vs tors. theta energy: -73.400
Dist. restrs. and SS energy: 7.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -887.499266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.499266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.456791 (E_RNA)
where:
Base-Base interactions energy: -629.048
where: short stacking energy: -253.233
Base-Backbone interact. energy: -1.478
local terms energy: -266.931683
where:
bonds (distance) C4'-P energy: -50.225
bonds (distance) P-C4' energy: -47.819
flat angles C4'-P-C4' energy: -53.056
flat angles P-C4'-P energy: -44.810
tors. eta vs tors. theta energy: -71.022
Dist. restrs. and SS energy: 9.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1142.932841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.932841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.662652 (E_RNA)
where:
Base-Base interactions energy: -819.917
where: short stacking energy: -341.241
Base-Backbone interact. energy: -0.797
local terms energy: -329.949512
where:
bonds (distance) C4'-P energy: -66.631
bonds (distance) P-C4' energy: -65.003
flat angles C4'-P-C4' energy: -60.033
flat angles P-C4'-P energy: -49.462
tors. eta vs tors. theta energy: -88.820
Dist. restrs. and SS energy: 7.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -1097.618528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.618528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.290800 (E_RNA)
where:
Base-Base interactions energy: -782.736
where: short stacking energy: -332.679
Base-Backbone interact. energy: -1.540
local terms energy: -322.015105
where:
bonds (distance) C4'-P energy: -64.014
bonds (distance) P-C4' energy: -63.971
flat angles C4'-P-C4' energy: -70.332
flat angles P-C4'-P energy: -34.129
tors. eta vs tors. theta energy: -89.569
Dist. restrs. and SS energy: 8.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -1073.135427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.135427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.274008 (E_RNA)
where:
Base-Base interactions energy: -773.436
where: short stacking energy: -319.669
Base-Backbone interact. energy: 1.047
local terms energy: -304.884189
where:
bonds (distance) C4'-P energy: -56.194
bonds (distance) P-C4' energy: -59.454
flat angles C4'-P-C4' energy: -65.006
flat angles P-C4'-P energy: -41.836
tors. eta vs tors. theta energy: -82.394
Dist. restrs. and SS energy: 4.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -1041.014532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.014532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.688396 (E_RNA)
where:
Base-Base interactions energy: -756.737
where: short stacking energy: -325.499
Base-Backbone interact. energy: 1.970
local terms energy: -294.921952
where:
bonds (distance) C4'-P energy: -53.271
bonds (distance) P-C4' energy: -51.312
flat angles C4'-P-C4' energy: -62.798
flat angles P-C4'-P energy: -41.470
tors. eta vs tors. theta energy: -86.072
Dist. restrs. and SS energy: 8.674 (S_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: 15
Temperature: 1.100000
Total energy: -1001.332401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.332401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.475112 (E_RNA)
where:
Base-Base interactions energy: -691.272
where: short stacking energy: -269.616
Base-Backbone interact. energy: -0.988
local terms energy: -319.215149
where:
bonds (distance) C4'-P energy: -66.601
bonds (distance) P-C4' energy: -65.316
flat angles C4'-P-C4' energy: -63.486
flat angles P-C4'-P energy: -40.773
tors. eta vs tors. theta energy: -83.038
Dist. restrs. and SS energy: 10.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -963.158921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.158921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.967697 (E_RNA)
where:
Base-Base interactions energy: -686.331
where: short stacking energy: -283.337
Base-Backbone interact. energy: -1.664
local terms energy: -280.973019
where:
bonds (distance) C4'-P energy: -51.427
bonds (distance) P-C4' energy: -54.880
flat angles C4'-P-C4' energy: -62.214
flat angles P-C4'-P energy: -33.329
tors. eta vs tors. theta energy: -79.123
Dist. restrs. and SS energy: 5.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -944.093617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.093617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.653032 (E_RNA)
where:
Base-Base interactions energy: -677.776
where: short stacking energy: -271.040
Base-Backbone interact. energy: -2.670
local terms energy: -275.207196
where:
bonds (distance) C4'-P energy: -45.995
bonds (distance) P-C4' energy: -53.013
flat angles C4'-P-C4' energy: -59.623
flat angles P-C4'-P energy: -44.576
tors. eta vs tors. theta energy: -72.002
Dist. restrs. and SS energy: 11.559 (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: 5
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -900.296328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.296328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.706083 (E_RNA)
where:
Base-Base interactions energy: -639.552
where: short stacking energy: -269.695
Base-Backbone interact. energy: -0.783
local terms energy: -270.371156
where:
bonds (distance) C4'-P energy: -48.327
bonds (distance) P-C4' energy: -49.699
flat angles C4'-P-C4' energy: -57.136
flat angles P-C4'-P energy: -37.174
tors. eta vs tors. theta energy: -78.035
Dist. restrs. and SS energy: 10.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -857.996480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.996480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.596396 (E_RNA)
where:
Base-Base interactions energy: -621.486
where: short stacking energy: -257.855
Base-Backbone interact. energy: -1.466
local terms energy: -249.644488
where:
bonds (distance) C4'-P energy: -44.759
bonds (distance) P-C4' energy: -47.520
flat angles C4'-P-C4' energy: -60.616
flat angles P-C4'-P energy: -24.649
tors. eta vs tors. theta energy: -72.100
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: 10, replica: 8
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -867.490091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.490091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.948902 (E_RNA)
where:
Base-Base interactions energy: -618.484
where: short stacking energy: -253.208
Base-Backbone interact. energy: -2.220
local terms energy: -255.245194
where:
bonds (distance) C4'-P energy: -48.816
bonds (distance) P-C4' energy: -49.051
flat angles C4'-P-C4' energy: -49.109
flat angles P-C4'-P energy: -37.951
tors. eta vs tors. theta energy: -70.318
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: 10
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -1129.728019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.728019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.414695 (E_RNA)
where:
Base-Base interactions energy: -806.273
where: short stacking energy: -337.411
Base-Backbone interact. energy: -1.425
local terms energy: -327.716609
where:
bonds (distance) C4'-P energy: -66.541
bonds (distance) P-C4' energy: -61.831
flat angles C4'-P-C4' energy: -63.626
flat angles P-C4'-P energy: -44.969
tors. eta vs tors. theta energy: -90.749
Dist. restrs. and SS energy: 5.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -1135.015087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.015087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.226674 (E_RNA)
where:
Base-Base interactions energy: -825.066
where: short stacking energy: -347.706
Base-Backbone interact. energy: -0.837
local terms energy: -318.323448
where:
bonds (distance) C4'-P energy: -67.669
bonds (distance) P-C4' energy: -53.833
flat angles C4'-P-C4' energy: -68.742
flat angles P-C4'-P energy: -34.010
tors. eta vs tors. theta energy: -94.070
Dist. restrs. and SS energy: 9.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -1065.173209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.173209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.239032 (E_RNA)
where:
Base-Base interactions energy: -754.150
where: short stacking energy: -319.308
Base-Backbone interact. energy: -0.837
local terms energy: -314.252049
where:
bonds (distance) C4'-P energy: -60.344
bonds (distance) P-C4' energy: -56.434
flat angles C4'-P-C4' energy: -65.286
flat angles P-C4'-P energy: -41.690
tors. eta vs tors. theta energy: -90.497
Dist. restrs. and SS energy: 4.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -1055.332675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.332675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.839641 (E_RNA)
where:
Base-Base interactions energy: -758.156
where: short stacking energy: -318.234
Base-Backbone interact. energy: 2.817
local terms energy: -307.500587
where:
bonds (distance) C4'-P energy: -59.863
bonds (distance) P-C4' energy: -55.318
flat angles C4'-P-C4' energy: -64.326
flat angles P-C4'-P energy: -43.631
tors. eta vs tors. theta energy: -84.362
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: 5, replica: 7
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -1006.641613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.641613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.161351 (E_RNA)
where:
Base-Base interactions energy: -704.926
where: short stacking energy: -290.914
Base-Backbone interact. energy: -0.543
local terms energy: -304.692252
where:
bonds (distance) C4'-P energy: -60.564
bonds (distance) P-C4' energy: -59.487
flat angles C4'-P-C4' energy: -69.976
flat angles P-C4'-P energy: -34.533
tors. eta vs tors. theta energy: -80.132
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: 6, replica: 2
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -971.483131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.483131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.014790 (E_RNA)
where:
Base-Base interactions energy: -691.336
where: short stacking energy: -294.796
Base-Backbone interact. energy: 0.802
local terms energy: -288.480297
where:
bonds (distance) C4'-P energy: -58.879
bonds (distance) P-C4' energy: -45.347
flat angles C4'-P-C4' energy: -62.525
flat angles P-C4'-P energy: -43.163
tors. eta vs tors. theta energy: -78.566
Dist. restrs. and SS energy: 7.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -945.855131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.855131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.261031 (E_RNA)
where:
Base-Base interactions energy: -662.228
where: short stacking energy: -283.275
Base-Backbone interact. energy: 0.696
local terms energy: -292.728944
where:
bonds (distance) C4'-P energy: -59.250
bonds (distance) P-C4' energy: -56.350
flat angles C4'-P-C4' energy: -65.586
flat angles P-C4'-P energy: -36.429
tors. eta vs tors. theta energy: -75.114
Dist. restrs. and SS energy: 8.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -911.243071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.243071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.788176 (E_RNA)
where:
Base-Base interactions energy: -653.855
where: short stacking energy: -287.219
Base-Backbone interact. energy: 2.179
local terms energy: -273.111845
where:
bonds (distance) C4'-P energy: -55.730
bonds (distance) P-C4' energy: -48.660
flat angles C4'-P-C4' energy: -51.902
flat angles P-C4'-P energy: -39.813
tors. eta vs tors. theta energy: -77.007
Dist. restrs. and SS energy: 13.545 (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: 4
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -895.154198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.154198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.778355 (E_RNA)
where:
Base-Base interactions energy: -655.165
where: short stacking energy: -264.802
Base-Backbone interact. energy: -0.372
local terms energy: -253.241052
where:
bonds (distance) C4'-P energy: -47.357
bonds (distance) P-C4' energy: -42.093
flat angles C4'-P-C4' energy: -61.897
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -77.515
Dist. restrs. and SS energy: 13.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -901.701288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.701288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.682334 (E_RNA)
where:
Base-Base interactions energy: -652.962
where: short stacking energy: -267.267
Base-Backbone interact. energy: -0.432
local terms energy: -255.289239
where:
bonds (distance) C4'-P energy: -39.975
bonds (distance) P-C4' energy: -48.174
flat angles C4'-P-C4' energy: -54.048
flat angles P-C4'-P energy: -40.750
tors. eta vs tors. theta energy: -72.342
Dist. restrs. and SS energy: 6.981 (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: 10
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1128.748884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.748884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.985034 (E_RNA)
where:
Base-Base interactions energy: -785.609
where: short stacking energy: -335.776
Base-Backbone interact. energy: -1.485
local terms energy: -345.890805
where:
bonds (distance) C4'-P energy: -64.362
bonds (distance) P-C4' energy: -66.255
flat angles C4'-P-C4' energy: -72.894
flat angles P-C4'-P energy: -52.281
tors. eta vs tors. theta energy: -90.100
Dist. restrs. and SS energy: 4.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -1126.185539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.185539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.061826 (E_RNA)
where:
Base-Base interactions energy: -808.051
where: short stacking energy: -339.895
Base-Backbone interact. energy: -0.814
local terms energy: -324.196813
where:
bonds (distance) C4'-P energy: -67.332
bonds (distance) P-C4' energy: -57.247
flat angles C4'-P-C4' energy: -66.990
flat angles P-C4'-P energy: -45.136
tors. eta vs tors. theta energy: -87.492
Dist. restrs. and SS energy: 6.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -1064.205888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.205888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.451341 (E_RNA)
where:
Base-Base interactions energy: -762.134
where: short stacking energy: -305.315
Base-Backbone interact. energy: -0.188
local terms energy: -305.129612
where:
bonds (distance) C4'-P energy: -58.327
bonds (distance) P-C4' energy: -61.055
flat angles C4'-P-C4' energy: -65.494
flat angles P-C4'-P energy: -40.488
tors. eta vs tors. theta energy: -79.767
Dist. restrs. and SS energy: 3.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -1078.764482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.764482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.681301 (E_RNA)
where:
Base-Base interactions energy: -776.110
where: short stacking energy: -326.694
Base-Backbone interact. energy: -3.394
local terms energy: -305.176732
where:
bonds (distance) C4'-P energy: -53.367
bonds (distance) P-C4' energy: -62.522
flat angles C4'-P-C4' energy: -61.226
flat angles P-C4'-P energy: -38.363
tors. eta vs tors. theta energy: -89.698
Dist. restrs. and SS energy: 5.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -1039.552761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.552761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.989254 (E_RNA)
where:
Base-Base interactions energy: -738.087
where: short stacking energy: -306.224
Base-Backbone interact. energy: -0.258
local terms energy: -308.644422
where:
bonds (distance) C4'-P energy: -59.050
bonds (distance) P-C4' energy: -64.922
flat angles C4'-P-C4' energy: -65.955
flat angles P-C4'-P energy: -37.696
tors. eta vs tors. theta energy: -81.021
Dist. restrs. and SS energy: 7.436 (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: 2
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -960.937043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.937043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.631703 (E_RNA)
where:
Base-Base interactions energy: -695.131
where: short stacking energy: -302.390
Base-Backbone interact. energy: -1.238
local terms energy: -275.262790
where:
bonds (distance) C4'-P energy: -39.619
bonds (distance) P-C4' energy: -62.027
flat angles C4'-P-C4' energy: -63.004
flat angles P-C4'-P energy: -32.441
tors. eta vs tors. theta energy: -78.173
Dist. restrs. and SS energy: 10.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -985.677785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.677785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.462535 (E_RNA)
where:
Base-Base interactions energy: -704.082
where: short stacking energy: -283.749
Base-Backbone interact. energy: -0.016
local terms energy: -285.363783
where:
bonds (distance) C4'-P energy: -53.879
bonds (distance) P-C4' energy: -53.297
flat angles C4'-P-C4' energy: -62.417
flat angles P-C4'-P energy: -42.232
tors. eta vs tors. theta energy: -73.538
Dist. restrs. and SS energy: 3.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -971.819748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.819748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.869100 (E_RNA)
where:
Base-Base interactions energy: -711.455
where: short stacking energy: -284.892
Base-Backbone interact. energy: -0.522
local terms energy: -263.891732
where:
bonds (distance) C4'-P energy: -55.080
bonds (distance) P-C4' energy: -49.991
flat angles C4'-P-C4' energy: -47.189
flat angles P-C4'-P energy: -33.021
tors. eta vs tors. theta energy: -78.611
Dist. restrs. and SS energy: 4.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -926.723127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.723127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.522812 (E_RNA)
where:
Base-Base interactions energy: -666.159
where: short stacking energy: -272.066
Base-Backbone interact. energy: -0.100
local terms energy: -269.263448
where:
bonds (distance) C4'-P energy: -55.517
bonds (distance) P-C4' energy: -45.966
flat angles C4'-P-C4' energy: -48.363
flat angles P-C4'-P energy: -46.587
tors. eta vs tors. theta energy: -72.830
Dist. restrs. and SS energy: 8.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -952.083157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.083157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.304055 (E_RNA)
where:
Base-Base interactions energy: -668.298
where: short stacking energy: -274.443
Base-Backbone interact. energy: -0.452
local terms energy: -294.553436
where:
bonds (distance) C4'-P energy: -48.093
bonds (distance) P-C4' energy: -55.397
flat angles C4'-P-C4' energy: -69.344
flat angles P-C4'-P energy: -43.351
tors. eta vs tors. theta energy: -78.369
Dist. restrs. and SS energy: 11.221 (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: 6
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -1168.439188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.439188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.789739 (E_RNA)
where:
Base-Base interactions energy: -821.788
where: short stacking energy: -339.687
Base-Backbone interact. energy: 0.754
local terms energy: -352.755744
where:
bonds (distance) C4'-P energy: -68.682
bonds (distance) P-C4' energy: -68.243
flat angles C4'-P-C4' energy: -78.606
flat angles P-C4'-P energy: -42.033
tors. eta vs tors. theta energy: -95.191
Dist. restrs. and SS energy: 5.351 (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: 10
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -1104.809168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.809168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.155527 (E_RNA)
where:
Base-Base interactions energy: -797.881
where: short stacking energy: -334.514
Base-Backbone interact. energy: -0.941
local terms energy: -311.333457
where:
bonds (distance) C4'-P energy: -52.893
bonds (distance) P-C4' energy: -68.859
flat angles C4'-P-C4' energy: -57.991
flat angles P-C4'-P energy: -42.536
tors. eta vs tors. theta energy: -89.054
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: 3, replica: 7
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -1073.767649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.767649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.240238 (E_RNA)
where:
Base-Base interactions energy: -785.008
where: short stacking energy: -311.071
Base-Backbone interact. energy: -1.214
local terms energy: -295.017977
where:
bonds (distance) C4'-P energy: -53.792
bonds (distance) P-C4' energy: -59.510
flat angles C4'-P-C4' energy: -53.329
flat angles P-C4'-P energy: -42.370
tors. eta vs tors. theta energy: -86.017
Dist. restrs. and SS energy: 7.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -1052.477477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.477477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.587999 (E_RNA)
where:
Base-Base interactions energy: -755.830
where: short stacking energy: -287.528
Base-Backbone interact. energy: -0.862
local terms energy: -297.896046
where:
bonds (distance) C4'-P energy: -56.666
bonds (distance) P-C4' energy: -48.551
flat angles C4'-P-C4' energy: -67.081
flat angles P-C4'-P energy: -41.750
tors. eta vs tors. theta energy: -83.847
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -1033.808658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.808658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.359220 (E_RNA)
where:
Base-Base interactions energy: -740.189
where: short stacking energy: -296.397
Base-Backbone interact. energy: -1.867
local terms energy: -295.302386
where:
bonds (distance) C4'-P energy: -47.047
bonds (distance) P-C4' energy: -58.919
flat angles C4'-P-C4' energy: -62.846
flat angles P-C4'-P energy: -39.686
tors. eta vs tors. theta energy: -86.805
Dist. restrs. and SS energy: 3.551 (S_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: 18
Temperature: 1.150000
Total energy: -973.765552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.765552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.050716 (E_RNA)
where:
Base-Base interactions energy: -696.228
where: short stacking energy: -290.368
Base-Backbone interact. energy: 0.222
local terms energy: -288.044731
where:
bonds (distance) C4'-P energy: -57.936
bonds (distance) P-C4' energy: -54.877
flat angles C4'-P-C4' energy: -59.283
flat angles P-C4'-P energy: -32.124
tors. eta vs tors. theta energy: -83.825
Dist. restrs. and SS energy: 10.285 (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: 18
Temperature: 1.200000
Total energy: -996.180592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.180592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.311001 (E_RNA)
where:
Base-Base interactions energy: -728.508
where: short stacking energy: -301.567
Base-Backbone interact. energy: 0.049
local terms energy: -277.851912
where:
bonds (distance) C4'-P energy: -57.538
bonds (distance) P-C4' energy: -42.831
flat angles C4'-P-C4' energy: -61.116
flat angles P-C4'-P energy: -41.828
tors. eta vs tors. theta energy: -74.539
Dist. restrs. and SS energy: 10.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -972.145244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.145244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.625409 (E_RNA)
where:
Base-Base interactions energy: -703.154
where: short stacking energy: -284.462
Base-Backbone interact. energy: 0.699
local terms energy: -273.169513
where:
bonds (distance) C4'-P energy: -44.650
bonds (distance) P-C4' energy: -53.871
flat angles C4'-P-C4' energy: -65.200
flat angles P-C4'-P energy: -33.503
tors. eta vs tors. theta energy: -75.944
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: 9, replica: 5
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -901.483997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.483997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.673278 (E_RNA)
where:
Base-Base interactions energy: -651.579
where: short stacking energy: -265.691
Base-Backbone interact. energy: 1.361
local terms energy: -263.454765
where:
bonds (distance) C4'-P energy: -50.007
bonds (distance) P-C4' energy: -44.225
flat angles C4'-P-C4' energy: -64.232
flat angles P-C4'-P energy: -37.992
tors. eta vs tors. theta energy: -67.000
Dist. restrs. and SS energy: 12.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -884.850840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.850840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.821497 (E_RNA)
where:
Base-Base interactions energy: -660.736
where: short stacking energy: -289.254
Base-Backbone interact. energy: -1.353
local terms energy: -234.732733
where:
bonds (distance) C4'-P energy: -47.758
bonds (distance) P-C4' energy: -39.006
flat angles C4'-P-C4' energy: -48.147
flat angles P-C4'-P energy: -28.494
tors. eta vs tors. theta energy: -71.329
Dist. restrs. and SS energy: 11.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -1167.190237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.190237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.100917 (E_RNA)
where:
Base-Base interactions energy: -841.544
where: short stacking energy: -354.085
Base-Backbone interact. energy: 6.061
local terms energy: -340.617712
where:
bonds (distance) C4'-P energy: -63.691
bonds (distance) P-C4' energy: -65.686
flat angles C4'-P-C4' energy: -71.221
flat angles P-C4'-P energy: -46.199
tors. eta vs tors. theta energy: -93.821
Dist. restrs. and SS energy: 8.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1116.095544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.095544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.170953 (E_RNA)
where:
Base-Base interactions energy: -789.221
where: short stacking energy: -330.293
Base-Backbone interact. energy: 0.832
local terms energy: -332.782162
where:
bonds (distance) C4'-P energy: -62.517
bonds (distance) P-C4' energy: -58.876
flat angles C4'-P-C4' energy: -65.412
flat angles P-C4'-P energy: -50.855
tors. eta vs tors. theta energy: -95.122
Dist. restrs. and SS energy: 5.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -1079.810873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.810873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.185606 (E_RNA)
where:
Base-Base interactions energy: -771.271
where: short stacking energy: -317.884
Base-Backbone interact. energy: -0.060
local terms energy: -313.854980
where:
bonds (distance) C4'-P energy: -57.357
bonds (distance) P-C4' energy: -59.999
flat angles C4'-P-C4' energy: -64.076
flat angles P-C4'-P energy: -45.956
tors. eta vs tors. theta energy: -86.467
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: 4, replica: 9
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -1067.121456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.121456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.567648 (E_RNA)
where:
Base-Base interactions energy: -772.584
where: short stacking energy: -319.247
Base-Backbone interact. energy: -1.944
local terms energy: -297.039945
where:
bonds (distance) C4'-P energy: -60.875
bonds (distance) P-C4' energy: -55.010
flat angles C4'-P-C4' energy: -59.154
flat angles P-C4'-P energy: -35.723
tors. eta vs tors. theta energy: -86.278
Dist. restrs. and SS energy: 4.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -1037.090145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.090145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.088989 (E_RNA)
where:
Base-Base interactions energy: -754.955
where: short stacking energy: -315.737
Base-Backbone interact. energy: -0.375
local terms energy: -286.758901
where:
bonds (distance) C4'-P energy: -49.895
bonds (distance) P-C4' energy: -51.670
flat angles C4'-P-C4' energy: -63.709
flat angles P-C4'-P energy: -37.798
tors. eta vs tors. theta energy: -83.687
Dist. restrs. and SS energy: 4.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -1007.761681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.761681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.295999 (E_RNA)
where:
Base-Base interactions energy: -729.585
where: short stacking energy: -309.848
Base-Backbone interact. energy: -1.109
local terms energy: -286.602093
where:
bonds (distance) C4'-P energy: -36.239
bonds (distance) P-C4' energy: -52.762
flat angles C4'-P-C4' energy: -68.883
flat angles P-C4'-P energy: -42.931
tors. eta vs tors. theta energy: -85.787
Dist. restrs. and SS energy: 9.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -971.952765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.952765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.251504 (E_RNA)
where:
Base-Base interactions energy: -687.387
where: short stacking energy: -288.638
Base-Backbone interact. energy: -0.955
local terms energy: -291.908805
where:
bonds (distance) C4'-P energy: -59.959
bonds (distance) P-C4' energy: -43.159
flat angles C4'-P-C4' energy: -64.376
flat angles P-C4'-P energy: -40.548
tors. eta vs tors. theta energy: -83.866
Dist. restrs. and SS energy: 8.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -978.818607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.818607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.451174 (E_RNA)
where:
Base-Base interactions energy: -718.291
where: short stacking energy: -284.895
Base-Backbone interact. energy: 2.024
local terms energy: -264.183807
where:
bonds (distance) C4'-P energy: -47.607
bonds (distance) P-C4' energy: -50.708
flat angles C4'-P-C4' energy: -58.195
flat angles P-C4'-P energy: -28.811
tors. eta vs tors. theta energy: -78.863
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -904.854664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.854664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.825888 (E_RNA)
where:
Base-Base interactions energy: -653.562
where: short stacking energy: -261.129
Base-Backbone interact. energy: -1.645
local terms energy: -257.619141
where:
bonds (distance) C4'-P energy: -56.321
bonds (distance) P-C4' energy: -41.819
flat angles C4'-P-C4' energy: -55.343
flat angles P-C4'-P energy: -35.369
tors. eta vs tors. theta energy: -68.767
Dist. restrs. and SS energy: 7.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -926.361979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.361979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.949718 (E_RNA)
where:
Base-Base interactions energy: -667.961
where: short stacking energy: -285.909
Base-Backbone interact. energy: -1.126
local terms energy: -269.862887
where:
bonds (distance) C4'-P energy: -42.333
bonds (distance) P-C4' energy: -45.789
flat angles C4'-P-C4' energy: -63.110
flat angles P-C4'-P energy: -38.416
tors. eta vs tors. theta energy: -80.215
Dist. restrs. and SS energy: 12.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1188.155565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.155565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.907265 (E_RNA)
where:
Base-Base interactions energy: -854.029
where: short stacking energy: -353.621
Base-Backbone interact. energy: -1.165
local terms energy: -337.713233
where:
bonds (distance) C4'-P energy: -62.440
bonds (distance) P-C4' energy: -64.024
flat angles C4'-P-C4' energy: -69.547
flat angles P-C4'-P energy: -49.152
tors. eta vs tors. theta energy: -92.552
Dist. restrs. and SS energy: 4.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -1122.391901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.391901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.765922 (E_RNA)
where:
Base-Base interactions energy: -799.773
where: short stacking energy: -332.330
Base-Backbone interact. energy: -1.602
local terms energy: -325.391483
where:
bonds (distance) C4'-P energy: -53.427
bonds (distance) P-C4' energy: -54.747
flat angles C4'-P-C4' energy: -73.709
flat angles P-C4'-P energy: -52.335
tors. eta vs tors. theta energy: -91.173
Dist. restrs. and SS energy: 4.374 (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: 7
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -1087.827155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.827155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.961881 (E_RNA)
where:
Base-Base interactions energy: -783.381
where: short stacking energy: -315.998
Base-Backbone interact. energy: 0.788
local terms energy: -309.369249
where:
bonds (distance) C4'-P energy: -54.305
bonds (distance) P-C4' energy: -62.234
flat angles C4'-P-C4' energy: -62.151
flat angles P-C4'-P energy: -46.690
tors. eta vs tors. theta energy: -83.990
Dist. restrs. and SS energy: 4.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -1055.533972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.533972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.856866 (E_RNA)
where:
Base-Base interactions energy: -753.140
where: short stacking energy: -311.025
Base-Backbone interact. energy: -2.003
local terms energy: -307.714065
where:
bonds (distance) C4'-P energy: -51.044
bonds (distance) P-C4' energy: -66.094
flat angles C4'-P-C4' energy: -63.110
flat angles P-C4'-P energy: -40.103
tors. eta vs tors. theta energy: -87.363
Dist. restrs. and SS energy: 7.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -1037.322794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.322794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.874734 (E_RNA)
where:
Base-Base interactions energy: -757.528
where: short stacking energy: -323.697
Base-Backbone interact. energy: 1.866
local terms energy: -289.212560
where:
bonds (distance) C4'-P energy: -49.592
bonds (distance) P-C4' energy: -53.769
flat angles C4'-P-C4' energy: -58.787
flat angles P-C4'-P energy: -42.892
tors. eta vs tors. theta energy: -84.173
Dist. restrs. and SS energy: 7.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -988.690822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.690822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.716517 (E_RNA)
where:
Base-Base interactions energy: -703.508
where: short stacking energy: -295.507
Base-Backbone interact. energy: 2.877
local terms energy: -297.085649
where:
bonds (distance) C4'-P energy: -44.524
bonds (distance) P-C4' energy: -61.911
flat angles C4'-P-C4' energy: -68.694
flat angles P-C4'-P energy: -39.990
tors. eta vs tors. theta energy: -81.967
Dist. restrs. and SS energy: 9.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -1014.260529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.260529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.786401 (E_RNA)
where:
Base-Base interactions energy: -728.769
where: short stacking energy: -283.808
Base-Backbone interact. energy: -0.456
local terms energy: -286.561682
where:
bonds (distance) C4'-P energy: -63.366
bonds (distance) P-C4' energy: -56.326
flat angles C4'-P-C4' energy: -62.028
flat angles P-C4'-P energy: -21.648
tors. eta vs tors. theta energy: -83.193
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: 8, replica: 2
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -945.247312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.247312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.718066 (E_RNA)
where:
Base-Base interactions energy: -692.146
where: short stacking energy: -279.966
Base-Backbone interact. energy: -1.537
local terms energy: -261.034307
where:
bonds (distance) C4'-P energy: -49.371
bonds (distance) P-C4' energy: -50.872
flat angles C4'-P-C4' energy: -52.930
flat angles P-C4'-P energy: -32.726
tors. eta vs tors. theta energy: -75.135
Dist. restrs. and SS energy: 9.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -935.345581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.345581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.272398 (E_RNA)
where:
Base-Base interactions energy: -675.121
where: short stacking energy: -274.127
Base-Backbone interact. energy: -1.547
local terms energy: -269.604108
where:
bonds (distance) C4'-P energy: -53.568
bonds (distance) P-C4' energy: -40.953
flat angles C4'-P-C4' energy: -61.147
flat angles P-C4'-P energy: -42.053
tors. eta vs tors. theta energy: -71.882
Dist. restrs. and SS energy: 10.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -885.654054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.654054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.029645 (E_RNA)
where:
Base-Base interactions energy: -632.795
where: short stacking energy: -265.205
Base-Backbone interact. energy: -1.162
local terms energy: -267.072611
where:
bonds (distance) C4'-P energy: -45.355
bonds (distance) P-C4' energy: -54.215
flat angles C4'-P-C4' energy: -58.859
flat angles P-C4'-P energy: -33.200
tors. eta vs tors. theta energy: -75.444
Dist. restrs. and SS energy: 15.376 (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: 6
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -1160.312638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.312638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.750777 (E_RNA)
where:
Base-Base interactions energy: -841.263
where: short stacking energy: -347.991
Base-Backbone interact. energy: -0.898
local terms energy: -325.589360
where:
bonds (distance) C4'-P energy: -63.860
bonds (distance) P-C4' energy: -61.223
flat angles C4'-P-C4' energy: -69.628
flat angles P-C4'-P energy: -39.023
tors. eta vs tors. theta energy: -91.855
Dist. restrs. and SS energy: 7.438 (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: 10
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -1106.548600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.548600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.773022 (E_RNA)
where:
Base-Base interactions energy: -789.753
where: short stacking energy: -333.312
Base-Backbone interact. energy: -0.874
local terms energy: -321.146314
where:
bonds (distance) C4'-P energy: -59.956
bonds (distance) P-C4' energy: -53.806
flat angles C4'-P-C4' energy: -73.009
flat angles P-C4'-P energy: -45.421
tors. eta vs tors. theta energy: -88.955
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: 3, replica: 7
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -1097.874616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.874616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.704708 (E_RNA)
where:
Base-Base interactions energy: -783.691
where: short stacking energy: -318.139
Base-Backbone interact. energy: -0.765
local terms energy: -317.249277
where:
bonds (distance) C4'-P energy: -61.779
bonds (distance) P-C4' energy: -55.309
flat angles C4'-P-C4' energy: -65.362
flat angles P-C4'-P energy: -44.326
tors. eta vs tors. theta energy: -90.474
Dist. restrs. and SS energy: 3.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -1068.641817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.641817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.835464 (E_RNA)
where:
Base-Base interactions energy: -764.176
where: short stacking energy: -311.257
Base-Backbone interact. energy: -1.174
local terms energy: -310.485169
where:
bonds (distance) C4'-P energy: -52.632
bonds (distance) P-C4' energy: -60.161
flat angles C4'-P-C4' energy: -66.785
flat angles P-C4'-P energy: -44.714
tors. eta vs tors. theta energy: -86.192
Dist. restrs. and SS energy: 7.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -1037.946178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.946178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.041895 (E_RNA)
where:
Base-Base interactions energy: -741.672
where: short stacking energy: -315.521
Base-Backbone interact. energy: -1.178
local terms energy: -302.191754
where:
bonds (distance) C4'-P energy: -49.366
bonds (distance) P-C4' energy: -52.826
flat angles C4'-P-C4' energy: -67.758
flat angles P-C4'-P energy: -38.981
tors. eta vs tors. theta energy: -93.262
Dist. restrs. and SS energy: 7.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -1026.088754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.088754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.501464 (E_RNA)
where:
Base-Base interactions energy: -735.984
where: short stacking energy: -309.359
Base-Backbone interact. energy: -0.615
local terms energy: -295.902444
where:
bonds (distance) C4'-P energy: -55.678
bonds (distance) P-C4' energy: -48.149
flat angles C4'-P-C4' energy: -61.372
flat angles P-C4'-P energy: -41.047
tors. eta vs tors. theta energy: -89.656
Dist. restrs. and SS energy: 6.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -1000.492787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.492787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.053541 (E_RNA)
where:
Base-Base interactions energy: -728.724
where: short stacking energy: -320.439
Base-Backbone interact. energy: 0.846
local terms energy: -279.176161
where:
bonds (distance) C4'-P energy: -29.689
bonds (distance) P-C4' energy: -47.357
flat angles C4'-P-C4' energy: -72.592
flat angles P-C4'-P energy: -42.990
tors. eta vs tors. theta energy: -86.548
Dist. restrs. and SS energy: 6.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -952.731931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.731931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.504642 (E_RNA)
where:
Base-Base interactions energy: -661.047
where: short stacking energy: -287.569
Base-Backbone interact. energy: -1.463
local terms energy: -298.994259
where:
bonds (distance) C4'-P energy: -56.754
bonds (distance) P-C4' energy: -59.755
flat angles C4'-P-C4' energy: -67.435
flat angles P-C4'-P energy: -38.896
tors. eta vs tors. theta energy: -76.154
Dist. restrs. and SS energy: 8.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -896.420935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.420935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.496583 (E_RNA)
where:
Base-Base interactions energy: -641.674
where: short stacking energy: -271.659
Base-Backbone interact. energy: -1.028
local terms energy: -272.794102
where:
bonds (distance) C4'-P energy: -41.085
bonds (distance) P-C4' energy: -55.276
flat angles C4'-P-C4' energy: -53.973
flat angles P-C4'-P energy: -46.204
tors. eta vs tors. theta energy: -76.257
Dist. restrs. and SS energy: 19.076 (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: 8
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -910.747508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.747508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.230627 (E_RNA)
where:
Base-Base interactions energy: -647.287
where: short stacking energy: -272.956
Base-Backbone interact. energy: -0.736
local terms energy: -273.207365
where:
bonds (distance) C4'-P energy: -52.126
bonds (distance) P-C4' energy: -51.420
flat angles C4'-P-C4' energy: -59.307
flat angles P-C4'-P energy: -31.291
tors. eta vs tors. theta energy: -79.063
Dist. restrs. and SS energy: 10.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -1149.673075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.673075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.121687 (E_RNA)
where:
Base-Base interactions energy: -803.856
where: short stacking energy: -321.885
Base-Backbone interact. energy: -0.358
local terms energy: -352.907095
where:
bonds (distance) C4'-P energy: -67.204
bonds (distance) P-C4' energy: -70.004
flat angles C4'-P-C4' energy: -71.831
flat angles P-C4'-P energy: -49.478
tors. eta vs tors. theta energy: -94.390
Dist. restrs. and SS energy: 7.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -1137.475649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.475649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.440021 (E_RNA)
where:
Base-Base interactions energy: -810.149
where: short stacking energy: -329.309
Base-Backbone interact. energy: -3.251
local terms energy: -332.040330
where:
bonds (distance) C4'-P energy: -63.485
bonds (distance) P-C4' energy: -58.579
flat angles C4'-P-C4' energy: -73.366
flat angles P-C4'-P energy: -41.823
tors. eta vs tors. theta energy: -94.788
Dist. restrs. and SS energy: 7.964 (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: 7
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -1110.943921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.943921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.264920 (E_RNA)
where:
Base-Base interactions energy: -786.840
where: short stacking energy: -330.108
Base-Backbone interact. energy: -0.721
local terms energy: -326.703984
where:
bonds (distance) C4'-P energy: -62.983
bonds (distance) P-C4' energy: -61.694
flat angles C4'-P-C4' energy: -63.317
flat angles P-C4'-P energy: -46.346
tors. eta vs tors. theta energy: -92.364
Dist. restrs. and SS energy: 3.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -1094.577444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.577444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.404041 (E_RNA)
where:
Base-Base interactions energy: -791.605
where: short stacking energy: -325.041
Base-Backbone interact. energy: 0.211
local terms energy: -308.010325
where:
bonds (distance) C4'-P energy: -58.070
bonds (distance) P-C4' energy: -57.924
flat angles C4'-P-C4' energy: -62.928
flat angles P-C4'-P energy: -44.566
tors. eta vs tors. theta energy: -84.523
Dist. restrs. and SS energy: 4.827 (S_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: 22
Temperature: 1.100000
Total energy: -1071.218852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.218852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.753024 (E_RNA)
where:
Base-Base interactions energy: -782.220
where: short stacking energy: -319.963
Base-Backbone interact. energy: -1.189
local terms energy: -294.344788
where:
bonds (distance) C4'-P energy: -53.328
bonds (distance) P-C4' energy: -52.973
flat angles C4'-P-C4' energy: -60.177
flat angles P-C4'-P energy: -40.456
tors. eta vs tors. theta energy: -87.411
Dist. restrs. and SS energy: 6.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -1016.529345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.529345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.352609 (E_RNA)
where:
Base-Base interactions energy: -725.031
where: short stacking energy: -312.771
Base-Backbone interact. energy: -0.710
local terms energy: -298.611135
where:
bonds (distance) C4'-P energy: -52.808
bonds (distance) P-C4' energy: -53.744
flat angles C4'-P-C4' energy: -63.118
flat angles P-C4'-P energy: -40.067
tors. eta vs tors. theta energy: -88.874
Dist. restrs. and SS energy: 7.823 (S_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: 22
Temperature: 1.200000
Total energy: -987.279509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.279509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.103456 (E_RNA)
where:
Base-Base interactions energy: -706.703
where: short stacking energy: -282.924
Base-Backbone interact. energy: -1.494
local terms energy: -287.906484
where:
bonds (distance) C4'-P energy: -53.954
bonds (distance) P-C4' energy: -57.020
flat angles C4'-P-C4' energy: -61.002
flat angles P-C4'-P energy: -37.068
tors. eta vs tors. theta energy: -78.862
Dist. restrs. and SS energy: 8.824 (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: 1
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -919.880028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.880028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.086373 (E_RNA)
where:
Base-Base interactions energy: -666.339
where: short stacking energy: -271.973
Base-Backbone interact. energy: -0.669
local terms energy: -263.077619
where:
bonds (distance) C4'-P energy: -41.511
bonds (distance) P-C4' energy: -59.201
flat angles C4'-P-C4' energy: -53.324
flat angles P-C4'-P energy: -36.830
tors. eta vs tors. theta energy: -72.211
Dist. restrs. and SS energy: 10.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -930.975081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.975081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.852794 (E_RNA)
where:
Base-Base interactions energy: -662.441
where: short stacking energy: -276.530
Base-Backbone interact. energy: -1.522
local terms energy: -276.890393
where:
bonds (distance) C4'-P energy: -38.928
bonds (distance) P-C4' energy: -48.948
flat angles C4'-P-C4' energy: -66.989
flat angles P-C4'-P energy: -38.313
tors. eta vs tors. theta energy: -83.713
Dist. restrs. and SS energy: 9.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -899.643835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.643835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.125801 (E_RNA)
where:
Base-Base interactions energy: -663.317
where: short stacking energy: -265.476
Base-Backbone interact. energy: -0.425
local terms energy: -239.383566
where:
bonds (distance) C4'-P energy: -47.408
bonds (distance) P-C4' energy: -47.109
flat angles C4'-P-C4' energy: -55.583
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -65.929
Dist. restrs. and SS energy: 3.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -1126.123405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.123405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.026543 (E_RNA)
where:
Base-Base interactions energy: -797.988
where: short stacking energy: -336.575
Base-Backbone interact. energy: -0.937
local terms energy: -334.101501
where:
bonds (distance) C4'-P energy: -57.451
bonds (distance) P-C4' energy: -62.320
flat angles C4'-P-C4' energy: -71.799
flat angles P-C4'-P energy: -48.157
tors. eta vs tors. theta energy: -94.375
Dist. restrs. and SS energy: 6.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -1122.218514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.218514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.811504 (E_RNA)
where:
Base-Base interactions energy: -793.139
where: short stacking energy: -320.251
Base-Backbone interact. energy: 0.798
local terms energy: -333.470943
where:
bonds (distance) C4'-P energy: -68.021
bonds (distance) P-C4' energy: -60.816
flat angles C4'-P-C4' energy: -68.570
flat angles P-C4'-P energy: -52.787
tors. eta vs tors. theta energy: -83.276
Dist. restrs. and SS energy: 3.593 (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: 6
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -1121.817227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.817227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.811460 (E_RNA)
where:
Base-Base interactions energy: -802.650
where: short stacking energy: -334.083
Base-Backbone interact. energy: 2.447
local terms energy: -330.608108
where:
bonds (distance) C4'-P energy: -56.825
bonds (distance) P-C4' energy: -59.950
flat angles C4'-P-C4' energy: -69.432
flat angles P-C4'-P energy: -52.473
tors. eta vs tors. theta energy: -91.929
Dist. restrs. and SS energy: 8.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -1085.529297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.529297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.407924 (E_RNA)
where:
Base-Base interactions energy: -797.070
where: short stacking energy: -319.387
Base-Backbone interact. energy: -0.783
local terms energy: -292.555043
where:
bonds (distance) C4'-P energy: -58.078
bonds (distance) P-C4' energy: -48.222
flat angles C4'-P-C4' energy: -56.869
flat angles P-C4'-P energy: -47.865
tors. eta vs tors. theta energy: -81.520
Dist. restrs. and SS energy: 4.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -1049.015468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.015468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.016894 (E_RNA)
where:
Base-Base interactions energy: -766.341
where: short stacking energy: -314.295
Base-Backbone interact. energy: -1.039
local terms energy: -286.636374
where:
bonds (distance) C4'-P energy: -53.244
bonds (distance) P-C4' energy: -35.943
flat angles C4'-P-C4' energy: -65.241
flat angles P-C4'-P energy: -37.245
tors. eta vs tors. theta energy: -94.963
Dist. restrs. and SS energy: 5.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -999.485026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.485026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.417511 (E_RNA)
where:
Base-Base interactions energy: -745.088
where: short stacking energy: -312.442
Base-Backbone interact. energy: -0.617
local terms energy: -263.711731
where:
bonds (distance) C4'-P energy: -34.633
bonds (distance) P-C4' energy: -52.578
flat angles C4'-P-C4' energy: -63.333
flat angles P-C4'-P energy: -29.393
tors. eta vs tors. theta energy: -83.774
Dist. restrs. and SS energy: 9.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -1001.941958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.941958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.452206 (E_RNA)
where:
Base-Base interactions energy: -724.078
where: short stacking energy: -302.873
Base-Backbone interact. energy: -0.385
local terms energy: -286.989233
where:
bonds (distance) C4'-P energy: -55.023
bonds (distance) P-C4' energy: -48.323
flat angles C4'-P-C4' energy: -58.530
flat angles P-C4'-P energy: -38.153
tors. eta vs tors. theta energy: -86.961
Dist. restrs. and SS energy: 9.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -957.051321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.051321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.386462 (E_RNA)
where:
Base-Base interactions energy: -698.372
where: short stacking energy: -296.193
Base-Backbone interact. energy: 7.004
local terms energy: -280.018675
where:
bonds (distance) C4'-P energy: -51.600
bonds (distance) P-C4' energy: -48.404
flat angles C4'-P-C4' energy: -62.782
flat angles P-C4'-P energy: -39.171
tors. eta vs tors. theta energy: -78.062
Dist. restrs. and SS energy: 14.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -933.687316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.687316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.604692 (E_RNA)
where:
Base-Base interactions energy: -668.010
where: short stacking energy: -285.980
Base-Backbone interact. energy: -1.898
local terms energy: -275.696687
where:
bonds (distance) C4'-P energy: -39.400
bonds (distance) P-C4' energy: -48.246
flat angles C4'-P-C4' energy: -62.962
flat angles P-C4'-P energy: -48.072
tors. eta vs tors. theta energy: -77.017
Dist. restrs. and SS energy: 11.917 (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: 5
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -888.365995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.365995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.418650 (E_RNA)
where:
Base-Base interactions energy: -633.228
where: short stacking energy: -267.708
Base-Backbone interact. energy: -1.549
local terms energy: -264.641645
where:
bonds (distance) C4'-P energy: -47.309
bonds (distance) P-C4' energy: -50.633
flat angles C4'-P-C4' energy: -60.960
flat angles P-C4'-P energy: -28.904
tors. eta vs tors. theta energy: -76.835
Dist. restrs. and SS energy: 11.053 (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: 7
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1140.217875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.217875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.279635 (E_RNA)
where:
Base-Base interactions energy: -808.690
where: short stacking energy: -324.619
Base-Backbone interact. energy: -1.373
local terms energy: -334.216800
where:
bonds (distance) C4'-P energy: -66.447
bonds (distance) P-C4' energy: -62.738
flat angles C4'-P-C4' energy: -69.569
flat angles P-C4'-P energy: -45.191
tors. eta vs tors. theta energy: -90.272
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: 2, replica: 10
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -1106.105482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.105482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.786380 (E_RNA)
where:
Base-Base interactions energy: -786.073
where: short stacking energy: -319.948
Base-Backbone interact. energy: -0.768
local terms energy: -325.945035
where:
bonds (distance) C4'-P energy: -59.704
bonds (distance) P-C4' energy: -63.754
flat angles C4'-P-C4' energy: -62.560
flat angles P-C4'-P energy: -45.032
tors. eta vs tors. theta energy: -94.896
Dist. restrs. and SS energy: 6.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -1126.425485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.425485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.531197 (E_RNA)
where:
Base-Base interactions energy: -803.704
where: short stacking energy: -320.620
Base-Backbone interact. energy: -1.595
local terms energy: -326.231641
where:
bonds (distance) C4'-P energy: -68.182
bonds (distance) P-C4' energy: -56.275
flat angles C4'-P-C4' energy: -69.109
flat angles P-C4'-P energy: -46.708
tors. eta vs tors. theta energy: -85.958
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: 4, replica: 6
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -1092.264107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.264107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.605345 (E_RNA)
where:
Base-Base interactions energy: -792.184
where: short stacking energy: -329.307
Base-Backbone interact. energy: -1.308
local terms energy: -307.113245
where:
bonds (distance) C4'-P energy: -55.704
bonds (distance) P-C4' energy: -52.790
flat angles C4'-P-C4' energy: -67.813
flat angles P-C4'-P energy: -43.016
tors. eta vs tors. theta energy: -87.790
Dist. restrs. and SS energy: 8.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -1077.470249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.470249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.871896 (E_RNA)
where:
Base-Base interactions energy: -766.764
where: short stacking energy: -329.051
Base-Backbone interact. energy: -0.864
local terms energy: -314.243836
where:
bonds (distance) C4'-P energy: -66.138
bonds (distance) P-C4' energy: -54.680
flat angles C4'-P-C4' energy: -58.287
flat angles P-C4'-P energy: -41.220
tors. eta vs tors. theta energy: -93.918
Dist. restrs. and SS energy: 4.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -998.632362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.632362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.889374 (E_RNA)
where:
Base-Base interactions energy: -736.640
where: short stacking energy: -300.727
Base-Backbone interact. energy: -1.639
local terms energy: -271.610540
where:
bonds (distance) C4'-P energy: -53.268
bonds (distance) P-C4' energy: -48.714
flat angles C4'-P-C4' energy: -57.954
flat angles P-C4'-P energy: -35.840
tors. eta vs tors. theta energy: -75.835
Dist. restrs. and SS energy: 11.257 (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: 8
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -959.457185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.457185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.397536 (E_RNA)
where:
Base-Base interactions energy: -708.939
where: short stacking energy: -273.874
Base-Backbone interact. energy: -0.219
local terms energy: -255.239967
where:
bonds (distance) C4'-P energy: -45.580
bonds (distance) P-C4' energy: -48.910
flat angles C4'-P-C4' energy: -61.936
flat angles P-C4'-P energy: -22.799
tors. eta vs tors. theta energy: -76.015
Dist. restrs. and SS energy: 4.940 (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: 9
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -999.148653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.148653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.290103 (E_RNA)
where:
Base-Base interactions energy: -726.212
where: short stacking energy: -316.408
Base-Backbone interact. energy: -0.553
local terms energy: -281.525820
where:
bonds (distance) C4'-P energy: -46.258
bonds (distance) P-C4' energy: -52.185
flat angles C4'-P-C4' energy: -58.042
flat angles P-C4'-P energy: -35.215
tors. eta vs tors. theta energy: -89.825
Dist. restrs. and SS energy: 9.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -886.487618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.487618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.047868 (E_RNA)
where:
Base-Base interactions energy: -630.424
where: short stacking energy: -263.895
Base-Backbone interact. energy: -2.729
local terms energy: -273.894610
where:
bonds (distance) C4'-P energy: -57.305
bonds (distance) P-C4' energy: -48.121
flat angles C4'-P-C4' energy: -57.799
flat angles P-C4'-P energy: -34.355
tors. eta vs tors. theta energy: -76.315
Dist. restrs. and SS energy: 20.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -902.691318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.691318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.209115 (E_RNA)
where:
Base-Base interactions energy: -650.273
where: short stacking energy: -262.230
Base-Backbone interact. energy: -0.858
local terms energy: -260.077616
where:
bonds (distance) C4'-P energy: -42.203
bonds (distance) P-C4' energy: -52.553
flat angles C4'-P-C4' energy: -55.142
flat angles P-C4'-P energy: -43.364
tors. eta vs tors. theta energy: -66.816
Dist. restrs. and SS energy: 8.518 (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: 7
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1132.797621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.797621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.576738 (E_RNA)
where:
Base-Base interactions energy: -802.811
where: short stacking energy: -321.935
Base-Backbone interact. energy: -0.007
local terms energy: -333.758706
where:
bonds (distance) C4'-P energy: -64.204
bonds (distance) P-C4' energy: -62.815
flat angles C4'-P-C4' energy: -64.629
flat angles P-C4'-P energy: -52.090
tors. eta vs tors. theta energy: -90.021
Dist. restrs. and SS energy: 3.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1138.717529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.717529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.499701 (E_RNA)
where:
Base-Base interactions energy: -813.796
where: short stacking energy: -322.076
Base-Backbone interact. energy: -0.362
local terms energy: -330.341788
where:
bonds (distance) C4'-P energy: -65.526
bonds (distance) P-C4' energy: -64.570
flat angles C4'-P-C4' energy: -68.357
flat angles P-C4'-P energy: -44.859
tors. eta vs tors. theta energy: -87.029
Dist. restrs. and SS energy: 5.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -1078.149647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.149647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.904553 (E_RNA)
where:
Base-Base interactions energy: -772.345
where: short stacking energy: -317.021
Base-Backbone interact. energy: -1.048
local terms energy: -309.511707
where:
bonds (distance) C4'-P energy: -53.722
bonds (distance) P-C4' energy: -59.236
flat angles C4'-P-C4' energy: -62.897
flat angles P-C4'-P energy: -45.540
tors. eta vs tors. theta energy: -88.117
Dist. restrs. and SS energy: 4.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -1113.406846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.406846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.731585 (E_RNA)
where:
Base-Base interactions energy: -792.120
where: short stacking energy: -329.851
Base-Backbone interact. energy: -0.149
local terms energy: -322.461870
where:
bonds (distance) C4'-P energy: -58.295
bonds (distance) P-C4' energy: -57.681
flat angles C4'-P-C4' energy: -63.654
flat angles P-C4'-P energy: -38.693
tors. eta vs tors. theta energy: -104.138
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -1080.868421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.868421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.879842 (E_RNA)
where:
Base-Base interactions energy: -781.590
where: short stacking energy: -322.131
Base-Backbone interact. energy: -0.479
local terms energy: -306.811044
where:
bonds (distance) C4'-P energy: -57.825
bonds (distance) P-C4' energy: -62.916
flat angles C4'-P-C4' energy: -55.322
flat angles P-C4'-P energy: -41.670
tors. eta vs tors. theta energy: -89.077
Dist. restrs. and SS energy: 8.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -1038.835487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.835487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.037962 (E_RNA)
where:
Base-Base interactions energy: -759.055
where: short stacking energy: -309.065
Base-Backbone interact. energy: -0.385
local terms energy: -283.598184
where:
bonds (distance) C4'-P energy: -49.076
bonds (distance) P-C4' energy: -55.609
flat angles C4'-P-C4' energy: -58.215
flat angles P-C4'-P energy: -38.963
tors. eta vs tors. theta energy: -81.735
Dist. restrs. and SS energy: 4.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -1014.693256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.693256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.808189 (E_RNA)
where:
Base-Base interactions energy: -744.978
where: short stacking energy: -307.105
Base-Backbone interact. energy: -0.751
local terms energy: -285.078832
where:
bonds (distance) C4'-P energy: -50.983
bonds (distance) P-C4' energy: -44.114
flat angles C4'-P-C4' energy: -66.500
flat angles P-C4'-P energy: -33.382
tors. eta vs tors. theta energy: -90.100
Dist. restrs. and SS energy: 16.115 (S_DIST_RNA)
chem. 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: -983.882706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.882706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.378730 (E_RNA)
where:
Base-Base interactions energy: -697.868
where: short stacking energy: -280.709
Base-Backbone interact. energy: -0.632
local terms energy: -291.879221
where:
bonds (distance) C4'-P energy: -50.008
bonds (distance) P-C4' energy: -56.716
flat angles C4'-P-C4' energy: -58.764
flat angles P-C4'-P energy: -45.816
tors. eta vs tors. theta energy: -80.575
Dist. restrs. and SS energy: 6.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -892.761208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.761208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.435756 (E_RNA)
where:
Base-Base interactions energy: -643.307
where: short stacking energy: -262.111
Base-Backbone interact. energy: -1.299
local terms energy: -257.829681
where:
bonds (distance) C4'-P energy: -43.817
bonds (distance) P-C4' energy: -45.548
flat angles C4'-P-C4' energy: -65.105
flat angles P-C4'-P energy: -32.708
tors. eta vs tors. theta energy: -70.652
Dist. restrs. and SS energy: 9.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -879.906382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.906382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.437739 (E_RNA)
where:
Base-Base interactions energy: -639.478
where: short stacking energy: -276.167
Base-Backbone interact. energy: -0.591
local terms energy: -248.369012
where:
bonds (distance) C4'-P energy: -45.921
bonds (distance) P-C4' energy: -39.500
flat angles C4'-P-C4' energy: -55.650
flat angles P-C4'-P energy: -36.669
tors. eta vs tors. theta energy: -70.629
Dist. restrs. and SS energy: 8.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1147.941525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.941525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.155900 (E_RNA)
where:
Base-Base interactions energy: -822.159
where: short stacking energy: -334.845
Base-Backbone interact. energy: -2.337
local terms energy: -327.660581
where:
bonds (distance) C4'-P energy: -70.717
bonds (distance) P-C4' energy: -55.814
flat angles C4'-P-C4' energy: -62.532
flat angles P-C4'-P energy: -53.357
tors. eta vs tors. theta energy: -85.240
Dist. restrs. and SS energy: 4.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -1127.612088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.612088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.883164 (E_RNA)
where:
Base-Base interactions energy: -792.861
where: short stacking energy: -334.892
Base-Backbone interact. energy: -1.196
local terms energy: -337.826396
where:
bonds (distance) C4'-P energy: -70.274
bonds (distance) P-C4' energy: -60.033
flat angles C4'-P-C4' energy: -69.955
flat angles P-C4'-P energy: -48.539
tors. eta vs tors. theta energy: -89.025
Dist. restrs. and SS energy: 4.271 (S_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: 26
Temperature: 1.000000
Total energy: -1104.843877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.843877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.313164 (E_RNA)
where:
Base-Base interactions energy: -790.328
where: short stacking energy: -331.999
Base-Backbone interact. energy: -0.184
local terms energy: -317.800440
where:
bonds (distance) C4'-P energy: -58.642
bonds (distance) P-C4' energy: -59.721
flat angles C4'-P-C4' energy: -62.941
flat angles P-C4'-P energy: -43.168
tors. eta vs tors. theta energy: -93.328
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: 4, replica: 3
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -1106.152768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.152768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.976533 (E_RNA)
where:
Base-Base interactions energy: -785.718
where: short stacking energy: -332.739
Base-Backbone interact. energy: -1.291
local terms energy: -320.967331
where:
bonds (distance) C4'-P energy: -62.013
bonds (distance) P-C4' energy: -51.682
flat angles C4'-P-C4' energy: -67.445
flat angles P-C4'-P energy: -39.097
tors. eta vs tors. theta energy: -100.731
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -1110.036647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.036647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.234503 (E_RNA)
where:
Base-Base interactions energy: -797.407
where: short stacking energy: -326.050
Base-Backbone interact. energy: 1.587
local terms energy: -318.414393
where:
bonds (distance) C4'-P energy: -61.844
bonds (distance) P-C4' energy: -45.085
flat angles C4'-P-C4' energy: -65.940
flat angles P-C4'-P energy: -54.456
tors. eta vs tors. theta energy: -91.089
Dist. restrs. and SS energy: 4.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -1070.418553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.418553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.649165 (E_RNA)
where:
Base-Base interactions energy: -779.606
where: short stacking energy: -316.045
Base-Backbone interact. energy: 0.055
local terms energy: -294.098342
where:
bonds (distance) C4'-P energy: -42.280
bonds (distance) P-C4' energy: -56.502
flat angles C4'-P-C4' energy: -60.598
flat angles P-C4'-P energy: -46.942
tors. eta vs tors. theta energy: -87.776
Dist. restrs. and SS energy: 3.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -1051.585612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.585612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.308376 (E_RNA)
where:
Base-Base interactions energy: -751.722
where: short stacking energy: -300.308
Base-Backbone interact. energy: -0.543
local terms energy: -310.043524
where:
bonds (distance) C4'-P energy: -64.241
bonds (distance) P-C4' energy: -54.907
flat angles C4'-P-C4' energy: -60.432
flat angles P-C4'-P energy: -44.181
tors. eta vs tors. theta energy: -86.283
Dist. restrs. and SS energy: 10.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -993.771927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.771927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.321537 (E_RNA)
where:
Base-Base interactions energy: -722.987
where: short stacking energy: -295.699
Base-Backbone interact. energy: 3.369
local terms energy: -278.703586
where:
bonds (distance) C4'-P energy: -56.083
bonds (distance) P-C4' energy: -40.039
flat angles C4'-P-C4' energy: -56.315
flat angles P-C4'-P energy: -42.174
tors. eta vs tors. theta energy: -84.092
Dist. restrs. and SS energy: 4.550 (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: 1
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -911.859742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.859742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.062979 (E_RNA)
where:
Base-Base interactions energy: -648.213
where: short stacking energy: -264.650
Base-Backbone interact. energy: 0.086
local terms energy: -269.935874
where:
bonds (distance) C4'-P energy: -50.928
bonds (distance) P-C4' energy: -53.294
flat angles C4'-P-C4' energy: -55.293
flat angles P-C4'-P energy: -44.479
tors. eta vs tors. theta energy: -65.942
Dist. restrs. and SS energy: 6.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -903.807219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.807219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.099072 (E_RNA)
where:
Base-Base interactions energy: -655.948
where: short stacking energy: -264.040
Base-Backbone interact. energy: -0.659
local terms energy: -249.491637
where:
bonds (distance) C4'-P energy: -47.661
bonds (distance) P-C4' energy: -47.965
flat angles C4'-P-C4' energy: -46.759
flat angles P-C4'-P energy: -30.412
tors. eta vs tors. theta energy: -76.695
Dist. restrs. and SS energy: 2.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -1155.548142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.548142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.453603 (E_RNA)
where:
Base-Base interactions energy: -841.728
where: short stacking energy: -340.283
Base-Backbone interact. energy: -2.176
local terms energy: -317.549180
where:
bonds (distance) C4'-P energy: -67.340
bonds (distance) P-C4' energy: -44.829
flat angles C4'-P-C4' energy: -66.397
flat angles P-C4'-P energy: -52.303
tors. eta vs tors. theta energy: -86.680
Dist. restrs. and SS energy: 5.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1123.025506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.025506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.292568 (E_RNA)
where:
Base-Base interactions energy: -802.772
where: short stacking energy: -327.815
Base-Backbone interact. energy: 0.369
local terms energy: -323.888956
where:
bonds (distance) C4'-P energy: -53.550
bonds (distance) P-C4' energy: -69.438
flat angles C4'-P-C4' energy: -59.688
flat angles P-C4'-P energy: -49.100
tors. eta vs tors. theta energy: -92.113
Dist. restrs. and SS energy: 3.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -1102.496774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.496774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.113174 (E_RNA)
where:
Base-Base interactions energy: -775.590
where: short stacking energy: -323.659
Base-Backbone interact. energy: -0.547
local terms energy: -328.976863
where:
bonds (distance) C4'-P energy: -56.423
bonds (distance) P-C4' energy: -59.470
flat angles C4'-P-C4' energy: -69.982
flat angles P-C4'-P energy: -46.458
tors. eta vs tors. theta energy: -96.644
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -1110.383838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.383838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.712218 (E_RNA)
where:
Base-Base interactions energy: -786.680
where: short stacking energy: -326.981
Base-Backbone interact. energy: -0.875
local terms energy: -325.156396
where:
bonds (distance) C4'-P energy: -56.758
bonds (distance) P-C4' energy: -59.420
flat angles C4'-P-C4' energy: -66.960
flat angles P-C4'-P energy: -47.320
tors. eta vs tors. theta energy: -94.699
Dist. restrs. and SS energy: 2.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -1101.901339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.901339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.966814 (E_RNA)
where:
Base-Base interactions energy: -790.635
where: short stacking energy: -328.314
Base-Backbone interact. energy: -1.099
local terms energy: -316.232651
where:
bonds (distance) C4'-P energy: -48.132
bonds (distance) P-C4' energy: -58.698
flat angles C4'-P-C4' energy: -74.146
flat angles P-C4'-P energy: -44.976
tors. eta vs tors. theta energy: -90.282
Dist. restrs. and SS energy: 6.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -1033.085510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.085510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.108310 (E_RNA)
where:
Base-Base interactions energy: -748.878
where: short stacking energy: -315.659
Base-Backbone interact. energy: -0.926
local terms energy: -293.304177
where:
bonds (distance) C4'-P energy: -52.617
bonds (distance) P-C4' energy: -58.997
flat angles C4'-P-C4' energy: -50.021
flat angles P-C4'-P energy: -37.659
tors. eta vs tors. theta energy: -94.010
Dist. restrs. and SS energy: 10.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -1068.443724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.443724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.464816 (E_RNA)
where:
Base-Base interactions energy: -791.377
where: short stacking energy: -319.072
Base-Backbone interact. energy: -1.548
local terms energy: -278.539499
where:
bonds (distance) C4'-P energy: -51.834
bonds (distance) P-C4' energy: -47.128
flat angles C4'-P-C4' energy: -59.991
flat angles P-C4'-P energy: -36.902
tors. eta vs tors. theta energy: -82.684
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -1000.988001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.988001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.417290 (E_RNA)
where:
Base-Base interactions energy: -721.889
where: short stacking energy: -309.793
Base-Backbone interact. energy: -0.465
local terms energy: -286.063283
where:
bonds (distance) C4'-P energy: -55.542
bonds (distance) P-C4' energy: -43.832
flat angles C4'-P-C4' energy: -53.529
flat angles P-C4'-P energy: -48.351
tors. eta vs tors. theta energy: -84.809
Dist. restrs. and SS energy: 7.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -921.084549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.084549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.689672 (E_RNA)
where:
Base-Base interactions energy: -664.342
where: short stacking energy: -287.269
Base-Backbone interact. energy: -0.199
local terms energy: -266.149057
where:
bonds (distance) C4'-P energy: -42.778
bonds (distance) P-C4' energy: -48.763
flat angles C4'-P-C4' energy: -61.126
flat angles P-C4'-P energy: -36.290
tors. eta vs tors. theta energy: -77.192
Dist. restrs. and SS energy: 9.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -918.739927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.739927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.818221 (E_RNA)
where:
Base-Base interactions energy: -635.124
where: short stacking energy: -267.679
Base-Backbone interact. energy: -3.066
local terms energy: -292.628387
where:
bonds (distance) C4'-P energy: -50.306
bonds (distance) P-C4' energy: -59.597
flat angles C4'-P-C4' energy: -62.463
flat angles P-C4'-P energy: -46.595
tors. eta vs tors. theta energy: -73.668
Dist. restrs. and SS energy: 12.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1189.799373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.799373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.814574 (E_RNA)
where:
Base-Base interactions energy: -860.080
where: short stacking energy: -346.115
Base-Backbone interact. energy: -0.601
local terms energy: -333.134006
where:
bonds (distance) C4'-P energy: -61.029
bonds (distance) P-C4' energy: -65.660
flat angles C4'-P-C4' energy: -67.341
flat angles P-C4'-P energy: -51.534
tors. eta vs tors. theta energy: -87.569
Dist. restrs. and SS energy: 4.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -1159.671381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.671381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.516140 (E_RNA)
where:
Base-Base interactions energy: -826.224
where: short stacking energy: -355.849
Base-Backbone interact. energy: -0.550
local terms energy: -336.741706
where:
bonds (distance) C4'-P energy: -67.446
bonds (distance) P-C4' energy: -49.871
flat angles C4'-P-C4' energy: -69.812
flat angles P-C4'-P energy: -51.468
tors. eta vs tors. theta energy: -98.145
Dist. restrs. and SS energy: 3.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -1123.561693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.561693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.242068 (E_RNA)
where:
Base-Base interactions energy: -812.418
where: short stacking energy: -341.268
Base-Backbone interact. energy: -0.271
local terms energy: -315.553071
where:
bonds (distance) C4'-P energy: -54.056
bonds (distance) P-C4' energy: -56.570
flat angles C4'-P-C4' energy: -64.511
flat angles P-C4'-P energy: -45.687
tors. eta vs tors. theta energy: -94.730
Dist. restrs. and SS energy: 4.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -1069.149390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.149390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.251242 (E_RNA)
where:
Base-Base interactions energy: -772.551
where: short stacking energy: -329.065
Base-Backbone interact. energy: -0.223
local terms energy: -300.476597
where:
bonds (distance) C4'-P energy: -50.889
bonds (distance) P-C4' energy: -55.186
flat angles C4'-P-C4' energy: -68.107
flat angles P-C4'-P energy: -30.780
tors. eta vs tors. theta energy: -95.514
Dist. restrs. and SS energy: 4.102 (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: 6
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -1121.809208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.809208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.012133 (E_RNA)
where:
Base-Base interactions energy: -814.886
where: short stacking energy: -335.663
Base-Backbone interact. energy: 2.174
local terms energy: -312.299760
where:
bonds (distance) C4'-P energy: -50.218
bonds (distance) P-C4' energy: -55.943
flat angles C4'-P-C4' energy: -65.882
flat angles P-C4'-P energy: -46.226
tors. eta vs tors. theta energy: -94.031
Dist. restrs. and SS energy: 3.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -1025.467872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.467872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.038703 (E_RNA)
where:
Base-Base interactions energy: -743.154
where: short stacking energy: -308.473
Base-Backbone interact. energy: -0.346
local terms energy: -289.538873
where:
bonds (distance) C4'-P energy: -55.405
bonds (distance) P-C4' energy: -48.639
flat angles C4'-P-C4' energy: -62.988
flat angles P-C4'-P energy: -37.619
tors. eta vs tors. theta energy: -84.888
Dist. restrs. and SS energy: 7.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -1086.158658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.158658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.250376 (E_RNA)
where:
Base-Base interactions energy: -806.221
where: short stacking energy: -324.747
Base-Backbone interact. energy: -0.688
local terms energy: -280.341059
where:
bonds (distance) C4'-P energy: -53.829
bonds (distance) P-C4' energy: -34.339
flat angles C4'-P-C4' energy: -63.570
flat angles P-C4'-P energy: -37.870
tors. eta vs tors. theta energy: -90.733
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: 8, replica: 8
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -983.201054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.201054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.437096 (E_RNA)
where:
Base-Base interactions energy: -712.152
where: short stacking energy: -295.225
Base-Backbone interact. energy: -0.634
local terms energy: -277.650811
where:
bonds (distance) C4'-P energy: -41.119
bonds (distance) P-C4' energy: -51.977
flat angles C4'-P-C4' energy: -63.848
flat angles P-C4'-P energy: -39.540
tors. eta vs tors. theta energy: -81.166
Dist. restrs. and SS energy: 7.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -930.476517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.476517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.579517 (E_RNA)
where:
Base-Base interactions energy: -657.085
where: short stacking energy: -270.929
Base-Backbone interact. energy: -0.656
local terms energy: -283.838953
where:
bonds (distance) C4'-P energy: -56.961
bonds (distance) P-C4' energy: -51.271
flat angles C4'-P-C4' energy: -54.115
flat angles P-C4'-P energy: -44.155
tors. eta vs tors. theta energy: -77.337
Dist. restrs. and SS energy: 11.103 (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: 1
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -896.368119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.368119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.613015 (E_RNA)
where:
Base-Base interactions energy: -653.525
where: short stacking energy: -266.686
Base-Backbone interact. energy: 3.506
local terms energy: -258.594178
where:
bonds (distance) C4'-P energy: -43.135
bonds (distance) P-C4' energy: -51.422
flat angles C4'-P-C4' energy: -45.035
flat angles P-C4'-P energy: -49.213
tors. eta vs tors. theta energy: -69.789
Dist. restrs. and SS energy: 12.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1168.554809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.554809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.287855 (E_RNA)
where:
Base-Base interactions energy: -841.079
where: short stacking energy: -346.854
Base-Backbone interact. energy: -1.040
local terms energy: -330.169269
where:
bonds (distance) C4'-P energy: -63.634
bonds (distance) P-C4' energy: -61.253
flat angles C4'-P-C4' energy: -70.298
flat angles P-C4'-P energy: -46.446
tors. eta vs tors. theta energy: -88.537
Dist. restrs. and SS energy: 3.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -1153.074040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.074040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.941897 (E_RNA)
where:
Base-Base interactions energy: -840.025
where: short stacking energy: -353.913
Base-Backbone interact. energy: 0.448
local terms energy: -317.364948
where:
bonds (distance) C4'-P energy: -42.291
bonds (distance) P-C4' energy: -55.434
flat angles C4'-P-C4' energy: -62.087
flat angles P-C4'-P energy: -54.921
tors. eta vs tors. theta energy: -102.632
Dist. restrs. and SS energy: 3.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -1145.013167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.013167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.742339 (E_RNA)
where:
Base-Base interactions energy: -835.621
where: short stacking energy: -345.304
Base-Backbone interact. energy: -0.551
local terms energy: -316.570371
where:
bonds (distance) C4'-P energy: -48.105
bonds (distance) P-C4' energy: -56.058
flat angles C4'-P-C4' energy: -71.335
flat angles P-C4'-P energy: -43.225
tors. eta vs tors. theta energy: -97.847
Dist. restrs. and SS energy: 7.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -1147.658376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.658376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.201508 (E_RNA)
where:
Base-Base interactions energy: -827.469
where: short stacking energy: -334.393
Base-Backbone interact. energy: -1.136
local terms energy: -323.595908
where:
bonds (distance) C4'-P energy: -58.528
bonds (distance) P-C4' energy: -60.470
flat angles C4'-P-C4' energy: -63.066
flat angles P-C4'-P energy: -44.096
tors. eta vs tors. theta energy: -97.436
Dist. restrs. and SS energy: 4.543 (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: 10
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -1052.210111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.210111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.267609 (E_RNA)
where:
Base-Base interactions energy: -746.798
where: short stacking energy: -322.225
Base-Backbone interact. energy: -1.397
local terms energy: -311.072670
where:
bonds (distance) C4'-P energy: -52.860
bonds (distance) P-C4' energy: -49.546
flat angles C4'-P-C4' energy: -69.006
flat angles P-C4'-P energy: -44.783
tors. eta vs tors. theta energy: -94.878
Dist. restrs. and SS energy: 7.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -1125.755173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.755173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.726168 (E_RNA)
where:
Base-Base interactions energy: -806.462
where: short stacking energy: -337.376
Base-Backbone interact. energy: -0.582
local terms energy: -319.682162
where:
bonds (distance) C4'-P energy: -52.605
bonds (distance) P-C4' energy: -58.018
flat angles C4'-P-C4' energy: -68.108
flat angles P-C4'-P energy: -44.682
tors. eta vs tors. theta energy: -96.269
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -1008.941854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.941854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.728485 (E_RNA)
where:
Base-Base interactions energy: -742.580
where: short stacking energy: -285.816
Base-Backbone interact. energy: -0.950
local terms energy: -268.198494
where:
bonds (distance) C4'-P energy: -31.992
bonds (distance) P-C4' energy: -43.216
flat angles C4'-P-C4' energy: -64.025
flat angles P-C4'-P energy: -47.884
tors. eta vs tors. theta energy: -81.081
Dist. restrs. and SS energy: 2.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -977.460206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.460206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.390591 (E_RNA)
where:
Base-Base interactions energy: -692.008
where: short stacking energy: -271.788
Base-Backbone interact. energy: 0.679
local terms energy: -291.062127
where:
bonds (distance) C4'-P energy: -57.636
bonds (distance) P-C4' energy: -55.901
flat angles C4'-P-C4' energy: -59.469
flat angles P-C4'-P energy: -44.923
tors. eta vs tors. theta energy: -73.133
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: 5
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -925.846327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.846327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.864377 (E_RNA)
where:
Base-Base interactions energy: -653.145
where: short stacking energy: -263.705
Base-Backbone interact. energy: 1.997
local terms energy: -280.716487
where:
bonds (distance) C4'-P energy: -44.258
bonds (distance) P-C4' energy: -54.251
flat angles C4'-P-C4' energy: -60.812
flat angles P-C4'-P energy: -47.193
tors. eta vs tors. theta energy: -74.202
Dist. restrs. and SS energy: 6.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -896.841428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.841428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.920612 (E_RNA)
where:
Base-Base interactions energy: -661.026
where: short stacking energy: -264.811
Base-Backbone interact. energy: -1.080
local terms energy: -252.815008
where:
bonds (distance) C4'-P energy: -39.525
bonds (distance) P-C4' energy: -49.453
flat angles C4'-P-C4' energy: -61.479
flat angles P-C4'-P energy: -34.330
tors. eta vs tors. theta energy: -68.027
Dist. restrs. and SS energy: 18.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1166.927711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.927711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.956954 (E_RNA)
where:
Base-Base interactions energy: -837.161
where: short stacking energy: -345.026
Base-Backbone interact. energy: -0.643
local terms energy: -333.152938
where:
bonds (distance) C4'-P energy: -57.481
bonds (distance) P-C4' energy: -62.771
flat angles C4'-P-C4' energy: -75.468
flat angles P-C4'-P energy: -50.965
tors. eta vs tors. theta energy: -86.468
Dist. restrs. and SS energy: 4.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -1159.099830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.099830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.175389 (E_RNA)
where:
Base-Base interactions energy: -837.114
where: short stacking energy: -359.063
Base-Backbone interact. energy: -0.889
local terms energy: -325.172152
where:
bonds (distance) C4'-P energy: -52.722
bonds (distance) P-C4' energy: -61.868
flat angles C4'-P-C4' energy: -67.303
flat angles P-C4'-P energy: -42.764
tors. eta vs tors. theta energy: -100.515
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: 3, replica: 3
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -1157.698504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.698504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.857116 (E_RNA)
where:
Base-Base interactions energy: -812.866
where: short stacking energy: -345.876
Base-Backbone interact. energy: -0.629
local terms energy: -352.362319
where:
bonds (distance) C4'-P energy: -62.559
bonds (distance) P-C4' energy: -57.185
flat angles C4'-P-C4' energy: -71.934
flat angles P-C4'-P energy: -54.801
tors. eta vs tors. theta energy: -105.882
Dist. restrs. and SS energy: 8.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -1144.220069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.220069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.058405 (E_RNA)
where:
Base-Base interactions energy: -827.692
where: short stacking energy: -343.078
Base-Backbone interact. energy: -0.770
local terms energy: -321.596657
where:
bonds (distance) C4'-P energy: -54.533
bonds (distance) P-C4' energy: -51.432
flat angles C4'-P-C4' energy: -67.481
flat angles P-C4'-P energy: -48.294
tors. eta vs tors. theta energy: -99.856
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: 5, replica: 2
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -1130.849044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.849044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.721048 (E_RNA)
where:
Base-Base interactions energy: -837.554
where: short stacking energy: -344.832
Base-Backbone interact. energy: -0.902
local terms energy: -293.264812
where:
bonds (distance) C4'-P energy: -48.601
bonds (distance) P-C4' energy: -54.544
flat angles C4'-P-C4' energy: -60.661
flat angles P-C4'-P energy: -38.740
tors. eta vs tors. theta energy: -90.718
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -1009.023193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.023193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.798288 (E_RNA)
where:
Base-Base interactions energy: -719.561
where: short stacking energy: -293.857
Base-Backbone interact. energy: -1.020
local terms energy: -299.217211
where:
bonds (distance) C4'-P energy: -60.987
bonds (distance) P-C4' energy: -58.815
flat angles C4'-P-C4' energy: -62.858
flat angles P-C4'-P energy: -33.069
tors. eta vs tors. theta energy: -83.487
Dist. restrs. and SS energy: 10.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -1021.790157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.790157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.864515 (E_RNA)
where:
Base-Base interactions energy: -738.900
where: short stacking energy: -300.999
Base-Backbone interact. energy: -1.474
local terms energy: -285.490408
where:
bonds (distance) C4'-P energy: -58.648
bonds (distance) P-C4' energy: -49.655
flat angles C4'-P-C4' energy: -64.128
flat angles P-C4'-P energy: -31.205
tors. eta vs tors. theta energy: -81.854
Dist. restrs. and SS energy: 4.074 (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: 8
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -988.404382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.404382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.302870 (E_RNA)
where:
Base-Base interactions energy: -729.795
where: short stacking energy: -306.398
Base-Backbone interact. energy: 1.784
local terms energy: -265.292432
where:
bonds (distance) C4'-P energy: -43.206
bonds (distance) P-C4' energy: -45.096
flat angles C4'-P-C4' energy: -60.112
flat angles P-C4'-P energy: -36.524
tors. eta vs tors. theta energy: -80.354
Dist. restrs. and SS energy: 4.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -943.156060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.156060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.065117 (E_RNA)
where:
Base-Base interactions energy: -678.785
where: short stacking energy: -284.727
Base-Backbone interact. energy: -0.684
local terms energy: -280.596396
where:
bonds (distance) C4'-P energy: -56.084
bonds (distance) P-C4' energy: -48.222
flat angles C4'-P-C4' energy: -61.489
flat angles P-C4'-P energy: -40.622
tors. eta vs tors. theta energy: -74.180
Dist. restrs. and SS energy: 16.909 (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: 5
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -908.097777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.097777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.786294 (E_RNA)
where:
Base-Base interactions energy: -649.685
where: short stacking energy: -276.782
Base-Backbone interact. energy: -1.279
local terms energy: -269.822661
where:
bonds (distance) C4'-P energy: -47.074
bonds (distance) P-C4' energy: -39.609
flat angles C4'-P-C4' energy: -60.104
flat angles P-C4'-P energy: -44.010
tors. eta vs tors. theta energy: -79.026
Dist. restrs. and SS energy: 12.689 (S_DIST_RNA)
chem. 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: -1168.024260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.024260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.994199 (E_RNA)
where:
Base-Base interactions energy: -847.151
where: short stacking energy: -339.303
Base-Backbone interact. energy: -1.809
local terms energy: -324.034205
where:
bonds (distance) C4'-P energy: -58.486
bonds (distance) P-C4' energy: -62.897
flat angles C4'-P-C4' energy: -65.815
flat angles P-C4'-P energy: -47.270
tors. eta vs tors. theta energy: -89.565
Dist. restrs. and SS energy: 4.970 (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: 3
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -1165.280023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.280023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.863505 (E_RNA)
where:
Base-Base interactions energy: -841.908
where: short stacking energy: -348.815
Base-Backbone interact. energy: -1.721
local terms energy: -329.234381
where:
bonds (distance) C4'-P energy: -64.273
bonds (distance) P-C4' energy: -51.091
flat angles C4'-P-C4' energy: -69.662
flat angles P-C4'-P energy: -44.182
tors. eta vs tors. theta energy: -100.027
Dist. restrs. and SS energy: 7.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -1167.576922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.576922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.297053 (E_RNA)
where:
Base-Base interactions energy: -843.649
where: short stacking energy: -356.279
Base-Backbone interact. energy: -0.685
local terms energy: -326.963529
where:
bonds (distance) C4'-P energy: -55.216
bonds (distance) P-C4' energy: -57.233
flat angles C4'-P-C4' energy: -69.080
flat angles P-C4'-P energy: -46.918
tors. eta vs tors. theta energy: -98.516
Dist. restrs. and SS energy: 3.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -1182.003745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.003745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.254308 (E_RNA)
where:
Base-Base interactions energy: -842.464
where: short stacking energy: -357.317
Base-Backbone interact. energy: -0.578
local terms energy: -340.213059
where:
bonds (distance) C4'-P energy: -53.697
bonds (distance) P-C4' energy: -66.789
flat angles C4'-P-C4' energy: -69.918
flat angles P-C4'-P energy: -49.372
tors. eta vs tors. theta energy: -100.438
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -1123.195357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.195357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.506100 (E_RNA)
where:
Base-Base interactions energy: -825.217
where: short stacking energy: -340.280
Base-Backbone interact. energy: 0.984
local terms energy: -304.273839
where:
bonds (distance) C4'-P energy: -43.227
bonds (distance) P-C4' energy: -58.186
flat angles C4'-P-C4' energy: -64.163
flat angles P-C4'-P energy: -48.314
tors. eta vs tors. theta energy: -90.383
Dist. restrs. and SS energy: 5.311 (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: 9
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -1011.147213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.147213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.815033 (E_RNA)
where:
Base-Base interactions energy: -724.196
where: short stacking energy: -319.777
Base-Backbone interact. energy: -2.315
local terms energy: -294.304069
where:
bonds (distance) C4'-P energy: -46.789
bonds (distance) P-C4' energy: -45.691
flat angles C4'-P-C4' energy: -67.944
flat angles P-C4'-P energy: -47.904
tors. eta vs tors. theta energy: -85.977
Dist. restrs. and SS energy: 9.668 (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: 10
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -972.838717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.838717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.935577 (E_RNA)
where:
Base-Base interactions energy: -703.669
where: short stacking energy: -288.887
Base-Backbone interact. energy: 0.694
local terms energy: -277.960878
where:
bonds (distance) C4'-P energy: -56.030
bonds (distance) P-C4' energy: -54.548
flat angles C4'-P-C4' energy: -51.018
flat angles P-C4'-P energy: -34.607
tors. eta vs tors. theta energy: -81.758
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: 8, replica: 8
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -989.342707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.342707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.196886 (E_RNA)
where:
Base-Base interactions energy: -714.817
where: short stacking energy: -303.684
Base-Backbone interact. energy: -0.063
local terms energy: -280.316240
where:
bonds (distance) C4'-P energy: -39.544
bonds (distance) P-C4' energy: -57.567
flat angles C4'-P-C4' energy: -64.236
flat angles P-C4'-P energy: -38.826
tors. eta vs tors. theta energy: -80.144
Dist. restrs. and SS energy: 5.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -982.831664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.831664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.469731 (E_RNA)
where:
Base-Base interactions energy: -712.183
where: short stacking energy: -286.605
Base-Backbone interact. energy: -0.876
local terms energy: -280.410647
where:
bonds (distance) C4'-P energy: -52.513
bonds (distance) P-C4' energy: -47.323
flat angles C4'-P-C4' energy: -61.890
flat angles P-C4'-P energy: -34.506
tors. eta vs tors. theta energy: -84.178
Dist. restrs. and SS energy: 10.638 (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: 5
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -903.816138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.816138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.566701 (E_RNA)
where:
Base-Base interactions energy: -646.373
where: short stacking energy: -263.701
Base-Backbone interact. energy: -0.691
local terms energy: -266.502976
where:
bonds (distance) C4'-P energy: -47.339
bonds (distance) P-C4' energy: -42.691
flat angles C4'-P-C4' energy: -66.008
flat angles P-C4'-P energy: -39.001
tors. eta vs tors. theta energy: -71.464
Dist. restrs. and SS energy: 9.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1166.087581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.087581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.892690 (E_RNA)
where:
Base-Base interactions energy: -850.035
where: short stacking energy: -363.565
Base-Backbone interact. energy: -0.491
local terms energy: -324.366519
where:
bonds (distance) C4'-P energy: -54.175
bonds (distance) P-C4' energy: -52.632
flat angles C4'-P-C4' energy: -69.028
flat angles P-C4'-P energy: -50.119
tors. eta vs tors. theta energy: -98.413
Dist. restrs. and SS energy: 8.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -1158.565771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.565771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.788284 (E_RNA)
where:
Base-Base interactions energy: -847.005
where: short stacking energy: -337.330
Base-Backbone interact. energy: -1.249
local terms energy: -314.534199
where:
bonds (distance) C4'-P energy: -56.009
bonds (distance) P-C4' energy: -59.186
flat angles C4'-P-C4' energy: -60.935
flat angles P-C4'-P energy: -47.269
tors. eta vs tors. theta energy: -91.136
Dist. restrs. and SS energy: 4.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -1179.862583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.862583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.049343 (E_RNA)
where:
Base-Base interactions energy: -854.829
where: short stacking energy: -352.531
Base-Backbone interact. energy: -0.449
local terms energy: -327.771041
where:
bonds (distance) C4'-P energy: -56.718
bonds (distance) P-C4' energy: -61.424
flat angles C4'-P-C4' energy: -70.370
flat angles P-C4'-P energy: -43.042
tors. eta vs tors. theta energy: -96.216
Dist. restrs. and SS energy: 3.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -1118.707556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.707556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.841262 (E_RNA)
where:
Base-Base interactions energy: -810.517
where: short stacking energy: -346.347
Base-Backbone interact. energy: -0.632
local terms energy: -310.692635
where:
bonds (distance) C4'-P energy: -56.019
bonds (distance) P-C4' energy: -52.624
flat angles C4'-P-C4' energy: -64.528
flat angles P-C4'-P energy: -44.083
tors. eta vs tors. theta energy: -93.439
Dist. restrs. and SS energy: 3.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -1100.241133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.241133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.206991 (E_RNA)
where:
Base-Base interactions energy: -794.321
where: short stacking energy: -331.347
Base-Backbone interact. energy: -1.053
local terms energy: -308.833225
where:
bonds (distance) C4'-P energy: -47.984
bonds (distance) P-C4' energy: -58.004
flat angles C4'-P-C4' energy: -66.384
flat angles P-C4'-P energy: -39.200
tors. eta vs tors. theta energy: -97.262
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -1039.541543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.541543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.319175 (E_RNA)
where:
Base-Base interactions energy: -742.129
where: short stacking energy: -298.803
Base-Backbone interact. energy: -1.356
local terms energy: -305.833724
where:
bonds (distance) C4'-P energy: -40.599
bonds (distance) P-C4' energy: -62.696
flat angles C4'-P-C4' energy: -68.920
flat angles P-C4'-P energy: -46.554
tors. eta vs tors. theta energy: -87.065
Dist. restrs. and SS energy: 9.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -1038.351696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.351696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.700234 (E_RNA)
where:
Base-Base interactions energy: -751.123
where: short stacking energy: -316.593
Base-Backbone interact. energy: -1.843
local terms energy: -294.734074
where:
bonds (distance) C4'-P energy: -48.677
bonds (distance) P-C4' energy: -58.262
flat angles C4'-P-C4' energy: -55.640
flat angles P-C4'-P energy: -46.958
tors. eta vs tors. theta energy: -85.198
Dist. restrs. and SS energy: 9.349 (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: 10
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -959.168367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.168367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.507321 (E_RNA)
where:
Base-Base interactions energy: -672.526
where: short stacking energy: -296.832
Base-Backbone interact. energy: -2.202
local terms energy: -294.778971
where:
bonds (distance) C4'-P energy: -55.548
bonds (distance) P-C4' energy: -49.497
flat angles C4'-P-C4' energy: -60.919
flat angles P-C4'-P energy: -47.344
tors. eta vs tors. theta energy: -81.471
Dist. restrs. and SS energy: 10.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -973.412067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.412067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.455042 (E_RNA)
where:
Base-Base interactions energy: -715.986
where: short stacking energy: -302.546
Base-Backbone interact. energy: 0.393
local terms energy: -272.861628
where:
bonds (distance) C4'-P energy: -55.319
bonds (distance) P-C4' energy: -42.917
flat angles C4'-P-C4' energy: -63.506
flat angles P-C4'-P energy: -21.668
tors. eta vs tors. theta energy: -89.452
Dist. restrs. and SS energy: 15.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -912.456524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.456524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.787807 (E_RNA)
where:
Base-Base interactions energy: -650.205
where: short stacking energy: -265.597
Base-Backbone interact. energy: -0.255
local terms energy: -267.327577
where:
bonds (distance) C4'-P energy: -49.983
bonds (distance) P-C4' energy: -59.802
flat angles C4'-P-C4' energy: -61.546
flat angles P-C4'-P energy: -23.388
tors. eta vs tors. theta energy: -72.609
Dist. restrs. and SS energy: 5.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1182.504953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.504953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.172705 (E_RNA)
where:
Base-Base interactions energy: -848.345
where: short stacking energy: -361.602
Base-Backbone interact. energy: -1.356
local terms energy: -340.471837
where:
bonds (distance) C4'-P energy: -54.682
bonds (distance) P-C4' energy: -64.030
flat angles C4'-P-C4' energy: -71.152
flat angles P-C4'-P energy: -48.893
tors. eta vs tors. theta energy: -101.716
Dist. restrs. and SS energy: 7.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -1207.816710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.816710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.230865 (E_RNA)
where:
Base-Base interactions energy: -872.190
where: short stacking energy: -362.546
Base-Backbone interact. energy: -0.026
local terms energy: -338.014184
where:
bonds (distance) C4'-P energy: -60.410
bonds (distance) P-C4' energy: -57.574
flat angles C4'-P-C4' energy: -70.662
flat angles P-C4'-P energy: -44.072
tors. eta vs tors. theta energy: -105.296
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: 3, replica: 4
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -1139.163617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.163617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.194730 (E_RNA)
where:
Base-Base interactions energy: -820.127
where: short stacking energy: -336.000
Base-Backbone interact. energy: -0.706
local terms energy: -323.361756
where:
bonds (distance) C4'-P energy: -67.564
bonds (distance) P-C4' energy: -64.723
flat angles C4'-P-C4' energy: -63.719
flat angles P-C4'-P energy: -40.178
tors. eta vs tors. theta energy: -87.178
Dist. restrs. and SS energy: 5.031 (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: 7
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -1119.968329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.968329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.606964 (E_RNA)
where:
Base-Base interactions energy: -797.945
where: short stacking energy: -358.188
Base-Backbone interact. energy: -1.238
local terms energy: -329.424731
where:
bonds (distance) C4'-P energy: -62.953
bonds (distance) P-C4' energy: -56.519
flat angles C4'-P-C4' energy: -70.196
flat angles P-C4'-P energy: -42.252
tors. eta vs tors. theta energy: -97.505
Dist. restrs. and SS energy: 8.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -1099.262138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.262138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.903856 (E_RNA)
where:
Base-Base interactions energy: -797.750
where: short stacking energy: -346.555
Base-Backbone interact. energy: -2.188
local terms energy: -303.965680
where:
bonds (distance) C4'-P energy: -41.886
bonds (distance) P-C4' energy: -59.340
flat angles C4'-P-C4' energy: -63.615
flat angles P-C4'-P energy: -47.548
tors. eta vs tors. theta energy: -91.577
Dist. restrs. and SS energy: 4.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -1065.285498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.285498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.827703 (E_RNA)
where:
Base-Base interactions energy: -760.834
where: short stacking energy: -317.273
Base-Backbone interact. energy: -0.275
local terms energy: -309.719131
where:
bonds (distance) C4'-P energy: -62.774
bonds (distance) P-C4' energy: -54.478
flat angles C4'-P-C4' energy: -65.457
flat angles P-C4'-P energy: -37.082
tors. eta vs tors. theta energy: -89.928
Dist. restrs. and SS energy: 5.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -998.869847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.869847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.384202 (E_RNA)
where:
Base-Base interactions energy: -713.747
where: short stacking energy: -303.051
Base-Backbone interact. energy: -0.546
local terms energy: -294.090769
where:
bonds (distance) C4'-P energy: -47.873
bonds (distance) P-C4' energy: -56.801
flat angles C4'-P-C4' energy: -66.002
flat angles P-C4'-P energy: -43.685
tors. eta vs tors. theta energy: -79.730
Dist. restrs. and SS energy: 9.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -980.638195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.638195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.253554 (E_RNA)
where:
Base-Base interactions energy: -723.890
where: short stacking energy: -289.127
Base-Backbone interact. energy: 0.003
local terms energy: -267.366250
where:
bonds (distance) C4'-P energy: -39.786
bonds (distance) P-C4' energy: -56.038
flat angles C4'-P-C4' energy: -57.730
flat angles P-C4'-P energy: -36.691
tors. eta vs tors. theta energy: -77.121
Dist. restrs. and SS energy: 10.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -919.435577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.435577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.014088 (E_RNA)
where:
Base-Base interactions energy: -665.953
where: short stacking energy: -296.158
Base-Backbone interact. energy: -1.406
local terms energy: -271.654729
where:
bonds (distance) C4'-P energy: -44.868
bonds (distance) P-C4' energy: -56.536
flat angles C4'-P-C4' energy: -49.080
flat angles P-C4'-P energy: -37.767
tors. eta vs tors. theta energy: -83.404
Dist. restrs. and SS energy: 19.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -896.660049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.660049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.395034 (E_RNA)
where:
Base-Base interactions energy: -651.754
where: short stacking energy: -260.131
Base-Backbone interact. energy: 0.440
local terms energy: -251.080881
where:
bonds (distance) C4'-P energy: -39.316
bonds (distance) P-C4' energy: -44.967
flat angles C4'-P-C4' energy: -52.062
flat angles P-C4'-P energy: -38.382
tors. eta vs tors. theta energy: -76.353
Dist. restrs. and SS energy: 5.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1230.747197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.747197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.175944 (E_RNA)
where:
Base-Base interactions energy: -895.909
where: short stacking energy: -374.137
Base-Backbone interact. energy: -1.576
local terms energy: -333.690329
where:
bonds (distance) C4'-P energy: -55.889
bonds (distance) P-C4' energy: -61.096
flat angles C4'-P-C4' energy: -69.072
flat angles P-C4'-P energy: -46.016
tors. eta vs tors. theta energy: -101.616
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: 3
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1149.631418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.631418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.187832 (E_RNA)
where:
Base-Base interactions energy: -820.351
where: short stacking energy: -349.410
Base-Backbone interact. energy: 0.849
local terms energy: -337.686335
where:
bonds (distance) C4'-P energy: -65.379
bonds (distance) P-C4' energy: -60.365
flat angles C4'-P-C4' energy: -70.609
flat angles P-C4'-P energy: -47.351
tors. eta vs tors. theta energy: -93.983
Dist. restrs. and SS energy: 7.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -1136.103082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.103082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.311351 (E_RNA)
where:
Base-Base interactions energy: -817.589
where: short stacking energy: -330.967
Base-Backbone interact. energy: 1.406
local terms energy: -325.128979
where:
bonds (distance) C4'-P energy: -49.226
bonds (distance) P-C4' energy: -60.524
flat angles C4'-P-C4' energy: -68.541
flat angles P-C4'-P energy: -58.770
tors. eta vs tors. theta energy: -88.068
Dist. restrs. and SS energy: 5.208 (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: 7
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -1095.579724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.579724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.562744 (E_RNA)
where:
Base-Base interactions energy: -781.915
where: short stacking energy: -326.998
Base-Backbone interact. energy: 1.821
local terms energy: -322.468496
where:
bonds (distance) C4'-P energy: -57.968
bonds (distance) P-C4' energy: -47.816
flat angles C4'-P-C4' energy: -74.770
flat angles P-C4'-P energy: -44.106
tors. eta vs tors. theta energy: -97.808
Dist. restrs. and SS energy: 6.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -1096.844999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.844999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.606346 (E_RNA)
where:
Base-Base interactions energy: -788.955
where: short stacking energy: -341.760
Base-Backbone interact. energy: -0.649
local terms energy: -312.002870
where:
bonds (distance) C4'-P energy: -58.289
bonds (distance) P-C4' energy: -52.207
flat angles C4'-P-C4' energy: -62.337
flat angles P-C4'-P energy: -53.381
tors. eta vs tors. theta energy: -85.789
Dist. restrs. and SS energy: 4.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -1034.944215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.944215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.245438 (E_RNA)
where:
Base-Base interactions energy: -756.758
where: short stacking energy: -322.763
Base-Backbone interact. energy: -1.908
local terms energy: -282.579020
where:
bonds (distance) C4'-P energy: -47.195
bonds (distance) P-C4' energy: -51.126
flat angles C4'-P-C4' energy: -56.941
flat angles P-C4'-P energy: -42.177
tors. eta vs tors. theta energy: -85.140
Dist. restrs. and SS energy: 6.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -1009.136480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.136480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.275060 (E_RNA)
where:
Base-Base interactions energy: -727.397
where: short stacking energy: -299.239
Base-Backbone interact. energy: -1.577
local terms energy: -287.300822
where:
bonds (distance) C4'-P energy: -57.707
bonds (distance) P-C4' energy: -54.286
flat angles C4'-P-C4' energy: -54.408
flat angles P-C4'-P energy: -39.192
tors. eta vs tors. theta energy: -81.708
Dist. restrs. and SS energy: 7.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -978.422182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.422182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.513936 (E_RNA)
where:
Base-Base interactions energy: -710.257
where: short stacking energy: -292.159
Base-Backbone interact. energy: -1.144
local terms energy: -277.113253
where:
bonds (distance) C4'-P energy: -53.439
bonds (distance) P-C4' energy: -55.788
flat angles C4'-P-C4' energy: -67.218
flat angles P-C4'-P energy: -24.322
tors. eta vs tors. theta energy: -76.346
Dist. restrs. and SS energy: 10.092 (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: 10
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -935.186636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.186636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.754993 (E_RNA)
where:
Base-Base interactions energy: -670.509
where: short stacking energy: -297.584
Base-Backbone interact. energy: -1.361
local terms energy: -274.885334
where:
bonds (distance) C4'-P energy: -38.221
bonds (distance) P-C4' energy: -48.851
flat angles C4'-P-C4' energy: -62.550
flat angles P-C4'-P energy: -39.098
tors. eta vs tors. theta energy: -86.165
Dist. restrs. and SS energy: 11.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -914.188912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.188912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.337587 (E_RNA)
where:
Base-Base interactions energy: -673.727
where: short stacking energy: -279.127
Base-Backbone interact. energy: 5.751
local terms energy: -253.362099
where:
bonds (distance) C4'-P energy: -48.192
bonds (distance) P-C4' energy: -48.405
flat angles C4'-P-C4' energy: -44.277
flat angles P-C4'-P energy: -35.826
tors. eta vs tors. theta energy: -76.661
Dist. restrs. and SS energy: 7.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1242.248182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.248182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.542920 (E_RNA)
where:
Base-Base interactions energy: -900.484
where: short stacking energy: -376.639
Base-Backbone interact. energy: -1.418
local terms energy: -340.640510
where:
bonds (distance) C4'-P energy: -57.220
bonds (distance) P-C4' energy: -52.038
flat angles C4'-P-C4' energy: -74.912
flat angles P-C4'-P energy: -47.904
tors. eta vs tors. theta energy: -108.566
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: 3
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1144.818908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.818908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.734320 (E_RNA)
where:
Base-Base interactions energy: -814.899
where: short stacking energy: -349.607
Base-Backbone interact. energy: -0.649
local terms energy: -338.185991
where:
bonds (distance) C4'-P energy: -61.892
bonds (distance) P-C4' energy: -60.936
flat angles C4'-P-C4' energy: -70.476
flat angles P-C4'-P energy: -48.341
tors. eta vs tors. theta energy: -96.540
Dist. restrs. and SS energy: 8.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -1136.000958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.000958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.717814 (E_RNA)
where:
Base-Base interactions energy: -825.762
where: short stacking energy: -328.929
Base-Backbone interact. energy: -1.481
local terms energy: -313.474685
where:
bonds (distance) C4'-P energy: -54.355
bonds (distance) P-C4' energy: -59.417
flat angles C4'-P-C4' energy: -63.078
flat angles P-C4'-P energy: -53.755
tors. eta vs tors. theta energy: -82.870
Dist. restrs. and SS energy: 4.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -1120.570907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.570907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.271902 (E_RNA)
where:
Base-Base interactions energy: -804.693
where: short stacking energy: -331.453
Base-Backbone interact. energy: 1.026
local terms energy: -318.605492
where:
bonds (distance) C4'-P energy: -52.853
bonds (distance) P-C4' energy: -55.424
flat angles C4'-P-C4' energy: -66.303
flat angles P-C4'-P energy: -45.653
tors. eta vs tors. theta energy: -98.372
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -1083.083651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.083651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.355425 (E_RNA)
where:
Base-Base interactions energy: -780.090
where: short stacking energy: -336.617
Base-Backbone interact. energy: -1.883
local terms energy: -308.382411
where:
bonds (distance) C4'-P energy: -53.592
bonds (distance) P-C4' energy: -51.951
flat angles C4'-P-C4' energy: -68.505
flat angles P-C4'-P energy: -36.422
tors. eta vs tors. theta energy: -97.912
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: 6, replica: 8
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -1038.351238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.351238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.264693 (E_RNA)
where:
Base-Base interactions energy: -747.139
where: short stacking energy: -313.511
Base-Backbone interact. energy: -0.123
local terms energy: -301.002406
where:
bonds (distance) C4'-P energy: -47.050
bonds (distance) P-C4' energy: -57.888
flat angles C4'-P-C4' energy: -67.722
flat angles P-C4'-P energy: -40.631
tors. eta vs tors. theta energy: -87.711
Dist. restrs. and SS energy: 9.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -1014.547749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.547749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.966595 (E_RNA)
where:
Base-Base interactions energy: -724.524
where: short stacking energy: -299.572
Base-Backbone interact. energy: 1.257
local terms energy: -297.699398
where:
bonds (distance) C4'-P energy: -57.148
bonds (distance) P-C4' energy: -54.990
flat angles C4'-P-C4' energy: -65.899
flat angles P-C4'-P energy: -37.281
tors. eta vs tors. theta energy: -82.381
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: 8, replica: 1
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -1019.617981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.617981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.726167 (E_RNA)
where:
Base-Base interactions energy: -757.769
where: short stacking energy: -315.069
Base-Backbone interact. energy: 0.426
local terms energy: -267.382705
where:
bonds (distance) C4'-P energy: -41.815
bonds (distance) P-C4' energy: -48.137
flat angles C4'-P-C4' energy: -61.605
flat angles P-C4'-P energy: -34.210
tors. eta vs tors. theta energy: -81.616
Dist. restrs. and SS energy: 5.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -900.418266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.418266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.335599 (E_RNA)
where:
Base-Base interactions energy: -661.382
where: short stacking energy: -270.036
Base-Backbone interact. energy: -0.686
local terms energy: -246.268442
where:
bonds (distance) C4'-P energy: -43.195
bonds (distance) P-C4' energy: -47.629
flat angles C4'-P-C4' energy: -59.797
flat angles P-C4'-P energy: -18.376
tors. eta vs tors. theta energy: -77.272
Dist. restrs. and SS energy: 7.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -945.680572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.680572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.440202 (E_RNA)
where:
Base-Base interactions energy: -702.985
where: short stacking energy: -293.674
Base-Backbone interact. energy: 2.221
local terms energy: -248.676225
where:
bonds (distance) C4'-P energy: -48.336
bonds (distance) P-C4' energy: -35.956
flat angles C4'-P-C4' energy: -52.154
flat angles P-C4'-P energy: -32.463
tors. eta vs tors. theta energy: -79.767
Dist. restrs. and SS energy: 3.760 (S_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: 36
Temperature: 0.900000
Total energy: -1257.139644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.139644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.932811 (E_RNA)
where:
Base-Base interactions energy: -910.823
where: short stacking energy: -395.412
Base-Backbone interact. energy: -0.018
local terms energy: -347.091690
where:
bonds (distance) C4'-P energy: -55.159
bonds (distance) P-C4' energy: -52.365
flat angles C4'-P-C4' energy: -80.441
flat angles P-C4'-P energy: -45.521
tors. eta vs tors. theta energy: -113.606
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: 2, replica: 3
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1169.698535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.698535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.601960 (E_RNA)
where:
Base-Base interactions energy: -840.187
where: short stacking energy: -357.447
Base-Backbone interact. energy: -0.949
local terms energy: -333.466258
where:
bonds (distance) C4'-P energy: -57.993
bonds (distance) P-C4' energy: -57.189
flat angles C4'-P-C4' energy: -73.177
flat angles P-C4'-P energy: -46.762
tors. eta vs tors. theta energy: -98.346
Dist. restrs. and SS energy: 4.903 (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: 6
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -1136.624023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.624023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.747156 (E_RNA)
where:
Base-Base interactions energy: -800.880
where: short stacking energy: -347.265
Base-Backbone interact. energy: -0.047
local terms energy: -343.820285
where:
bonds (distance) C4'-P energy: -61.172
bonds (distance) P-C4' energy: -55.567
flat angles C4'-P-C4' energy: -70.369
flat angles P-C4'-P energy: -55.675
tors. eta vs tors. theta energy: -101.037
Dist. restrs. and SS energy: 8.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -1126.396078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.396078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.124813 (E_RNA)
where:
Base-Base interactions energy: -806.235
where: short stacking energy: -317.833
Base-Backbone interact. energy: -1.492
local terms energy: -323.398159
where:
bonds (distance) C4'-P energy: -55.397
bonds (distance) P-C4' energy: -65.651
flat angles C4'-P-C4' energy: -67.067
flat angles P-C4'-P energy: -54.269
tors. eta vs tors. theta energy: -81.014
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: 5, replica: 7
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -1097.620124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.620124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.878861 (E_RNA)
where:
Base-Base interactions energy: -786.497
where: short stacking energy: -324.205
Base-Backbone interact. energy: 0.062
local terms energy: -314.443409
where:
bonds (distance) C4'-P energy: -47.440
bonds (distance) P-C4' energy: -56.453
flat angles C4'-P-C4' energy: -64.797
flat angles P-C4'-P energy: -50.825
tors. eta vs tors. theta energy: -94.929
Dist. restrs. and SS energy: 3.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -1034.709601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.709601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.117945 (E_RNA)
where:
Base-Base interactions energy: -740.429
where: short stacking energy: -303.883
Base-Backbone interact. energy: -1.065
local terms energy: -297.623750
where:
bonds (distance) C4'-P energy: -50.274
bonds (distance) P-C4' energy: -51.666
flat angles C4'-P-C4' energy: -64.105
flat angles P-C4'-P energy: -45.528
tors. eta vs tors. theta energy: -86.050
Dist. restrs. and SS energy: 4.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -1018.518665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.518665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.697385 (E_RNA)
where:
Base-Base interactions energy: -736.812
where: short stacking energy: -325.723
Base-Backbone interact. energy: -2.634
local terms energy: -288.252080
where:
bonds (distance) C4'-P energy: -47.885
bonds (distance) P-C4' energy: -58.730
flat angles C4'-P-C4' energy: -62.877
flat angles P-C4'-P energy: -31.358
tors. eta vs tors. theta energy: -87.402
Dist. restrs. and SS energy: 9.179 (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: 1
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -1010.970350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.970350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.353976 (E_RNA)
where:
Base-Base interactions energy: -733.170
where: short stacking energy: -315.339
Base-Backbone interact. energy: -2.130
local terms energy: -283.054294
where:
bonds (distance) C4'-P energy: -51.838
bonds (distance) P-C4' energy: -57.807
flat angles C4'-P-C4' energy: -51.867
flat angles P-C4'-P energy: -33.186
tors. eta vs tors. theta energy: -88.356
Dist. restrs. and SS energy: 7.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -980.655343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.655343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.610716 (E_RNA)
where:
Base-Base interactions energy: -724.591
where: short stacking energy: -291.539
Base-Backbone interact. energy: 2.337
local terms energy: -265.356262
where:
bonds (distance) C4'-P energy: -39.604
bonds (distance) P-C4' energy: -51.927
flat angles C4'-P-C4' energy: -55.826
flat angles P-C4'-P energy: -35.194
tors. eta vs tors. theta energy: -82.805
Dist. restrs. and SS energy: 6.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -939.862561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.862561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.090485 (E_RNA)
where:
Base-Base interactions energy: -692.499
where: short stacking energy: -270.061
Base-Backbone interact. energy: -1.849
local terms energy: -252.742527
where:
bonds (distance) C4'-P energy: -48.459
bonds (distance) P-C4' energy: -34.630
flat angles C4'-P-C4' energy: -53.549
flat angles P-C4'-P energy: -45.096
tors. eta vs tors. theta energy: -71.008
Dist. restrs. and SS energy: 7.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1253.828624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.828624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.658176 (E_RNA)
where:
Base-Base interactions energy: -897.200
where: short stacking energy: -383.338
Base-Backbone interact. energy: -0.944
local terms energy: -356.514785
where:
bonds (distance) C4'-P energy: -62.084
bonds (distance) P-C4' energy: -60.067
flat angles C4'-P-C4' energy: -69.978
flat angles P-C4'-P energy: -53.479
tors. eta vs tors. theta energy: -110.906
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -1179.349507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.349507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.868246 (E_RNA)
where:
Base-Base interactions energy: -841.212
where: short stacking energy: -361.927
Base-Backbone interact. energy: 1.282
local terms energy: -343.938505
where:
bonds (distance) C4'-P energy: -62.139
bonds (distance) P-C4' energy: -58.082
flat angles C4'-P-C4' energy: -72.077
flat angles P-C4'-P energy: -50.261
tors. eta vs tors. theta energy: -101.380
Dist. restrs. and SS energy: 4.519 (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: 3
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -1144.945621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.945621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.162534 (E_RNA)
where:
Base-Base interactions energy: -826.630
where: short stacking energy: -341.955
Base-Backbone interact. energy: -0.760
local terms energy: -322.771782
where:
bonds (distance) C4'-P energy: -61.194
bonds (distance) P-C4' energy: -62.209
flat angles C4'-P-C4' energy: -64.375
flat angles P-C4'-P energy: -39.781
tors. eta vs tors. theta energy: -95.212
Dist. restrs. and SS energy: 5.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -1120.895463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.895463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.701305 (E_RNA)
where:
Base-Base interactions energy: -782.517
where: short stacking energy: -299.193
Base-Backbone interact. energy: -0.986
local terms energy: -342.198468
where:
bonds (distance) C4'-P energy: -62.692
bonds (distance) P-C4' energy: -66.155
flat angles C4'-P-C4' energy: -70.777
flat angles P-C4'-P energy: -59.165
tors. eta vs tors. theta energy: -83.410
Dist. restrs. and SS energy: 4.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -1094.139998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.139998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.659645 (E_RNA)
where:
Base-Base interactions energy: -765.912
where: short stacking energy: -333.003
Base-Backbone interact. energy: -1.350
local terms energy: -331.397055
where:
bonds (distance) C4'-P energy: -61.701
bonds (distance) P-C4' energy: -53.254
flat angles C4'-P-C4' energy: -73.743
flat angles P-C4'-P energy: -50.170
tors. eta vs tors. theta energy: -92.529
Dist. restrs. and SS energy: 4.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -1021.525646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.525646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.719999 (E_RNA)
where:
Base-Base interactions energy: -734.002
where: short stacking energy: -298.001
Base-Backbone interact. energy: 2.157
local terms energy: -293.874803
where:
bonds (distance) C4'-P energy: -46.087
bonds (distance) P-C4' energy: -66.173
flat angles C4'-P-C4' energy: -64.814
flat angles P-C4'-P energy: -43.370
tors. eta vs tors. theta energy: -73.430
Dist. restrs. and SS energy: 4.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -1013.828047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.828047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.504237 (E_RNA)
where:
Base-Base interactions energy: -747.264
where: short stacking energy: -295.787
Base-Backbone interact. energy: -1.194
local terms energy: -274.046014
where:
bonds (distance) C4'-P energy: -53.543
bonds (distance) P-C4' energy: -59.195
flat angles C4'-P-C4' energy: -66.144
flat angles P-C4'-P energy: -18.390
tors. eta vs tors. theta energy: -76.774
Dist. restrs. and SS energy: 8.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -1009.515461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.515461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.077218 (E_RNA)
where:
Base-Base interactions energy: -724.239
where: short stacking energy: -293.075
Base-Backbone interact. energy: -0.659
local terms energy: -287.178272
where:
bonds (distance) C4'-P energy: -41.965
bonds (distance) P-C4' energy: -61.141
flat angles C4'-P-C4' energy: -62.097
flat angles P-C4'-P energy: -41.720
tors. eta vs tors. theta energy: -80.256
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -1002.210957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.210957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.879406 (E_RNA)
where:
Base-Base interactions energy: -731.026
where: short stacking energy: -300.353
Base-Backbone interact. energy: 0.133
local terms energy: -277.987073
where:
bonds (distance) C4'-P energy: -52.486
bonds (distance) P-C4' energy: -48.400
flat angles C4'-P-C4' energy: -60.047
flat angles P-C4'-P energy: -26.189
tors. eta vs tors. theta energy: -90.864
Dist. restrs. and SS energy: 6.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -910.921382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.921382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.974810 (E_RNA)
where:
Base-Base interactions energy: -666.658
where: short stacking energy: -287.720
Base-Backbone interact. energy: -0.255
local terms energy: -251.062125
where:
bonds (distance) C4'-P energy: -46.376
bonds (distance) P-C4' energy: -37.620
flat angles C4'-P-C4' energy: -50.302
flat angles P-C4'-P energy: -36.101
tors. eta vs tors. theta energy: -80.663
Dist. restrs. and SS energy: 7.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1232.961329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.961329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.331371 (E_RNA)
where:
Base-Base interactions energy: -887.192
where: short stacking energy: -363.743
Base-Backbone interact. energy: -0.524
local terms energy: -345.615316
where:
bonds (distance) C4'-P energy: -61.506
bonds (distance) P-C4' energy: -54.376
flat angles C4'-P-C4' energy: -74.262
flat angles P-C4'-P energy: -48.172
tors. eta vs tors. theta energy: -107.300
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: 2, replica: 6
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1189.777042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.777042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.983703 (E_RNA)
where:
Base-Base interactions energy: -844.837
where: short stacking energy: -356.212
Base-Backbone interact. energy: -1.778
local terms energy: -345.368371
where:
bonds (distance) C4'-P energy: -57.304
bonds (distance) P-C4' energy: -72.849
flat angles C4'-P-C4' energy: -67.150
flat angles P-C4'-P energy: -48.936
tors. eta vs tors. theta energy: -99.129
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -1145.971586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.971586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.102310 (E_RNA)
where:
Base-Base interactions energy: -817.661
where: short stacking energy: -344.381
Base-Backbone interact. energy: -0.530
local terms energy: -332.911742
where:
bonds (distance) C4'-P energy: -60.639
bonds (distance) P-C4' energy: -62.217
flat angles C4'-P-C4' energy: -63.357
flat angles P-C4'-P energy: -50.034
tors. eta vs tors. theta energy: -96.664
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: 4, replica: 4
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -1113.651733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.651733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.577344 (E_RNA)
where:
Base-Base interactions energy: -795.447
where: short stacking energy: -317.780
Base-Backbone interact. energy: -2.064
local terms energy: -320.067006
where:
bonds (distance) C4'-P energy: -57.953
bonds (distance) P-C4' energy: -59.756
flat angles C4'-P-C4' energy: -72.176
flat angles P-C4'-P energy: -40.991
tors. eta vs tors. theta energy: -89.191
Dist. restrs. and SS energy: 3.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -1079.809235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.809235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.907891 (E_RNA)
where:
Base-Base interactions energy: -778.234
where: short stacking energy: -331.796
Base-Backbone interact. energy: -1.008
local terms energy: -302.665587
where:
bonds (distance) C4'-P energy: -47.206
bonds (distance) P-C4' energy: -61.438
flat angles C4'-P-C4' energy: -54.633
flat angles P-C4'-P energy: -51.755
tors. eta vs tors. theta energy: -87.633
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -1071.536149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.536149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.421100 (E_RNA)
where:
Base-Base interactions energy: -758.227
where: short stacking energy: -324.464
Base-Backbone interact. energy: 0.565
local terms energy: -319.759382
where:
bonds (distance) C4'-P energy: -51.862
bonds (distance) P-C4' energy: -59.449
flat angles C4'-P-C4' energy: -68.728
flat angles P-C4'-P energy: -50.804
tors. eta vs tors. theta energy: -88.916
Dist. restrs. and SS energy: 5.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -1054.230231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.230231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.052289 (E_RNA)
where:
Base-Base interactions energy: -759.805
where: short stacking energy: -329.493
Base-Backbone interact. energy: 2.657
local terms energy: -299.904370
where:
bonds (distance) C4'-P energy: -43.981
bonds (distance) P-C4' energy: -53.632
flat angles C4'-P-C4' energy: -66.979
flat angles P-C4'-P energy: -46.419
tors. eta vs tors. theta energy: -88.893
Dist. restrs. and SS energy: 2.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -991.896712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.896712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.051132 (E_RNA)
where:
Base-Base interactions energy: -724.419
where: short stacking energy: -300.947
Base-Backbone interact. energy: -0.867
local terms energy: -269.764999
where:
bonds (distance) C4'-P energy: -47.236
bonds (distance) P-C4' energy: -54.088
flat angles C4'-P-C4' energy: -58.463
flat angles P-C4'-P energy: -25.169
tors. eta vs tors. theta energy: -84.810
Dist. restrs. and SS energy: 3.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -935.056594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.056594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.845778 (E_RNA)
where:
Base-Base interactions energy: -673.931
where: short stacking energy: -295.016
Base-Backbone interact. energy: -0.341
local terms energy: -273.573105
where:
bonds (distance) C4'-P energy: -42.204
bonds (distance) P-C4' energy: -52.258
flat angles C4'-P-C4' energy: -55.148
flat angles P-C4'-P energy: -38.529
tors. eta vs tors. theta energy: -85.433
Dist. restrs. and SS energy: 12.789 (S_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: 38
Temperature: 1.350000
Total energy: -931.208264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.208264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.769073 (E_RNA)
where:
Base-Base interactions energy: -671.726
where: short stacking energy: -280.571
Base-Backbone interact. energy: -1.918
local terms energy: -265.125650
where:
bonds (distance) C4'-P energy: -44.888
bonds (distance) P-C4' energy: -38.430
flat angles C4'-P-C4' energy: -57.781
flat angles P-C4'-P energy: -40.057
tors. eta vs tors. theta energy: -83.969
Dist. restrs. and SS energy: 7.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1251.566953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.566953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.331178 (E_RNA)
where:
Base-Base interactions energy: -897.825
where: short stacking energy: -382.274
Base-Backbone interact. energy: -0.844
local terms energy: -353.662570
where:
bonds (distance) C4'-P energy: -65.864
bonds (distance) P-C4' energy: -51.404
flat angles C4'-P-C4' energy: -74.714
flat angles P-C4'-P energy: -53.379
tors. eta vs tors. theta energy: -108.301
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1198.308796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.308796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.410545 (E_RNA)
where:
Base-Base interactions energy: -861.915
where: short stacking energy: -384.617
Base-Backbone interact. energy: -0.444
local terms energy: -338.050984
where:
bonds (distance) C4'-P energy: -63.085
bonds (distance) P-C4' energy: -67.126
flat angles C4'-P-C4' energy: -62.570
flat angles P-C4'-P energy: -45.630
tors. eta vs tors. theta energy: -99.640
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: 3, replica: 3
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -1136.232423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.232423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.722691 (E_RNA)
where:
Base-Base interactions energy: -820.468
where: short stacking energy: -346.437
Base-Backbone interact. energy: -1.355
local terms energy: -322.899707
where:
bonds (distance) C4'-P energy: -58.561
bonds (distance) P-C4' energy: -55.414
flat angles C4'-P-C4' energy: -67.862
flat angles P-C4'-P energy: -45.642
tors. eta vs tors. theta energy: -95.421
Dist. restrs. and SS energy: 8.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -1103.265964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.265964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.508333 (E_RNA)
where:
Base-Base interactions energy: -802.149
where: short stacking energy: -319.316
Base-Backbone interact. energy: -1.094
local terms energy: -304.265640
where:
bonds (distance) C4'-P energy: -57.381
bonds (distance) P-C4' energy: -53.853
flat angles C4'-P-C4' energy: -64.456
flat angles P-C4'-P energy: -39.408
tors. eta vs tors. theta energy: -89.169
Dist. restrs. and SS energy: 4.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -1074.151483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.151483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.883833 (E_RNA)
where:
Base-Base interactions energy: -776.341
where: short stacking energy: -314.055
Base-Backbone interact. energy: -1.277
local terms energy: -298.265074
where:
bonds (distance) C4'-P energy: -55.023
bonds (distance) P-C4' energy: -49.615
flat angles C4'-P-C4' energy: -61.644
flat angles P-C4'-P energy: -43.995
tors. eta vs tors. theta energy: -87.989
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: 6, replica: 7
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -1067.218087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.218087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.388095 (E_RNA)
where:
Base-Base interactions energy: -769.121
where: short stacking energy: -321.069
Base-Backbone interact. energy: -0.251
local terms energy: -303.016398
where:
bonds (distance) C4'-P energy: -50.002
bonds (distance) P-C4' energy: -52.634
flat angles C4'-P-C4' energy: -64.214
flat angles P-C4'-P energy: -45.629
tors. eta vs tors. theta energy: -90.538
Dist. restrs. and SS energy: 5.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -1048.675032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.675032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.406007 (E_RNA)
where:
Base-Base interactions energy: -761.005
where: short stacking energy: -299.964
Base-Backbone interact. energy: 0.335
local terms energy: -289.736585
where:
bonds (distance) C4'-P energy: -44.855
bonds (distance) P-C4' energy: -56.776
flat angles C4'-P-C4' energy: -63.698
flat angles P-C4'-P energy: -39.734
tors. eta vs tors. theta energy: -84.673
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -986.290120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.290120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.438856 (E_RNA)
where:
Base-Base interactions energy: -697.247
where: short stacking energy: -280.361
Base-Backbone interact. energy: -0.602
local terms energy: -294.590267
where:
bonds (distance) C4'-P energy: -53.193
bonds (distance) P-C4' energy: -58.363
flat angles C4'-P-C4' energy: -56.706
flat angles P-C4'-P energy: -47.386
tors. eta vs tors. theta energy: -78.942
Dist. restrs. and SS energy: 6.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -935.713729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.713729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.995594 (E_RNA)
where:
Base-Base interactions energy: -697.287
where: short stacking energy: -281.846
Base-Backbone interact. energy: 2.987
local terms energy: -250.695471
where:
bonds (distance) C4'-P energy: -26.741
bonds (distance) P-C4' energy: -50.056
flat angles C4'-P-C4' energy: -52.288
flat angles P-C4'-P energy: -40.160
tors. eta vs tors. theta energy: -81.450
Dist. restrs. and SS energy: 9.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -965.610848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.610848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.125210 (E_RNA)
where:
Base-Base interactions energy: -697.259
where: short stacking energy: -294.388
Base-Backbone interact. energy: 1.033
local terms energy: -273.899620
where:
bonds (distance) C4'-P energy: -41.571
bonds (distance) P-C4' energy: -49.782
flat angles C4'-P-C4' energy: -58.957
flat angles P-C4'-P energy: -36.543
tors. eta vs tors. theta energy: -87.048
Dist. restrs. and SS energy: 4.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1259.259593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.259593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.015701 (E_RNA)
where:
Base-Base interactions energy: -894.679
where: short stacking energy: -388.868
Base-Backbone interact. energy: -0.246
local terms energy: -365.090419
where:
bonds (distance) C4'-P energy: -53.311
bonds (distance) P-C4' energy: -66.702
flat angles C4'-P-C4' energy: -76.886
flat angles P-C4'-P energy: -55.544
tors. eta vs tors. theta energy: -112.647
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: 6
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -1174.631246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.631246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.553055 (E_RNA)
where:
Base-Base interactions energy: -832.289
where: short stacking energy: -358.754
Base-Backbone interact. energy: 1.407
local terms energy: -346.671487
where:
bonds (distance) C4'-P energy: -54.737
bonds (distance) P-C4' energy: -63.237
flat angles C4'-P-C4' energy: -70.602
flat angles P-C4'-P energy: -54.040
tors. eta vs tors. theta energy: -104.057
Dist. restrs. and SS energy: 2.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -1142.122630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.122630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.355502 (E_RNA)
where:
Base-Base interactions energy: -832.350
where: short stacking energy: -348.338
Base-Backbone interact. energy: -1.553
local terms energy: -314.452786
where:
bonds (distance) C4'-P energy: -47.786
bonds (distance) P-C4' energy: -54.573
flat angles C4'-P-C4' energy: -66.059
flat angles P-C4'-P energy: -52.095
tors. eta vs tors. theta energy: -93.941
Dist. restrs. and SS energy: 6.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -1122.276504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.276504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.372915 (E_RNA)
where:
Base-Base interactions energy: -804.315
where: short stacking energy: -319.230
Base-Backbone interact. energy: -1.682
local terms energy: -320.376010
where:
bonds (distance) C4'-P energy: -58.720
bonds (distance) P-C4' energy: -64.887
flat angles C4'-P-C4' energy: -62.184
flat angles P-C4'-P energy: -46.472
tors. eta vs tors. theta energy: -88.114
Dist. restrs. and SS energy: 4.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -1090.097596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.097596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.432905 (E_RNA)
where:
Base-Base interactions energy: -785.106
where: short stacking energy: -327.985
Base-Backbone interact. energy: -0.155
local terms energy: -307.171737
where:
bonds (distance) C4'-P energy: -55.325
bonds (distance) P-C4' energy: -50.196
flat angles C4'-P-C4' energy: -68.377
flat angles P-C4'-P energy: -43.347
tors. eta vs tors. theta energy: -89.927
Dist. restrs. and SS energy: 2.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -1058.180904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.180904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.133543 (E_RNA)
where:
Base-Base interactions energy: -752.234
where: short stacking energy: -312.028
Base-Backbone interact. energy: -1.384
local terms energy: -308.515111
where:
bonds (distance) C4'-P energy: -52.690
bonds (distance) P-C4' energy: -51.716
flat angles C4'-P-C4' energy: -68.807
flat angles P-C4'-P energy: -46.586
tors. eta vs tors. theta energy: -88.717
Dist. restrs. and SS energy: 3.953 (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: 5
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -1039.383327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.383327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.472396 (E_RNA)
where:
Base-Base interactions energy: -757.451
where: short stacking energy: -296.094
Base-Backbone interact. energy: -2.245
local terms energy: -281.776418
where:
bonds (distance) C4'-P energy: -42.879
bonds (distance) P-C4' energy: -55.691
flat angles C4'-P-C4' energy: -61.568
flat angles P-C4'-P energy: -38.219
tors. eta vs tors. theta energy: -83.420
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -984.878320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.878320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.389693 (E_RNA)
where:
Base-Base interactions energy: -732.458
where: short stacking energy: -308.914
Base-Backbone interact. energy: -1.276
local terms energy: -258.655825
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -48.428
flat angles C4'-P-C4' energy: -62.587
flat angles P-C4'-P energy: -43.685
tors. eta vs tors. theta energy: -76.962
Dist. restrs. and SS energy: 7.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -996.080434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.080434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.841347 (E_RNA)
where:
Base-Base interactions energy: -723.513
where: short stacking energy: -285.431
Base-Backbone interact. energy: -1.188
local terms energy: -277.139926
where:
bonds (distance) C4'-P energy: -42.163
bonds (distance) P-C4' energy: -50.624
flat angles C4'-P-C4' energy: -66.068
flat angles P-C4'-P energy: -36.296
tors. eta vs tors. theta energy: -81.988
Dist. restrs. and SS energy: 5.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -904.212445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.212445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.875288 (E_RNA)
where:
Base-Base interactions energy: -667.463
where: short stacking energy: -275.460
Base-Backbone interact. energy: -1.227
local terms energy: -244.185283
where:
bonds (distance) C4'-P energy: -47.455
bonds (distance) P-C4' energy: -40.705
flat angles C4'-P-C4' energy: -65.579
flat angles P-C4'-P energy: -24.187
tors. eta vs tors. theta energy: -66.259
Dist. restrs. and SS energy: 8.663 (S_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: 41
Temperature: 0.900000
Total energy: -1247.261421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.261421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.711199 (E_RNA)
where:
Base-Base interactions energy: -897.494
where: short stacking energy: -383.564
Base-Backbone interact. energy: -0.156
local terms energy: -350.060789
where:
bonds (distance) C4'-P energy: -54.633
bonds (distance) P-C4' energy: -60.406
flat angles C4'-P-C4' energy: -66.056
flat angles P-C4'-P energy: -53.984
tors. eta vs tors. theta energy: -114.981
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -1187.168443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.168443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.198855 (E_RNA)
where:
Base-Base interactions energy: -840.673
where: short stacking energy: -357.617
Base-Backbone interact. energy: -0.219
local terms energy: -349.306317
where:
bonds (distance) C4'-P energy: -65.217
bonds (distance) P-C4' energy: -62.076
flat angles C4'-P-C4' energy: -78.315
flat angles P-C4'-P energy: -43.220
tors. eta vs tors. theta energy: -100.479
Dist. restrs. and SS energy: 3.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -1155.855251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.855251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.065036 (E_RNA)
where:
Base-Base interactions energy: -840.835
where: short stacking energy: -359.771
Base-Backbone interact. energy: -0.485
local terms energy: -322.745737
where:
bonds (distance) C4'-P energy: -49.798
bonds (distance) P-C4' energy: -56.755
flat angles C4'-P-C4' energy: -67.197
flat angles P-C4'-P energy: -48.448
tors. eta vs tors. theta energy: -100.548
Dist. restrs. and SS energy: 8.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -1121.703124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.703124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.033915 (E_RNA)
where:
Base-Base interactions energy: -813.379
where: short stacking energy: -333.824
Base-Backbone interact. energy: 0.687
local terms energy: -313.342229
where:
bonds (distance) C4'-P energy: -58.070
bonds (distance) P-C4' energy: -57.384
flat angles C4'-P-C4' energy: -64.814
flat angles P-C4'-P energy: -37.519
tors. eta vs tors. theta energy: -95.556
Dist. restrs. and SS energy: 4.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -1101.349745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.349745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.279158 (E_RNA)
where:
Base-Base interactions energy: -796.204
where: short stacking energy: -330.128
Base-Backbone interact. energy: -1.609
local terms energy: -306.465852
where:
bonds (distance) C4'-P energy: -58.977
bonds (distance) P-C4' energy: -57.773
flat angles C4'-P-C4' energy: -65.399
flat angles P-C4'-P energy: -42.029
tors. eta vs tors. theta energy: -82.288
Dist. restrs. and SS energy: 2.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -1069.700768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.700768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.117726 (E_RNA)
where:
Base-Base interactions energy: -767.239
where: short stacking energy: -309.153
Base-Backbone interact. energy: -0.609
local terms energy: -307.269758
where:
bonds (distance) C4'-P energy: -52.369
bonds (distance) P-C4' energy: -61.026
flat angles C4'-P-C4' energy: -66.291
flat angles P-C4'-P energy: -41.752
tors. eta vs tors. theta energy: -85.831
Dist. restrs. and SS energy: 5.417 (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: 41
Temperature: 1.200000
Total energy: -1043.210487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.210487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.882684 (E_RNA)
where:
Base-Base interactions energy: -767.351
where: short stacking energy: -320.007
Base-Backbone interact. energy: -0.832
local terms energy: -279.699491
where:
bonds (distance) C4'-P energy: -46.819
bonds (distance) P-C4' energy: -50.230
flat angles C4'-P-C4' energy: -60.624
flat angles P-C4'-P energy: -35.701
tors. eta vs tors. theta energy: -86.326
Dist. restrs. and SS energy: 4.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -1012.742119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.742119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.005655 (E_RNA)
where:
Base-Base interactions energy: -758.126
where: short stacking energy: -319.169
Base-Backbone interact. energy: -0.870
local terms energy: -266.009789
where:
bonds (distance) C4'-P energy: -34.748
bonds (distance) P-C4' energy: -47.670
flat angles C4'-P-C4' energy: -53.262
flat angles P-C4'-P energy: -40.983
tors. eta vs tors. theta energy: -89.347
Dist. restrs. and SS energy: 12.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -973.141222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.141222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.415042 (E_RNA)
where:
Base-Base interactions energy: -722.114
where: short stacking energy: -290.256
Base-Backbone interact. energy: 0.993
local terms energy: -259.293711
where:
bonds (distance) C4'-P energy: -35.804
bonds (distance) P-C4' energy: -38.611
flat angles C4'-P-C4' energy: -61.436
flat angles P-C4'-P energy: -37.430
tors. eta vs tors. theta energy: -86.013
Dist. restrs. and SS energy: 7.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -886.523900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.523900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.936978 (E_RNA)
where:
Base-Base interactions energy: -627.670
where: short stacking energy: -254.847
Base-Backbone interact. energy: -1.160
local terms energy: -274.107196
where:
bonds (distance) C4'-P energy: -51.522
bonds (distance) P-C4' energy: -50.114
flat angles C4'-P-C4' energy: -55.614
flat angles P-C4'-P energy: -37.437
tors. eta vs tors. theta energy: -79.420
Dist. restrs. and SS energy: 16.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1259.593459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.593459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.487084 (E_RNA)
where:
Base-Base interactions energy: -896.227
where: short stacking energy: -391.410
Base-Backbone interact. energy: -0.819
local terms energy: -363.441150
where:
bonds (distance) C4'-P energy: -62.166
bonds (distance) P-C4' energy: -62.122
flat angles C4'-P-C4' energy: -71.344
flat angles P-C4'-P energy: -51.490
tors. eta vs tors. theta energy: -116.319
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -1177.639782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.639782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.659267 (E_RNA)
where:
Base-Base interactions energy: -833.391
where: short stacking energy: -350.858
Base-Backbone interact. energy: -0.594
local terms energy: -344.674235
where:
bonds (distance) C4'-P energy: -63.745
bonds (distance) P-C4' energy: -62.277
flat angles C4'-P-C4' energy: -67.773
flat angles P-C4'-P energy: -49.638
tors. eta vs tors. theta energy: -101.242
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: 3
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -1149.975787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.975787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.551971 (E_RNA)
where:
Base-Base interactions energy: -824.898
where: short stacking energy: -342.316
Base-Backbone interact. energy: -1.542
local terms energy: -333.112089
where:
bonds (distance) C4'-P energy: -58.817
bonds (distance) P-C4' energy: -65.435
flat angles C4'-P-C4' energy: -70.561
flat angles P-C4'-P energy: -45.164
tors. eta vs tors. theta energy: -93.135
Dist. restrs. and SS energy: 9.576 (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: 4
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -1123.711110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.711110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.110925 (E_RNA)
where:
Base-Base interactions energy: -814.517
where: short stacking energy: -329.434
Base-Backbone interact. energy: 0.385
local terms energy: -315.979298
where:
bonds (distance) C4'-P energy: -54.663
bonds (distance) P-C4' energy: -59.089
flat angles C4'-P-C4' energy: -66.294
flat angles P-C4'-P energy: -42.948
tors. eta vs tors. theta energy: -92.985
Dist. restrs. and SS energy: 6.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -1083.954156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.954156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.501171 (E_RNA)
where:
Base-Base interactions energy: -797.074
where: short stacking energy: -320.981
Base-Backbone interact. energy: -1.775
local terms energy: -287.652466
where:
bonds (distance) C4'-P energy: -42.144
bonds (distance) P-C4' energy: -52.330
flat angles C4'-P-C4' energy: -61.482
flat angles P-C4'-P energy: -45.644
tors. eta vs tors. theta energy: -86.052
Dist. restrs. and SS energy: 2.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -1061.678769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.678769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.292543 (E_RNA)
where:
Base-Base interactions energy: -772.526
where: short stacking energy: -311.730
Base-Backbone interact. energy: 2.069
local terms energy: -293.835736
where:
bonds (distance) C4'-P energy: -48.397
bonds (distance) P-C4' energy: -55.410
flat angles C4'-P-C4' energy: -62.617
flat angles P-C4'-P energy: -42.277
tors. eta vs tors. theta energy: -85.134
Dist. restrs. and SS energy: 2.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -1063.247245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.247245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.328275 (E_RNA)
where:
Base-Base interactions energy: -783.693
where: short stacking energy: -328.141
Base-Backbone interact. energy: -0.821
local terms energy: -284.814268
where:
bonds (distance) C4'-P energy: -47.711
bonds (distance) P-C4' energy: -58.259
flat angles C4'-P-C4' energy: -58.375
flat angles P-C4'-P energy: -30.879
tors. eta vs tors. theta energy: -89.590
Dist. restrs. and SS energy: 6.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -994.622257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.622257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.326024 (E_RNA)
where:
Base-Base interactions energy: -712.660
where: short stacking energy: -294.138
Base-Backbone interact. energy: 0.788
local terms energy: -293.453888
where:
bonds (distance) C4'-P energy: -52.239
bonds (distance) P-C4' energy: -52.173
flat angles C4'-P-C4' energy: -64.536
flat angles P-C4'-P energy: -36.317
tors. eta vs tors. theta energy: -88.189
Dist. restrs. and SS energy: 10.704 (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: 42
Temperature: 1.300000
Total energy: -997.158610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.158610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.491915 (E_RNA)
where:
Base-Base interactions energy: -719.712
where: short stacking energy: -298.394
Base-Backbone interact. energy: -0.049
local terms energy: -283.730528
where:
bonds (distance) C4'-P energy: -50.870
bonds (distance) P-C4' energy: -53.829
flat angles C4'-P-C4' energy: -58.156
flat angles P-C4'-P energy: -34.059
tors. eta vs tors. theta energy: -86.817
Dist. restrs. and SS energy: 6.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -906.838750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.838750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.549729 (E_RNA)
where:
Base-Base interactions energy: -643.021
where: short stacking energy: -264.473
Base-Backbone interact. energy: -0.388
local terms energy: -276.141309
where:
bonds (distance) C4'-P energy: -47.774
bonds (distance) P-C4' energy: -54.739
flat angles C4'-P-C4' energy: -58.658
flat angles P-C4'-P energy: -38.134
tors. eta vs tors. theta energy: -76.837
Dist. restrs. and SS energy: 12.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1260.246230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.246230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.480232 (E_RNA)
where:
Base-Base interactions energy: -899.938
where: short stacking energy: -380.228
Base-Backbone interact. energy: -1.292
local terms energy: -360.250278
where:
bonds (distance) C4'-P energy: -53.383
bonds (distance) P-C4' energy: -65.800
flat angles C4'-P-C4' energy: -73.390
flat angles P-C4'-P energy: -55.424
tors. eta vs tors. theta energy: -112.253
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: 2, replica: 6
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1191.274993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.274993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.736937 (E_RNA)
where:
Base-Base interactions energy: -858.703
where: short stacking energy: -366.202
Base-Backbone interact. energy: 0.431
local terms energy: -334.465711
where:
bonds (distance) C4'-P energy: -52.141
bonds (distance) P-C4' energy: -55.688
flat angles C4'-P-C4' energy: -69.376
flat angles P-C4'-P energy: -51.405
tors. eta vs tors. theta energy: -105.856
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -1147.760385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.760385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.605151 (E_RNA)
where:
Base-Base interactions energy: -838.423
where: short stacking energy: -348.080
Base-Backbone interact. energy: -0.830
local terms energy: -317.352163
where:
bonds (distance) C4'-P energy: -52.693
bonds (distance) P-C4' energy: -56.359
flat angles C4'-P-C4' energy: -67.788
flat angles P-C4'-P energy: -39.037
tors. eta vs tors. theta energy: -101.475
Dist. restrs. and SS energy: 8.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -1131.053795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.053795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.443732 (E_RNA)
where:
Base-Base interactions energy: -826.494
where: short stacking energy: -326.459
Base-Backbone interact. energy: -1.462
local terms energy: -307.487552
where:
bonds (distance) C4'-P energy: -57.128
bonds (distance) P-C4' energy: -57.047
flat angles C4'-P-C4' energy: -63.436
flat angles P-C4'-P energy: -44.175
tors. eta vs tors. theta energy: -85.701
Dist. restrs. and SS energy: 4.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -1086.965496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.965496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.449848 (E_RNA)
where:
Base-Base interactions energy: -787.047
where: short stacking energy: -335.144
Base-Backbone interact. energy: 0.677
local terms energy: -305.079327
where:
bonds (distance) C4'-P energy: -45.408
bonds (distance) P-C4' energy: -53.175
flat angles C4'-P-C4' energy: -69.478
flat angles P-C4'-P energy: -43.292
tors. eta vs tors. theta energy: -93.726
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: 6, replica: 7
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -1079.103938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.103938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.958930 (E_RNA)
where:
Base-Base interactions energy: -789.116
where: short stacking energy: -318.865
Base-Backbone interact. energy: -0.814
local terms energy: -293.028687
where:
bonds (distance) C4'-P energy: -44.558
bonds (distance) P-C4' energy: -50.497
flat angles C4'-P-C4' energy: -65.323
flat angles P-C4'-P energy: -44.540
tors. eta vs tors. theta energy: -88.110
Dist. restrs. and SS energy: 3.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -1074.500988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.500988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.805274 (E_RNA)
where:
Base-Base interactions energy: -783.713
where: short stacking energy: -324.424
Base-Backbone interact. energy: -0.910
local terms energy: -291.181599
where:
bonds (distance) C4'-P energy: -48.794
bonds (distance) P-C4' energy: -55.526
flat angles C4'-P-C4' energy: -65.659
flat angles P-C4'-P energy: -35.333
tors. eta vs tors. theta energy: -85.869
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: 8, replica: 10
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -980.642326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.642326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.317471 (E_RNA)
where:
Base-Base interactions energy: -712.911
where: short stacking energy: -288.160
Base-Backbone interact. energy: 0.618
local terms energy: -277.024355
where:
bonds (distance) C4'-P energy: -48.795
bonds (distance) P-C4' energy: -40.758
flat angles C4'-P-C4' energy: -64.765
flat angles P-C4'-P energy: -39.593
tors. eta vs tors. theta energy: -83.113
Dist. restrs. and SS energy: 8.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -980.639904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.639904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.690089 (E_RNA)
where:
Base-Base interactions energy: -697.126
where: short stacking energy: -296.061
Base-Backbone interact. energy: -1.729
local terms energy: -286.834654
where:
bonds (distance) C4'-P energy: -40.777
bonds (distance) P-C4' energy: -58.279
flat angles C4'-P-C4' energy: -64.289
flat angles P-C4'-P energy: -36.595
tors. eta vs tors. theta energy: -86.894
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: 10, replica: 9
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -897.991066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.991066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.545849 (E_RNA)
where:
Base-Base interactions energy: -641.988
where: short stacking energy: -271.239
Base-Backbone interact. energy: -1.030
local terms energy: -264.528381
where:
bonds (distance) C4'-P energy: -46.812
bonds (distance) P-C4' energy: -48.707
flat angles C4'-P-C4' energy: -60.453
flat angles P-C4'-P energy: -29.391
tors. eta vs tors. theta energy: -79.166
Dist. restrs. and SS energy: 9.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1255.141640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.141640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.568172 (E_RNA)
where:
Base-Base interactions energy: -897.928
where: short stacking energy: -372.138
Base-Backbone interact. energy: -0.824
local terms energy: -356.815792
where:
bonds (distance) C4'-P energy: -65.952
bonds (distance) P-C4' energy: -57.019
flat angles C4'-P-C4' energy: -71.456
flat angles P-C4'-P energy: -51.495
tors. eta vs tors. theta energy: -110.894
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: 6
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1188.508379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.508379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.129575 (E_RNA)
where:
Base-Base interactions energy: -846.413
where: short stacking energy: -346.986
Base-Backbone interact. energy: -0.707
local terms energy: -343.009746
where:
bonds (distance) C4'-P energy: -63.677
bonds (distance) P-C4' energy: -66.748
flat angles C4'-P-C4' energy: -68.190
flat angles P-C4'-P energy: -49.005
tors. eta vs tors. theta energy: -95.391
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: 3, replica: 4
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -1158.813321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.813321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.786433 (E_RNA)
where:
Base-Base interactions energy: -838.709
where: short stacking energy: -343.677
Base-Backbone interact. energy: -1.097
local terms energy: -323.980462
where:
bonds (distance) C4'-P energy: -57.372
bonds (distance) P-C4' energy: -62.479
flat angles C4'-P-C4' energy: -65.440
flat angles P-C4'-P energy: -45.210
tors. eta vs tors. theta energy: -93.480
Dist. restrs. and SS energy: 4.973 (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: 3
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -1161.310320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.310320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.252850 (E_RNA)
where:
Base-Base interactions energy: -843.324
where: short stacking energy: -351.621
Base-Backbone interact. energy: -0.424
local terms energy: -323.504039
where:
bonds (distance) C4'-P energy: -68.178
bonds (distance) P-C4' energy: -51.081
flat angles C4'-P-C4' energy: -66.273
flat angles P-C4'-P energy: -37.937
tors. eta vs tors. theta energy: -100.034
Dist. restrs. and SS energy: 5.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -1101.847736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.847736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.673358 (E_RNA)
where:
Base-Base interactions energy: -803.333
where: short stacking energy: -313.466
Base-Backbone interact. energy: -0.815
local terms energy: -299.524785
where:
bonds (distance) C4'-P energy: -59.719
bonds (distance) P-C4' energy: -51.019
flat angles C4'-P-C4' energy: -58.716
flat angles P-C4'-P energy: -50.921
tors. eta vs tors. theta energy: -79.149
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -1060.760371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.760371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.501938 (E_RNA)
where:
Base-Base interactions energy: -743.446
where: short stacking energy: -321.577
Base-Backbone interact. energy: -0.907
local terms energy: -321.148841
where:
bonds (distance) C4'-P energy: -48.180
bonds (distance) P-C4' energy: -63.345
flat angles C4'-P-C4' energy: -72.154
flat angles P-C4'-P energy: -41.753
tors. eta vs tors. theta energy: -95.716
Dist. restrs. and SS energy: 4.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -1056.928437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.928437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.621665 (E_RNA)
where:
Base-Base interactions energy: -771.417
where: short stacking energy: -322.935
Base-Backbone interact. energy: -1.305
local terms energy: -286.900316
where:
bonds (distance) C4'-P energy: -31.688
bonds (distance) P-C4' energy: -56.249
flat angles C4'-P-C4' energy: -61.852
flat angles P-C4'-P energy: -44.736
tors. eta vs tors. theta energy: -92.375
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: 8, replica: 10
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -961.067052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.067052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.918474 (E_RNA)
where:
Base-Base interactions energy: -706.593
where: short stacking energy: -293.992
Base-Backbone interact. energy: -2.896
local terms energy: -257.429594
where:
bonds (distance) C4'-P energy: -45.880
bonds (distance) P-C4' energy: -46.262
flat angles C4'-P-C4' energy: -50.247
flat angles P-C4'-P energy: -36.647
tors. eta vs tors. theta energy: -78.393
Dist. restrs. and SS energy: 5.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -965.685886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.685886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.399278 (E_RNA)
where:
Base-Base interactions energy: -689.653
where: short stacking energy: -287.029
Base-Backbone interact. energy: 0.201
local terms energy: -279.947402
where:
bonds (distance) C4'-P energy: -53.149
bonds (distance) P-C4' energy: -44.450
flat angles C4'-P-C4' energy: -61.355
flat angles P-C4'-P energy: -43.231
tors. eta vs tors. theta energy: -77.762
Dist. restrs. and SS energy: 3.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -892.177002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.177002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.451802 (E_RNA)
where:
Base-Base interactions energy: -644.407
where: short stacking energy: -264.201
Base-Backbone interact. energy: -0.368
local terms energy: -253.676813
where:
bonds (distance) C4'-P energy: -56.114
bonds (distance) P-C4' energy: -40.507
flat angles C4'-P-C4' energy: -45.601
flat angles P-C4'-P energy: -30.334
tors. eta vs tors. theta energy: -81.120
Dist. restrs. and SS energy: 6.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1257.823725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.823725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.929138 (E_RNA)
where:
Base-Base interactions energy: -898.816
where: short stacking energy: -386.892
Base-Backbone interact. energy: -0.920
local terms energy: -359.192554
where:
bonds (distance) C4'-P energy: -60.277
bonds (distance) P-C4' energy: -65.482
flat angles C4'-P-C4' energy: -70.936
flat angles P-C4'-P energy: -53.183
tors. eta vs tors. theta energy: -109.315
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: 2, replica: 6
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1168.784442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.784442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.490735 (E_RNA)
where:
Base-Base interactions energy: -835.051
where: short stacking energy: -352.695
Base-Backbone interact. energy: -0.918
local terms energy: -334.521487
where:
bonds (distance) C4'-P energy: -55.334
bonds (distance) P-C4' energy: -60.779
flat angles C4'-P-C4' energy: -70.553
flat angles P-C4'-P energy: -50.118
tors. eta vs tors. theta energy: -97.738
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: 3, replica: 4
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -1123.933895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.933895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.026707 (E_RNA)
where:
Base-Base interactions energy: -824.279
where: short stacking energy: -347.751
Base-Backbone interact. energy: -0.861
local terms energy: -303.887275
where:
bonds (distance) C4'-P energy: -52.487
bonds (distance) P-C4' energy: -50.703
flat angles C4'-P-C4' energy: -67.163
flat angles P-C4'-P energy: -45.876
tors. eta vs tors. theta energy: -87.659
Dist. restrs. and SS energy: 5.093 (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: 45
Temperature: 1.050000
Total energy: -1125.468607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.468607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.329321 (E_RNA)
where:
Base-Base interactions energy: -815.665
where: short stacking energy: -333.582
Base-Backbone interact. energy: -0.730
local terms energy: -309.934100
where:
bonds (distance) C4'-P energy: -53.517
bonds (distance) P-C4' energy: -52.871
flat angles C4'-P-C4' energy: -66.154
flat angles P-C4'-P energy: -53.873
tors. eta vs tors. theta energy: -83.520
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: 3
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -1096.444732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.444732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.890987 (E_RNA)
where:
Base-Base interactions energy: -788.092
where: short stacking energy: -315.812
Base-Backbone interact. energy: -1.540
local terms energy: -309.259067
where:
bonds (distance) C4'-P energy: -54.338
bonds (distance) P-C4' energy: -59.072
flat angles C4'-P-C4' energy: -66.191
flat angles P-C4'-P energy: -34.584
tors. eta vs tors. theta energy: -95.075
Dist. restrs. and SS energy: 2.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -1062.104609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.104609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.924825 (E_RNA)
where:
Base-Base interactions energy: -770.869
where: short stacking energy: -313.384
Base-Backbone interact. energy: 1.020
local terms energy: -293.076243
where:
bonds (distance) C4'-P energy: -49.401
bonds (distance) P-C4' energy: -54.445
flat angles C4'-P-C4' energy: -71.492
flat angles P-C4'-P energy: -33.097
tors. eta vs tors. theta energy: -84.641
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -1038.487746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.487746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.747422 (E_RNA)
where:
Base-Base interactions energy: -742.084
where: short stacking energy: -321.849
Base-Backbone interact. energy: -0.388
local terms energy: -307.275398
where:
bonds (distance) C4'-P energy: -51.457
bonds (distance) P-C4' energy: -52.394
flat angles C4'-P-C4' energy: -69.068
flat angles P-C4'-P energy: -44.171
tors. eta vs tors. theta energy: -90.185
Dist. restrs. and SS energy: 11.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -964.142871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.142871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.018268 (E_RNA)
where:
Base-Base interactions energy: -706.717
where: short stacking energy: -289.540
Base-Backbone interact. energy: -0.055
local terms energy: -269.245715
where:
bonds (distance) C4'-P energy: -35.318
bonds (distance) P-C4' energy: -59.015
flat angles C4'-P-C4' energy: -64.114
flat angles P-C4'-P energy: -39.960
tors. eta vs tors. theta energy: -70.839
Dist. restrs. and SS energy: 11.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -964.479908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.479908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.299352 (E_RNA)
where:
Base-Base interactions energy: -709.330
where: short stacking energy: -298.833
Base-Backbone interact. energy: -0.769
local terms energy: -260.199537
where:
bonds (distance) C4'-P energy: -42.999
bonds (distance) P-C4' energy: -57.310
flat angles C4'-P-C4' energy: -59.844
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -79.006
Dist. restrs. and SS energy: 5.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -864.191508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.191508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.964230 (E_RNA)
where:
Base-Base interactions energy: -632.191
where: short stacking energy: -262.163
Base-Backbone interact. energy: -1.955
local terms energy: -250.818372
where:
bonds (distance) C4'-P energy: -42.230
bonds (distance) P-C4' energy: -55.579
flat angles C4'-P-C4' energy: -41.107
flat angles P-C4'-P energy: -41.971
tors. eta vs tors. theta energy: -69.931
Dist. restrs. and SS energy: 20.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -1257.511391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.511391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.729011 (E_RNA)
where:
Base-Base interactions energy: -895.354
where: short stacking energy: -382.560
Base-Backbone interact. energy: -0.780
local terms energy: -362.594816
where:
bonds (distance) C4'-P energy: -57.546
bonds (distance) P-C4' energy: -66.851
flat angles C4'-P-C4' energy: -76.650
flat angles P-C4'-P energy: -47.544
tors. eta vs tors. theta energy: -114.003
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: 2, replica: 6
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -1175.934666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.934666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.727864 (E_RNA)
where:
Base-Base interactions energy: -829.741
where: short stacking energy: -363.828
Base-Backbone interact. energy: -0.624
local terms energy: -348.362297
where:
bonds (distance) C4'-P energy: -62.398
bonds (distance) P-C4' energy: -65.074
flat angles C4'-P-C4' energy: -64.912
flat angles P-C4'-P energy: -53.830
tors. eta vs tors. theta energy: -102.148
Dist. restrs. and SS energy: 2.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -1165.372919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.372919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.127493 (E_RNA)
where:
Base-Base interactions energy: -838.950
where: short stacking energy: -350.066
Base-Backbone interact. energy: -0.438
local terms energy: -329.738548
where:
bonds (distance) C4'-P energy: -50.883
bonds (distance) P-C4' energy: -62.434
flat angles C4'-P-C4' energy: -69.091
flat angles P-C4'-P energy: -49.269
tors. eta vs tors. theta energy: -98.062
Dist. restrs. and SS energy: 3.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -1132.862311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.862311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.895192 (E_RNA)
where:
Base-Base interactions energy: -813.074
where: short stacking energy: -331.666
Base-Backbone interact. energy: -0.801
local terms energy: -321.019510
where:
bonds (distance) C4'-P energy: -51.639
bonds (distance) P-C4' energy: -54.749
flat angles C4'-P-C4' energy: -69.719
flat angles P-C4'-P energy: -49.527
tors. eta vs tors. theta energy: -95.386
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: 5, replica: 3
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -1087.645390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.645390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.938251 (E_RNA)
where:
Base-Base interactions energy: -786.090
where: short stacking energy: -331.679
Base-Backbone interact. energy: -1.683
local terms energy: -304.164942
where:
bonds (distance) C4'-P energy: -46.530
bonds (distance) P-C4' energy: -49.750
flat angles C4'-P-C4' energy: -70.617
flat angles P-C4'-P energy: -39.375
tors. eta vs tors. theta energy: -97.894
Dist. restrs. and SS energy: 4.293 (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: 46
Temperature: 1.150000
Total energy: -1064.552737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.552737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.520635 (E_RNA)
where:
Base-Base interactions energy: -771.605
where: short stacking energy: -319.943
Base-Backbone interact. energy: -0.812
local terms energy: -296.103805
where:
bonds (distance) C4'-P energy: -43.566
bonds (distance) P-C4' energy: -59.405
flat angles C4'-P-C4' energy: -67.083
flat angles P-C4'-P energy: -34.135
tors. eta vs tors. theta energy: -91.915
Dist. restrs. and SS energy: 3.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -1023.276560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.276560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.744244 (E_RNA)
where:
Base-Base interactions energy: -719.794
where: short stacking energy: -302.500
Base-Backbone interact. energy: -0.603
local terms energy: -308.347339
where:
bonds (distance) C4'-P energy: -49.502
bonds (distance) P-C4' energy: -53.075
flat angles C4'-P-C4' energy: -70.436
flat angles P-C4'-P energy: -47.846
tors. eta vs tors. theta energy: -87.488
Dist. restrs. and SS energy: 5.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -980.188025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.188025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.448462 (E_RNA)
where:
Base-Base interactions energy: -707.012
where: short stacking energy: -297.755
Base-Backbone interact. energy: -0.107
local terms energy: -279.329588
where:
bonds (distance) C4'-P energy: -52.619
bonds (distance) P-C4' energy: -49.234
flat angles C4'-P-C4' energy: -57.256
flat angles P-C4'-P energy: -28.956
tors. eta vs tors. theta energy: -91.265
Dist. restrs. and SS energy: 6.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -990.983829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.983829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.461586 (E_RNA)
where:
Base-Base interactions energy: -713.856
where: short stacking energy: -291.754
Base-Backbone interact. energy: -1.149
local terms energy: -281.456610
where:
bonds (distance) C4'-P energy: -36.898
bonds (distance) P-C4' energy: -56.386
flat angles C4'-P-C4' energy: -63.036
flat angles P-C4'-P energy: -41.276
tors. eta vs tors. theta energy: -83.861
Dist. restrs. and SS energy: 5.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -910.023721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.023721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.193378 (E_RNA)
where:
Base-Base interactions energy: -668.408
where: short stacking energy: -288.253
Base-Backbone interact. energy: -1.990
local terms energy: -247.794971
where:
bonds (distance) C4'-P energy: -33.622
bonds (distance) P-C4' energy: -41.288
flat angles C4'-P-C4' energy: -47.310
flat angles P-C4'-P energy: -41.812
tors. eta vs tors. theta energy: -83.763
Dist. restrs. and SS energy: 8.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1276.529232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.529232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.193303 (E_RNA)
where:
Base-Base interactions energy: -917.763
where: short stacking energy: -393.046
Base-Backbone interact. energy: -0.379
local terms energy: -359.051606
where:
bonds (distance) C4'-P energy: -53.036
bonds (distance) P-C4' energy: -62.565
flat angles C4'-P-C4' energy: -74.045
flat angles P-C4'-P energy: -58.776
tors. eta vs tors. theta energy: -110.630
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1197.057822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.057822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.486829 (E_RNA)
where:
Base-Base interactions energy: -844.976
where: short stacking energy: -346.097
Base-Backbone interact. energy: -1.836
local terms energy: -353.674847
where:
bonds (distance) C4'-P energy: -61.945
bonds (distance) P-C4' energy: -64.588
flat angles C4'-P-C4' energy: -73.871
flat angles P-C4'-P energy: -53.399
tors. eta vs tors. theta energy: -99.872
Dist. restrs. and SS energy: 3.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -1148.593392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.593392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.125345 (E_RNA)
where:
Base-Base interactions energy: -816.999
where: short stacking energy: -356.420
Base-Backbone interact. energy: -0.859
local terms energy: -333.267367
where:
bonds (distance) C4'-P energy: -63.716
bonds (distance) P-C4' energy: -61.222
flat angles C4'-P-C4' energy: -63.767
flat angles P-C4'-P energy: -44.275
tors. eta vs tors. theta energy: -100.287
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: 4, replica: 8
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -1144.143146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.143146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.848067 (E_RNA)
where:
Base-Base interactions energy: -835.843
where: short stacking energy: -332.443
Base-Backbone interact. energy: 0.215
local terms energy: -309.220705
where:
bonds (distance) C4'-P energy: -51.515
bonds (distance) P-C4' energy: -52.503
flat angles C4'-P-C4' energy: -70.351
flat angles P-C4'-P energy: -52.690
tors. eta vs tors. theta energy: -82.163
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -1082.184907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.184907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.287614 (E_RNA)
where:
Base-Base interactions energy: -785.068
where: short stacking energy: -327.014
Base-Backbone interact. energy: -1.003
local terms energy: -301.216619
where:
bonds (distance) C4'-P energy: -53.003
bonds (distance) P-C4' energy: -54.648
flat angles C4'-P-C4' energy: -58.473
flat angles P-C4'-P energy: -45.150
tors. eta vs tors. theta energy: -89.943
Dist. restrs. and SS energy: 5.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -1077.691496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.691496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.074276 (E_RNA)
where:
Base-Base interactions energy: -781.879
where: short stacking energy: -321.978
Base-Backbone interact. energy: -0.498
local terms energy: -297.697040
where:
bonds (distance) C4'-P energy: -56.642
bonds (distance) P-C4' energy: -54.023
flat angles C4'-P-C4' energy: -59.271
flat angles P-C4'-P energy: -38.370
tors. eta vs tors. theta energy: -89.391
Dist. restrs. and SS energy: 2.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -1003.800489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.800489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.435115 (E_RNA)
where:
Base-Base interactions energy: -718.257
where: short stacking energy: -291.686
Base-Backbone interact. energy: -0.957
local terms energy: -289.221184
where:
bonds (distance) C4'-P energy: -53.244
bonds (distance) P-C4' energy: -49.661
flat angles C4'-P-C4' energy: -59.418
flat angles P-C4'-P energy: -43.001
tors. eta vs tors. theta energy: -83.897
Dist. restrs. and SS energy: 4.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -1004.196349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.196349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.616952 (E_RNA)
where:
Base-Base interactions energy: -730.092
where: short stacking energy: -292.987
Base-Backbone interact. energy: -0.194
local terms energy: -277.331194
where:
bonds (distance) C4'-P energy: -49.391
bonds (distance) P-C4' energy: -44.458
flat angles C4'-P-C4' energy: -64.408
flat angles P-C4'-P energy: -37.994
tors. eta vs tors. theta energy: -81.081
Dist. restrs. and SS energy: 3.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -983.004180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.004180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.350805 (E_RNA)
where:
Base-Base interactions energy: -725.766
where: short stacking energy: -293.647
Base-Backbone interact. energy: -1.638
local terms energy: -265.947037
where:
bonds (distance) C4'-P energy: -39.817
bonds (distance) P-C4' energy: -46.192
flat angles C4'-P-C4' energy: -57.622
flat angles P-C4'-P energy: -39.923
tors. eta vs tors. theta energy: -82.394
Dist. restrs. and SS energy: 10.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -897.967942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.967942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.651467 (E_RNA)
where:
Base-Base interactions energy: -652.192
where: short stacking energy: -266.448
Base-Backbone interact. energy: -1.117
local terms energy: -256.341889
where:
bonds (distance) C4'-P energy: -46.117
bonds (distance) P-C4' energy: -44.210
flat angles C4'-P-C4' energy: -57.726
flat angles P-C4'-P energy: -41.201
tors. eta vs tors. theta energy: -67.087
Dist. restrs. and SS energy: 11.684 (S_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: 48
Temperature: 0.900000
Total energy: -1253.598254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.598254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.685757 (E_RNA)
where:
Base-Base interactions energy: -897.389
where: short stacking energy: -385.182
Base-Backbone interact. energy: -1.495
local terms energy: -355.802012
where:
bonds (distance) C4'-P energy: -59.251
bonds (distance) P-C4' energy: -58.014
flat angles C4'-P-C4' energy: -73.348
flat angles P-C4'-P energy: -54.985
tors. eta vs tors. theta energy: -110.203
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: 2, replica: 4
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1169.788733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.788733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.678744 (E_RNA)
where:
Base-Base interactions energy: -831.203
where: short stacking energy: -349.742
Base-Backbone interact. energy: -1.607
local terms energy: -341.869492
where:
bonds (distance) C4'-P energy: -56.703
bonds (distance) P-C4' energy: -63.836
flat angles C4'-P-C4' energy: -73.878
flat angles P-C4'-P energy: -49.828
tors. eta vs tors. theta energy: -97.625
Dist. restrs. and SS energy: 4.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -1141.379091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.379091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.633356 (E_RNA)
where:
Base-Base interactions energy: -824.871
where: short stacking energy: -334.777
Base-Backbone interact. energy: -0.586
local terms energy: -317.175987
where:
bonds (distance) C4'-P energy: -65.086
bonds (distance) P-C4' energy: -55.235
flat angles C4'-P-C4' energy: -62.226
flat angles P-C4'-P energy: -39.843
tors. eta vs tors. theta energy: -94.786
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: 6
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -1131.101002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.101002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.630634 (E_RNA)
where:
Base-Base interactions energy: -821.661
where: short stacking energy: -338.055
Base-Backbone interact. energy: -1.133
local terms energy: -309.836596
where:
bonds (distance) C4'-P energy: -44.833
bonds (distance) P-C4' energy: -51.306
flat angles C4'-P-C4' energy: -67.074
flat angles P-C4'-P energy: -49.107
tors. eta vs tors. theta energy: -97.517
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -1087.613155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.956009 (E_RNA)
where:
Base-Base interactions energy: -772.234
where: short stacking energy: -312.414
Base-Backbone interact. energy: -0.839
local terms energy: -316.883581
where:
bonds (distance) C4'-P energy: -55.374
bonds (distance) P-C4' energy: -58.454
flat angles C4'-P-C4' energy: -67.087
flat angles P-C4'-P energy: -44.203
tors. eta vs tors. theta energy: -91.766
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: 6, replica: 5
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -1068.061166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.061166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.487010 (E_RNA)
where:
Base-Base interactions energy: -765.765
where: short stacking energy: -327.760
Base-Backbone interact. energy: 0.246
local terms energy: -304.968739
where:
bonds (distance) C4'-P energy: -57.457
bonds (distance) P-C4' energy: -46.978
flat angles C4'-P-C4' energy: -63.456
flat angles P-C4'-P energy: -51.582
tors. eta vs tors. theta energy: -85.496
Dist. restrs. and SS energy: 2.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -1020.286521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.286521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.797676 (E_RNA)
where:
Base-Base interactions energy: -740.084
where: short stacking energy: -313.233
Base-Backbone interact. energy: -0.520
local terms energy: -285.194177
where:
bonds (distance) C4'-P energy: -54.176
bonds (distance) P-C4' energy: -45.969
flat angles C4'-P-C4' energy: -61.622
flat angles P-C4'-P energy: -38.792
tors. eta vs tors. theta energy: -84.634
Dist. restrs. and SS energy: 5.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -1016.604479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.604479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.114525 (E_RNA)
where:
Base-Base interactions energy: -735.262
where: short stacking energy: -303.093
Base-Backbone interact. energy: -2.184
local terms energy: -282.667868
where:
bonds (distance) C4'-P energy: -61.892
bonds (distance) P-C4' energy: -57.640
flat angles C4'-P-C4' energy: -50.888
flat angles P-C4'-P energy: -31.296
tors. eta vs tors. theta energy: -80.951
Dist. restrs. and SS energy: 3.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -993.750440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.750440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.387477 (E_RNA)
where:
Base-Base interactions energy: -741.290
where: short stacking energy: -315.105
Base-Backbone interact. energy: -0.302
local terms energy: -259.795346
where:
bonds (distance) C4'-P energy: -41.743
bonds (distance) P-C4' energy: -41.262
flat angles C4'-P-C4' energy: -53.617
flat angles P-C4'-P energy: -39.383
tors. eta vs tors. theta energy: -83.792
Dist. restrs. and SS energy: 7.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -910.569627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.569627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.575705 (E_RNA)
where:
Base-Base interactions energy: -669.668
where: short stacking energy: -260.859
Base-Backbone interact. energy: -2.852
local terms energy: -243.055996
where:
bonds (distance) C4'-P energy: -38.260
bonds (distance) P-C4' energy: -41.479
flat angles C4'-P-C4' energy: -59.858
flat angles P-C4'-P energy: -33.436
tors. eta vs tors. theta energy: -70.023
Dist. restrs. and SS energy: 5.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1250.108186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.108186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.105118 (E_RNA)
where:
Base-Base interactions energy: -896.917
where: short stacking energy: -386.184
Base-Backbone interact. energy: -1.358
local terms energy: -352.829837
where:
bonds (distance) C4'-P energy: -56.015
bonds (distance) P-C4' energy: -61.604
flat angles C4'-P-C4' energy: -67.088
flat angles P-C4'-P energy: -56.506
tors. eta vs tors. theta energy: -111.617
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: 2, replica: 8
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1166.877354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.877354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.200962 (E_RNA)
where:
Base-Base interactions energy: -853.205
where: short stacking energy: -347.819
Base-Backbone interact. energy: 4.395
local terms energy: -319.390803
where:
bonds (distance) C4'-P energy: -57.195
bonds (distance) P-C4' energy: -48.643
flat angles C4'-P-C4' energy: -69.687
flat angles P-C4'-P energy: -48.929
tors. eta vs tors. theta energy: -94.937
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: 3, replica: 4
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -1154.864859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.864859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.598145 (E_RNA)
where:
Base-Base interactions energy: -838.059
where: short stacking energy: -336.236
Base-Backbone interact. energy: -1.446
local terms energy: -319.093324
where:
bonds (distance) C4'-P energy: -55.540
bonds (distance) P-C4' energy: -61.188
flat angles C4'-P-C4' energy: -57.990
flat angles P-C4'-P energy: -48.268
tors. eta vs tors. theta energy: -96.106
Dist. restrs. and SS energy: 3.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -1114.929718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.929718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.574687 (E_RNA)
where:
Base-Base interactions energy: -805.437
where: short stacking energy: -330.047
Base-Backbone interact. energy: -1.378
local terms energy: -310.759865
where:
bonds (distance) C4'-P energy: -45.545
bonds (distance) P-C4' energy: -55.033
flat angles C4'-P-C4' energy: -70.051
flat angles P-C4'-P energy: -42.946
tors. eta vs tors. theta energy: -97.184
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: 5, replica: 6
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -1138.786743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.786743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.706497 (E_RNA)
where:
Base-Base interactions energy: -814.371
where: short stacking energy: -353.109
Base-Backbone interact. energy: -1.056
local terms energy: -325.278678
where:
bonds (distance) C4'-P energy: -52.573
bonds (distance) P-C4' energy: -51.761
flat angles C4'-P-C4' energy: -76.988
flat angles P-C4'-P energy: -44.618
tors. eta vs tors. theta energy: -99.338
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: 6, replica: 1
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -1065.707117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.707117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.664303 (E_RNA)
where:
Base-Base interactions energy: -753.396
where: short stacking energy: -330.520
Base-Backbone interact. energy: 2.972
local terms energy: -323.240129
where:
bonds (distance) C4'-P energy: -48.381
bonds (distance) P-C4' energy: -58.689
flat angles C4'-P-C4' energy: -69.401
flat angles P-C4'-P energy: -45.611
tors. eta vs tors. theta energy: -101.158
Dist. restrs. and SS energy: 7.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -995.715859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.715859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.509124 (E_RNA)
where:
Base-Base interactions energy: -707.414
where: short stacking energy: -282.773
Base-Backbone interact. energy: -1.071
local terms energy: -290.024043
where:
bonds (distance) C4'-P energy: -51.954
bonds (distance) P-C4' energy: -52.237
flat angles C4'-P-C4' energy: -63.645
flat angles P-C4'-P energy: -45.415
tors. eta vs tors. theta energy: -76.773
Dist. restrs. and SS energy: 2.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -1001.287165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.287165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.653222 (E_RNA)
where:
Base-Base interactions energy: -726.231
where: short stacking energy: -304.234
Base-Backbone interact. energy: 1.368
local terms energy: -283.790224
where:
bonds (distance) C4'-P energy: -53.520
bonds (distance) P-C4' energy: -52.087
flat angles C4'-P-C4' energy: -60.642
flat angles P-C4'-P energy: -35.292
tors. eta vs tors. theta energy: -82.249
Dist. restrs. and SS energy: 7.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -976.421814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.421814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.255888 (E_RNA)
where:
Base-Base interactions energy: -688.644
where: short stacking energy: -275.370
Base-Backbone interact. energy: 1.456
local terms energy: -294.067364
where:
bonds (distance) C4'-P energy: -60.859
bonds (distance) P-C4' energy: -60.849
flat angles C4'-P-C4' energy: -56.175
flat angles P-C4'-P energy: -37.606
tors. eta vs tors. theta energy: -78.578
Dist. restrs. and SS energy: 4.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -915.751940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.751940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.459492 (E_RNA)
where:
Base-Base interactions energy: -665.423
where: short stacking energy: -281.671
Base-Backbone interact. energy: 3.297
local terms energy: -263.333707
where:
bonds (distance) C4'-P energy: -50.082
bonds (distance) P-C4' energy: -47.542
flat angles C4'-P-C4' energy: -56.061
flat angles P-C4'-P energy: -37.080
tors. eta vs tors. theta energy: -72.569
Dist. restrs. and SS energy: 9.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1250.985544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.985544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.857869 (E_RNA)
where:
Base-Base interactions energy: -882.766
where: short stacking energy: -381.520
Base-Backbone interact. energy: -0.468
local terms energy: -368.623858
where:
bonds (distance) C4'-P energy: -65.148
bonds (distance) P-C4' energy: -63.943
flat angles C4'-P-C4' energy: -69.266
flat angles P-C4'-P energy: -57.353
tors. eta vs tors. theta energy: -112.914
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -1189.378333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.378333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.775548 (E_RNA)
where:
Base-Base interactions energy: -861.441
where: short stacking energy: -349.847
Base-Backbone interact. energy: -0.598
local terms energy: -328.736210
where:
bonds (distance) C4'-P energy: -60.799
bonds (distance) P-C4' energy: -63.494
flat angles C4'-P-C4' energy: -69.707
flat angles P-C4'-P energy: -42.494
tors. eta vs tors. theta energy: -92.243
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -1166.070947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.070947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.308570 (E_RNA)
where:
Base-Base interactions energy: -847.870
where: short stacking energy: -361.463
Base-Backbone interact. energy: -1.641
local terms energy: -320.796917
where:
bonds (distance) C4'-P energy: -58.366
bonds (distance) P-C4' energy: -63.892
flat angles C4'-P-C4' energy: -49.583
flat angles P-C4'-P energy: -51.029
tors. eta vs tors. theta energy: -97.927
Dist. restrs. and SS energy: 4.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -1128.899401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.899401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.650441 (E_RNA)
where:
Base-Base interactions energy: -815.113
where: short stacking energy: -343.578
Base-Backbone interact. energy: -0.119
local terms energy: -316.418139
where:
bonds (distance) C4'-P energy: -59.836
bonds (distance) P-C4' energy: -50.304
flat angles C4'-P-C4' energy: -61.311
flat angles P-C4'-P energy: -46.837
tors. eta vs tors. theta energy: -98.130
Dist. restrs. and SS energy: 2.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -1114.253196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.253196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.598723 (E_RNA)
where:
Base-Base interactions energy: -791.616
where: short stacking energy: -335.419
Base-Backbone interact. energy: -2.842
local terms energy: -323.140831
where:
bonds (distance) C4'-P energy: -43.768
bonds (distance) P-C4' energy: -66.536
flat angles C4'-P-C4' energy: -72.171
flat angles P-C4'-P energy: -51.584
tors. eta vs tors. theta energy: -89.081
Dist. restrs. and SS energy: 3.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -1047.758808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.758808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.041748 (E_RNA)
where:
Base-Base interactions energy: -770.580
where: short stacking energy: -316.816
Base-Backbone interact. energy: 2.910
local terms energy: -289.372555
where:
bonds (distance) C4'-P energy: -45.062
bonds (distance) P-C4' energy: -56.779
flat angles C4'-P-C4' energy: -65.276
flat angles P-C4'-P energy: -38.029
tors. eta vs tors. theta energy: -84.227
Dist. restrs. and SS energy: 9.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -1046.536507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.536507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.791839 (E_RNA)
where:
Base-Base interactions energy: -769.710
where: short stacking energy: -315.594
Base-Backbone interact. energy: -0.696
local terms energy: -281.386031
where:
bonds (distance) C4'-P energy: -34.746
bonds (distance) P-C4' energy: -54.099
flat angles C4'-P-C4' energy: -70.692
flat angles P-C4'-P energy: -34.766
tors. eta vs tors. theta energy: -87.085
Dist. restrs. and SS energy: 5.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -988.592048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.592048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.335206 (E_RNA)
where:
Base-Base interactions energy: -730.264
where: short stacking energy: -296.856
Base-Backbone interact. energy: -0.239
local terms energy: -264.832716
where:
bonds (distance) C4'-P energy: -44.381
bonds (distance) P-C4' energy: -47.940
flat angles C4'-P-C4' energy: -58.928
flat angles P-C4'-P energy: -31.871
tors. eta vs tors. theta energy: -81.712
Dist. restrs. and SS energy: 6.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -958.112835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.112835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.204614 (E_RNA)
where:
Base-Base interactions energy: -711.009
where: short stacking energy: -298.242
Base-Backbone interact. energy: -0.742
local terms energy: -251.453325
where:
bonds (distance) C4'-P energy: -45.364
bonds (distance) P-C4' energy: -38.737
flat angles C4'-P-C4' energy: -54.272
flat angles P-C4'-P energy: -29.695
tors. eta vs tors. theta energy: -83.386
Dist. restrs. and SS energy: 5.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -917.272314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.272314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.191835 (E_RNA)
where:
Base-Base interactions energy: -666.966
where: short stacking energy: -274.071
Base-Backbone interact. energy: 1.930
local terms energy: -263.155739
where:
bonds (distance) C4'-P energy: -51.724
bonds (distance) P-C4' energy: -41.459
flat angles C4'-P-C4' energy: -49.417
flat angles P-C4'-P energy: -33.698
tors. eta vs tors. theta energy: -86.858
Dist. restrs. and SS energy: 10.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1277.002033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.002033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.690777 (E_RNA)
where:
Base-Base interactions energy: -911.216
where: short stacking energy: -378.502
Base-Backbone interact. energy: -0.498
local terms energy: -365.976092
where:
bonds (distance) C4'-P energy: -67.088
bonds (distance) P-C4' energy: -57.011
flat angles C4'-P-C4' energy: -74.229
flat angles P-C4'-P energy: -55.900
tors. eta vs tors. theta energy: -111.749
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: 4
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1199.673397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.673397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.379136 (E_RNA)
where:
Base-Base interactions energy: -868.227
where: short stacking energy: -364.555
Base-Backbone interact. energy: -2.310
local terms energy: -331.841267
where:
bonds (distance) C4'-P energy: -67.035
bonds (distance) P-C4' energy: -49.620
flat angles C4'-P-C4' energy: -67.069
flat angles P-C4'-P energy: -49.260
tors. eta vs tors. theta energy: -98.856
Dist. restrs. and SS energy: 2.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -1150.043567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.043567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.724915 (E_RNA)
where:
Base-Base interactions energy: -825.192
where: short stacking energy: -341.015
Base-Backbone interact. energy: -0.981
local terms energy: -325.551336
where:
bonds (distance) C4'-P energy: -52.355
bonds (distance) P-C4' energy: -61.635
flat angles C4'-P-C4' energy: -67.626
flat angles P-C4'-P energy: -53.201
tors. eta vs tors. theta energy: -90.735
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -1134.613990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.613990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.217981 (E_RNA)
where:
Base-Base interactions energy: -796.358
where: short stacking energy: -345.034
Base-Backbone interact. energy: 0.044
local terms energy: -342.903859
where:
bonds (distance) C4'-P energy: -61.926
bonds (distance) P-C4' energy: -61.878
flat angles C4'-P-C4' energy: -65.621
flat angles P-C4'-P energy: -46.848
tors. eta vs tors. theta energy: -106.631
Dist. restrs. and SS energy: 4.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -1129.772748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.772748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.170232 (E_RNA)
where:
Base-Base interactions energy: -817.289
where: short stacking energy: -348.862
Base-Backbone interact. energy: -0.416
local terms energy: -314.465332
where:
bonds (distance) C4'-P energy: -58.487
bonds (distance) P-C4' energy: -54.841
flat angles C4'-P-C4' energy: -68.016
flat angles P-C4'-P energy: -33.116
tors. eta vs tors. theta energy: -100.005
Dist. restrs. and SS energy: 2.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -1051.723599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.723599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.404404 (E_RNA)
where:
Base-Base interactions energy: -759.259
where: short stacking energy: -316.425
Base-Backbone interact. energy: -0.443
local terms energy: -295.702467
where:
bonds (distance) C4'-P energy: -49.971
bonds (distance) P-C4' energy: -52.302
flat angles C4'-P-C4' energy: -70.760
flat angles P-C4'-P energy: -42.783
tors. eta vs tors. theta energy: -79.887
Dist. restrs. and SS energy: 3.681 (S_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: 51
Temperature: 1.200000
Total energy: -1040.147952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.147952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.764515 (E_RNA)
where:
Base-Base interactions energy: -739.036
where: short stacking energy: -300.055
Base-Backbone interact. energy: -0.487
local terms energy: -308.241430
where:
bonds (distance) C4'-P energy: -66.250
bonds (distance) P-C4' energy: -54.870
flat angles C4'-P-C4' energy: -65.432
flat angles P-C4'-P energy: -38.193
tors. eta vs tors. theta energy: -83.497
Dist. restrs. and SS energy: 7.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -999.956587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.956587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.856940 (E_RNA)
where:
Base-Base interactions energy: -731.968
where: short stacking energy: -303.243
Base-Backbone interact. energy: -0.336
local terms energy: -269.552213
where:
bonds (distance) C4'-P energy: -55.940
bonds (distance) P-C4' energy: -40.621
flat angles C4'-P-C4' energy: -53.247
flat angles P-C4'-P energy: -36.242
tors. eta vs tors. theta energy: -83.502
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -938.319928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.319928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.831831 (E_RNA)
where:
Base-Base interactions energy: -684.480
where: short stacking energy: -282.481
Base-Backbone interact. energy: -0.610
local terms energy: -267.741677
where:
bonds (distance) C4'-P energy: -57.404
bonds (distance) P-C4' energy: -54.117
flat angles C4'-P-C4' energy: -56.180
flat angles P-C4'-P energy: -25.349
tors. eta vs tors. theta energy: -74.692
Dist. restrs. and SS energy: 14.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -938.257578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.257578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.612279 (E_RNA)
where:
Base-Base interactions energy: -676.118
where: short stacking energy: -284.116
Base-Backbone interact. energy: -0.238
local terms energy: -271.256365
where:
bonds (distance) C4'-P energy: -51.251
bonds (distance) P-C4' energy: -53.795
flat angles C4'-P-C4' energy: -56.889
flat angles P-C4'-P energy: -34.830
tors. eta vs tors. theta energy: -74.491
Dist. restrs. and SS energy: 9.355 (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: 2
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1256.238250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.238250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.284462 (E_RNA)
where:
Base-Base interactions energy: -905.877
where: short stacking energy: -386.594
Base-Backbone interact. energy: -1.424
local terms energy: -349.983113
where:
bonds (distance) C4'-P energy: -65.601
bonds (distance) P-C4' energy: -58.587
flat angles C4'-P-C4' energy: -68.737
flat angles P-C4'-P energy: -44.482
tors. eta vs tors. theta energy: -112.576
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1206.906954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.906954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.148566 (E_RNA)
where:
Base-Base interactions energy: -878.071
where: short stacking energy: -359.007
Base-Backbone interact. energy: 0.214
local terms energy: -332.290970
where:
bonds (distance) C4'-P energy: -62.299
bonds (distance) P-C4' energy: -54.204
flat angles C4'-P-C4' energy: -62.929
flat angles P-C4'-P energy: -55.434
tors. eta vs tors. theta energy: -97.425
Dist. restrs. and SS energy: 3.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -1179.741333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.741333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.369100 (E_RNA)
where:
Base-Base interactions energy: -853.478
where: short stacking energy: -361.597
Base-Backbone interact. energy: -1.309
local terms energy: -333.582477
where:
bonds (distance) C4'-P energy: -52.732
bonds (distance) P-C4' energy: -61.802
flat angles C4'-P-C4' energy: -70.350
flat angles P-C4'-P energy: -42.715
tors. eta vs tors. theta energy: -105.984
Dist. restrs. and SS energy: 8.628 (S_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: 52
Temperature: 1.050000
Total energy: -1138.841889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.841889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.034416 (E_RNA)
where:
Base-Base interactions energy: -821.939
where: short stacking energy: -333.472
Base-Backbone interact. energy: -1.019
local terms energy: -317.076559
where:
bonds (distance) C4'-P energy: -59.009
bonds (distance) P-C4' energy: -58.574
flat angles C4'-P-C4' energy: -63.627
flat angles P-C4'-P energy: -43.895
tors. eta vs tors. theta energy: -91.971
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: 6
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -1127.601339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.601339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.877518 (E_RNA)
where:
Base-Base interactions energy: -827.682
where: short stacking energy: -362.127
Base-Backbone interact. energy: -0.871
local terms energy: -302.324458
where:
bonds (distance) C4'-P energy: -35.098
bonds (distance) P-C4' energy: -54.309
flat angles C4'-P-C4' energy: -61.736
flat angles P-C4'-P energy: -46.444
tors. eta vs tors. theta energy: -104.736
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: 6, replica: 7
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -1049.629955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.629955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.127845 (E_RNA)
where:
Base-Base interactions energy: -758.910
where: short stacking energy: -316.462
Base-Backbone interact. energy: -0.395
local terms energy: -295.822625
where:
bonds (distance) C4'-P energy: -50.936
bonds (distance) P-C4' energy: -51.895
flat angles C4'-P-C4' energy: -67.451
flat angles P-C4'-P energy: -37.604
tors. eta vs tors. theta energy: -87.937
Dist. restrs. and SS energy: 5.498 (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: 5
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -1030.488296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.488296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.484747 (E_RNA)
where:
Base-Base interactions energy: -750.212
where: short stacking energy: -311.353
Base-Backbone interact. energy: 1.509
local terms energy: -282.782206
where:
bonds (distance) C4'-P energy: -45.882
bonds (distance) P-C4' energy: -52.479
flat angles C4'-P-C4' energy: -64.027
flat angles P-C4'-P energy: -36.842
tors. eta vs tors. theta energy: -83.551
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: 8, replica: 1
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -1011.592923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.592923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.808314 (E_RNA)
where:
Base-Base interactions energy: -742.374
where: short stacking energy: -298.440
Base-Backbone interact. energy: -0.949
local terms energy: -279.484832
where:
bonds (distance) C4'-P energy: -51.242
bonds (distance) P-C4' energy: -52.985
flat angles C4'-P-C4' energy: -63.609
flat angles P-C4'-P energy: -37.152
tors. eta vs tors. theta energy: -74.497
Dist. restrs. and SS energy: 11.215 (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: 9
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -991.087273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.087273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.986161 (E_RNA)
where:
Base-Base interactions energy: -707.392
where: short stacking energy: -285.175
Base-Backbone interact. energy: -0.155
local terms energy: -288.439138
where:
bonds (distance) C4'-P energy: -56.415
bonds (distance) P-C4' energy: -51.053
flat angles C4'-P-C4' energy: -65.257
flat angles P-C4'-P energy: -36.313
tors. eta vs tors. theta energy: -79.402
Dist. restrs. and SS energy: 4.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -920.041348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.041348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.552150 (E_RNA)
where:
Base-Base interactions energy: -661.381
where: short stacking energy: -289.616
Base-Backbone interact. energy: 0.165
local terms energy: -271.336076
where:
bonds (distance) C4'-P energy: -55.064
bonds (distance) P-C4' energy: -50.715
flat angles C4'-P-C4' energy: -54.224
flat angles P-C4'-P energy: -29.432
tors. eta vs tors. theta energy: -81.901
Dist. restrs. and SS energy: 12.511 (S_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: 53
Temperature: 0.900000
Total energy: -1254.672178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.672178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.477737 (E_RNA)
where:
Base-Base interactions energy: -908.805
where: short stacking energy: -387.334
Base-Backbone interact. energy: -0.279
local terms energy: -346.393579
where:
bonds (distance) C4'-P energy: -65.090
bonds (distance) P-C4' energy: -62.745
flat angles C4'-P-C4' energy: -66.376
flat angles P-C4'-P energy: -48.763
tors. eta vs tors. theta energy: -103.421
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: 4
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -1203.698117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.698117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.853378 (E_RNA)
where:
Base-Base interactions energy: -860.979
where: short stacking energy: -365.669
Base-Backbone interact. energy: -0.662
local terms energy: -346.212470
where:
bonds (distance) C4'-P energy: -63.582
bonds (distance) P-C4' energy: -65.114
flat angles C4'-P-C4' energy: -66.608
flat angles P-C4'-P energy: -49.310
tors. eta vs tors. theta energy: -101.598
Dist. restrs. and SS energy: 4.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -1152.616030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.616030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.165021 (E_RNA)
where:
Base-Base interactions energy: -845.576
where: short stacking energy: -359.155
Base-Backbone interact. energy: -0.943
local terms energy: -314.645626
where:
bonds (distance) C4'-P energy: -55.415
bonds (distance) P-C4' energy: -43.780
flat angles C4'-P-C4' energy: -66.989
flat angles P-C4'-P energy: -44.872
tors. eta vs tors. theta energy: -103.590
Dist. restrs. and SS energy: 8.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -1143.729003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.729003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.629997 (E_RNA)
where:
Base-Base interactions energy: -824.670
where: short stacking energy: -334.331
Base-Backbone interact. energy: 2.834
local terms energy: -323.793899
where:
bonds (distance) C4'-P energy: -55.802
bonds (distance) P-C4' energy: -62.654
flat angles C4'-P-C4' energy: -72.489
flat angles P-C4'-P energy: -39.848
tors. eta vs tors. theta energy: -93.000
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -1127.931889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.931889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.815323 (E_RNA)
where:
Base-Base interactions energy: -816.142
where: short stacking energy: -341.078
Base-Backbone interact. energy: -1.825
local terms energy: -311.848807
where:
bonds (distance) C4'-P energy: -45.177
bonds (distance) P-C4' energy: -57.004
flat angles C4'-P-C4' energy: -68.157
flat angles P-C4'-P energy: -43.871
tors. eta vs tors. theta energy: -97.640
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -1087.845088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.845088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.284268 (E_RNA)
where:
Base-Base interactions energy: -788.975
where: short stacking energy: -335.362
Base-Backbone interact. energy: -0.960
local terms energy: -302.349068
where:
bonds (distance) C4'-P energy: -50.803
bonds (distance) P-C4' energy: -53.499
flat angles C4'-P-C4' energy: -72.060
flat angles P-C4'-P energy: -34.512
tors. eta vs tors. theta energy: -91.474
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: 7, replica: 7
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -1041.723958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.723958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.221608 (E_RNA)
where:
Base-Base interactions energy: -744.928
where: short stacking energy: -322.062
Base-Backbone interact. energy: -0.697
local terms energy: -305.596778
where:
bonds (distance) C4'-P energy: -62.636
bonds (distance) P-C4' energy: -47.021
flat angles C4'-P-C4' energy: -61.284
flat angles P-C4'-P energy: -40.800
tors. eta vs tors. theta energy: -93.856
Dist. restrs. and SS energy: 9.498 (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: 1
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -1012.133786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.133786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.019718 (E_RNA)
where:
Base-Base interactions energy: -730.671
where: short stacking energy: -311.387
Base-Backbone interact. energy: 0.491
local terms energy: -288.839007
where:
bonds (distance) C4'-P energy: -51.148
bonds (distance) P-C4' energy: -56.567
flat angles C4'-P-C4' energy: -58.844
flat angles P-C4'-P energy: -32.568
tors. eta vs tors. theta energy: -89.710
Dist. restrs. and SS energy: 6.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -984.416322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.416322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.623352 (E_RNA)
where:
Base-Base interactions energy: -714.577
where: short stacking energy: -291.241
Base-Backbone interact. energy: -0.759
local terms energy: -273.287948
where:
bonds (distance) C4'-P energy: -52.102
bonds (distance) P-C4' energy: -50.779
flat angles C4'-P-C4' energy: -55.950
flat angles P-C4'-P energy: -34.379
tors. eta vs tors. theta energy: -80.078
Dist. restrs. and SS energy: 4.207 (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: 10
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -907.103062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.103062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.988715 (E_RNA)
where:
Base-Base interactions energy: -649.773
where: short stacking energy: -262.338
Base-Backbone interact. energy: -1.045
local terms energy: -264.170386
where:
bonds (distance) C4'-P energy: -50.959
bonds (distance) P-C4' energy: -48.470
flat angles C4'-P-C4' energy: -47.364
flat angles P-C4'-P energy: -34.446
tors. eta vs tors. theta energy: -82.932
Dist. restrs. and SS energy: 7.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1255.421757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.421757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.152351 (E_RNA)
where:
Base-Base interactions energy: -895.892
where: short stacking energy: -388.940
Base-Backbone interact. energy: -0.318
local terms energy: -359.942395
where:
bonds (distance) C4'-P energy: -63.237
bonds (distance) P-C4' energy: -55.055
flat angles C4'-P-C4' energy: -73.752
flat angles P-C4'-P energy: -55.424
tors. eta vs tors. theta energy: -112.474
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -1213.424952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.424952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.740836 (E_RNA)
where:
Base-Base interactions energy: -885.789
where: short stacking energy: -370.898
Base-Backbone interact. energy: -1.010
local terms energy: -329.941623
where:
bonds (distance) C4'-P energy: -60.700
bonds (distance) P-C4' energy: -57.557
flat angles C4'-P-C4' energy: -64.120
flat angles P-C4'-P energy: -47.078
tors. eta vs tors. theta energy: -100.486
Dist. restrs. and SS energy: 3.316 (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: 54
Temperature: 1.000000
Total energy: -1157.247469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.247469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.229062 (E_RNA)
where:
Base-Base interactions energy: -835.558
where: short stacking energy: -346.902
Base-Backbone interact. energy: -0.677
local terms energy: -326.994842
where:
bonds (distance) C4'-P energy: -56.249
bonds (distance) P-C4' energy: -56.694
flat angles C4'-P-C4' energy: -69.416
flat angles P-C4'-P energy: -46.971
tors. eta vs tors. theta energy: -97.665
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: 4, replica: 8
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -1123.892921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.892921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.231227 (E_RNA)
where:
Base-Base interactions energy: -804.259
where: short stacking energy: -331.926
Base-Backbone interact. energy: 1.627
local terms energy: -324.599334
where:
bonds (distance) C4'-P energy: -56.475
bonds (distance) P-C4' energy: -57.585
flat angles C4'-P-C4' energy: -69.141
flat angles P-C4'-P energy: -45.891
tors. eta vs tors. theta energy: -95.508
Dist. restrs. and SS energy: 3.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -1114.336099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.336099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.433025 (E_RNA)
where:
Base-Base interactions energy: -818.675
where: short stacking energy: -330.620
Base-Backbone interact. energy: 1.058
local terms energy: -297.816280
where:
bonds (distance) C4'-P energy: -59.191
bonds (distance) P-C4' energy: -56.742
flat angles C4'-P-C4' energy: -55.994
flat angles P-C4'-P energy: -34.848
tors. eta vs tors. theta energy: -91.042
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -1090.871404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.871404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.415667 (E_RNA)
where:
Base-Base interactions energy: -781.230
where: short stacking energy: -330.544
Base-Backbone interact. energy: 2.501
local terms energy: -315.686761
where:
bonds (distance) C4'-P energy: -55.087
bonds (distance) P-C4' energy: -62.389
flat angles C4'-P-C4' energy: -67.200
flat angles P-C4'-P energy: -41.470
tors. eta vs tors. theta energy: -89.541
Dist. restrs. and SS energy: 3.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -1043.589533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.589533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.566351 (E_RNA)
where:
Base-Base interactions energy: -751.152
where: short stacking energy: -329.141
Base-Backbone interact. energy: -1.134
local terms energy: -298.280047
where:
bonds (distance) C4'-P energy: -58.776
bonds (distance) P-C4' energy: -55.331
flat angles C4'-P-C4' energy: -66.932
flat angles P-C4'-P energy: -30.058
tors. eta vs tors. theta energy: -87.183
Dist. restrs. and SS energy: 6.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -989.718748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.718748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.743665 (E_RNA)
where:
Base-Base interactions energy: -742.980
where: short stacking energy: -319.980
Base-Backbone interact. energy: 7.494
local terms energy: -260.258052
where:
bonds (distance) C4'-P energy: -40.325
bonds (distance) P-C4' energy: -45.216
flat angles C4'-P-C4' energy: -55.619
flat angles P-C4'-P energy: -35.213
tors. eta vs tors. theta energy: -83.884
Dist. restrs. and SS energy: 6.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -978.124258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.124258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.758161 (E_RNA)
where:
Base-Base interactions energy: -688.797
where: short stacking energy: -271.312
Base-Backbone interact. energy: -0.865
local terms energy: -294.096755
where:
bonds (distance) C4'-P energy: -60.947
bonds (distance) P-C4' energy: -41.940
flat angles C4'-P-C4' energy: -70.281
flat angles P-C4'-P energy: -39.367
tors. eta vs tors. theta energy: -81.561
Dist. restrs. and SS energy: 5.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -970.501001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.501001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.297366 (E_RNA)
where:
Base-Base interactions energy: -722.979
where: short stacking energy: -287.022
Base-Backbone interact. energy: -0.233
local terms energy: -253.086216
where:
bonds (distance) C4'-P energy: -45.118
bonds (distance) P-C4' energy: -33.579
flat angles C4'-P-C4' energy: -56.714
flat angles P-C4'-P energy: -37.438
tors. eta vs tors. theta energy: -80.237
Dist. restrs. and SS energy: 5.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1266.774509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.774509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.132929 (E_RNA)
where:
Base-Base interactions energy: -907.702
where: short stacking energy: -377.949
Base-Backbone interact. energy: -1.220
local terms energy: -358.211280
where:
bonds (distance) C4'-P energy: -65.721
bonds (distance) P-C4' energy: -53.367
flat angles C4'-P-C4' energy: -75.285
flat angles P-C4'-P energy: -53.394
tors. eta vs tors. theta energy: -110.445
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: 3
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1172.237213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.237213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.200591 (E_RNA)
where:
Base-Base interactions energy: -839.873
where: short stacking energy: -345.838
Base-Backbone interact. energy: -1.426
local terms energy: -332.901732
where:
bonds (distance) C4'-P energy: -62.343
bonds (distance) P-C4' energy: -56.400
flat angles C4'-P-C4' energy: -68.272
flat angles P-C4'-P energy: -51.125
tors. eta vs tors. theta energy: -94.761
Dist. restrs. and SS energy: 1.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -1174.479213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.479213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.762097 (E_RNA)
where:
Base-Base interactions energy: -851.912
where: short stacking energy: -354.389
Base-Backbone interact. energy: -1.953
local terms energy: -324.897603
where:
bonds (distance) C4'-P energy: -54.282
bonds (distance) P-C4' energy: -57.126
flat angles C4'-P-C4' energy: -67.469
flat angles P-C4'-P energy: -53.592
tors. eta vs tors. theta energy: -92.430
Dist. restrs. and SS energy: 4.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -1150.975333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.975333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.387008 (E_RNA)
where:
Base-Base interactions energy: -822.697
where: short stacking energy: -342.936
Base-Backbone interact. energy: 1.384
local terms energy: -330.073446
where:
bonds (distance) C4'-P energy: -56.636
bonds (distance) P-C4' energy: -51.899
flat angles C4'-P-C4' energy: -65.813
flat angles P-C4'-P energy: -55.736
tors. eta vs tors. theta energy: -99.989
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -1124.540269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.540269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.551185 (E_RNA)
where:
Base-Base interactions energy: -800.583
where: short stacking energy: -318.359
Base-Backbone interact. energy: 0.777
local terms energy: -326.745352
where:
bonds (distance) C4'-P energy: -55.684
bonds (distance) P-C4' energy: -59.172
flat angles C4'-P-C4' energy: -62.650
flat angles P-C4'-P energy: -51.303
tors. eta vs tors. theta energy: -97.937
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -1089.782403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.782403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.278182 (E_RNA)
where:
Base-Base interactions energy: -786.318
where: short stacking energy: -329.701
Base-Backbone interact. energy: -0.082
local terms energy: -305.878493
where:
bonds (distance) C4'-P energy: -52.904
bonds (distance) P-C4' energy: -59.561
flat angles C4'-P-C4' energy: -59.315
flat angles P-C4'-P energy: -41.829
tors. eta vs tors. theta energy: -92.270
Dist. restrs. and SS energy: 2.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -1054.468849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.468849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.012253 (E_RNA)
where:
Base-Base interactions energy: -744.531
where: short stacking energy: -308.688
Base-Backbone interact. energy: -1.256
local terms energy: -313.225081
where:
bonds (distance) C4'-P energy: -50.009
bonds (distance) P-C4' energy: -55.522
flat angles C4'-P-C4' energy: -66.053
flat angles P-C4'-P energy: -49.772
tors. eta vs tors. theta energy: -91.870
Dist. restrs. and SS energy: 4.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -1011.923257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.923257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.364717 (E_RNA)
where:
Base-Base interactions energy: -732.104
where: short stacking energy: -287.785
Base-Backbone interact. energy: -0.063
local terms energy: -284.197780
where:
bonds (distance) C4'-P energy: -43.786
bonds (distance) P-C4' energy: -57.328
flat angles C4'-P-C4' energy: -53.258
flat angles P-C4'-P energy: -41.183
tors. eta vs tors. theta energy: -88.643
Dist. restrs. and SS energy: 4.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -977.461511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.461511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.918578 (E_RNA)
where:
Base-Base interactions energy: -714.690
where: short stacking energy: -292.861
Base-Backbone interact. energy: -1.101
local terms energy: -270.127285
where:
bonds (distance) C4'-P energy: -44.642
bonds (distance) P-C4' energy: -51.162
flat angles C4'-P-C4' energy: -62.522
flat angles P-C4'-P energy: -28.975
tors. eta vs tors. theta energy: -82.826
Dist. restrs. and SS energy: 8.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -959.163871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.163871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.232290 (E_RNA)
where:
Base-Base interactions energy: -701.021
where: short stacking energy: -285.304
Base-Backbone interact. energy: 3.021
local terms energy: -265.231511
where:
bonds (distance) C4'-P energy: -49.120
bonds (distance) P-C4' energy: -50.246
flat angles C4'-P-C4' energy: -60.162
flat angles P-C4'-P energy: -29.035
tors. eta vs tors. theta energy: -76.668
Dist. restrs. and SS energy: 4.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1267.701968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.701968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.166192 (E_RNA)
where:
Base-Base interactions energy: -915.146
where: short stacking energy: -382.110
Base-Backbone interact. energy: -0.581
local terms energy: -352.439698
where:
bonds (distance) C4'-P energy: -61.943
bonds (distance) P-C4' energy: -53.717
flat angles C4'-P-C4' energy: -75.513
flat angles P-C4'-P energy: -50.880
tors. eta vs tors. theta energy: -110.388
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: 2, replica: 3
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1176.740828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.740828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.381120 (E_RNA)
where:
Base-Base interactions energy: -858.210
where: short stacking energy: -343.934
Base-Backbone interact. energy: 0.483
local terms energy: -320.653985
where:
bonds (distance) C4'-P energy: -57.551
bonds (distance) P-C4' energy: -63.306
flat angles C4'-P-C4' energy: -64.496
flat angles P-C4'-P energy: -42.258
tors. eta vs tors. theta energy: -93.044
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: 4
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -1157.393644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.393644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.572180 (E_RNA)
where:
Base-Base interactions energy: -843.199
where: short stacking energy: -353.667
Base-Backbone interact. energy: -2.379
local terms energy: -314.993770
where:
bonds (distance) C4'-P energy: -53.348
bonds (distance) P-C4' energy: -58.292
flat angles C4'-P-C4' energy: -57.085
flat angles P-C4'-P energy: -46.677
tors. eta vs tors. theta energy: -99.591
Dist. restrs. and SS energy: 3.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -1148.182906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.182906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.959520 (E_RNA)
where:
Base-Base interactions energy: -832.149
where: short stacking energy: -350.432
Base-Backbone interact. energy: 0.822
local terms energy: -317.632459
where:
bonds (distance) C4'-P energy: -58.279
bonds (distance) P-C4' energy: -60.732
flat angles C4'-P-C4' energy: -62.837
flat angles P-C4'-P energy: -38.720
tors. eta vs tors. theta energy: -97.064
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: 5, replica: 8
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -1126.615205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.615205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.813640 (E_RNA)
where:
Base-Base interactions energy: -799.705
where: short stacking energy: -345.447
Base-Backbone interact. energy: -1.140
local terms energy: -327.968377
where:
bonds (distance) C4'-P energy: -58.037
bonds (distance) P-C4' energy: -58.108
flat angles C4'-P-C4' energy: -69.281
flat angles P-C4'-P energy: -43.227
tors. eta vs tors. theta energy: -99.316
Dist. restrs. and SS energy: 2.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -1114.155942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.155942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.310265 (E_RNA)
where:
Base-Base interactions energy: -794.485
where: short stacking energy: -335.623
Base-Backbone interact. energy: 0.341
local terms energy: -323.165791
where:
bonds (distance) C4'-P energy: -49.444
bonds (distance) P-C4' energy: -59.592
flat angles C4'-P-C4' energy: -65.027
flat angles P-C4'-P energy: -48.162
tors. eta vs tors. theta energy: -100.940
Dist. restrs. and SS energy: 3.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -1032.695301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.695301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.085195 (E_RNA)
where:
Base-Base interactions energy: -738.215
where: short stacking energy: -300.571
Base-Backbone interact. energy: -1.648
local terms energy: -296.221913
where:
bonds (distance) C4'-P energy: -48.846
bonds (distance) P-C4' energy: -51.440
flat angles C4'-P-C4' energy: -56.793
flat angles P-C4'-P energy: -48.919
tors. eta vs tors. theta energy: -90.223
Dist. restrs. and SS energy: 3.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -1009.183407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.183407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.110881 (E_RNA)
where:
Base-Base interactions energy: -722.990
where: short stacking energy: -310.066
Base-Backbone interact. energy: 0.347
local terms energy: -293.467608
where:
bonds (distance) C4'-P energy: -49.599
bonds (distance) P-C4' energy: -59.478
flat angles C4'-P-C4' energy: -61.715
flat angles P-C4'-P energy: -38.500
tors. eta vs tors. theta energy: -84.175
Dist. restrs. and SS energy: 6.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -971.885803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.885803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.459250 (E_RNA)
where:
Base-Base interactions energy: -692.171
where: short stacking energy: -291.665
Base-Backbone interact. energy: 0.767
local terms energy: -288.054948
where:
bonds (distance) C4'-P energy: -45.835
bonds (distance) P-C4' energy: -53.167
flat angles C4'-P-C4' energy: -59.458
flat angles P-C4'-P energy: -42.232
tors. eta vs tors. theta energy: -87.363
Dist. restrs. and SS energy: 7.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -960.883306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.883306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.708665 (E_RNA)
where:
Base-Base interactions energy: -696.900
where: short stacking energy: -276.629
Base-Backbone interact. energy: -0.775
local terms energy: -275.034308
where:
bonds (distance) C4'-P energy: -48.572
bonds (distance) P-C4' energy: -45.030
flat angles C4'-P-C4' energy: -53.724
flat angles P-C4'-P energy: -45.312
tors. eta vs tors. theta energy: -82.397
Dist. restrs. and SS energy: 11.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1269.871914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.871914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.965762 (E_RNA)
where:
Base-Base interactions energy: -909.768
where: short stacking energy: -381.802
Base-Backbone interact. energy: -0.583
local terms energy: -359.615137
where:
bonds (distance) C4'-P energy: -62.548
bonds (distance) P-C4' energy: -54.736
flat angles C4'-P-C4' energy: -75.331
flat angles P-C4'-P energy: -55.469
tors. eta vs tors. theta energy: -111.530
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -1172.508206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.508206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.272212 (E_RNA)
where:
Base-Base interactions energy: -834.807
where: short stacking energy: -336.931
Base-Backbone interact. energy: -0.418
local terms energy: -339.047296
where:
bonds (distance) C4'-P energy: -57.621
bonds (distance) P-C4' energy: -67.562
flat angles C4'-P-C4' energy: -70.250
flat angles P-C4'-P energy: -48.918
tors. eta vs tors. theta energy: -94.696
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: 3, replica: 4
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -1146.201064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.201064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.308407 (E_RNA)
where:
Base-Base interactions energy: -827.943
where: short stacking energy: -341.723
Base-Backbone interact. energy: -2.680
local terms energy: -319.686185
where:
bonds (distance) C4'-P energy: -54.588
bonds (distance) P-C4' energy: -62.347
flat angles C4'-P-C4' energy: -54.555
flat angles P-C4'-P energy: -51.599
tors. eta vs tors. theta energy: -96.597
Dist. restrs. and SS energy: 4.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -1146.067826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.067826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.122750 (E_RNA)
where:
Base-Base interactions energy: -811.566
where: short stacking energy: -330.297
Base-Backbone interact. energy: -0.418
local terms energy: -335.138215
where:
bonds (distance) C4'-P energy: -60.334
bonds (distance) P-C4' energy: -54.569
flat angles C4'-P-C4' energy: -68.630
flat angles P-C4'-P energy: -54.383
tors. eta vs tors. theta energy: -97.222
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: 8
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -1146.805854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.805854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.959122 (E_RNA)
where:
Base-Base interactions energy: -821.606
where: short stacking energy: -347.958
Base-Backbone interact. energy: 1.159
local terms energy: -327.512072
where:
bonds (distance) C4'-P energy: -55.985
bonds (distance) P-C4' energy: -56.808
flat angles C4'-P-C4' energy: -74.020
flat angles P-C4'-P energy: -43.408
tors. eta vs tors. theta energy: -97.291
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: 6, replica: 6
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -1103.388268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.388268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.208825 (E_RNA)
where:
Base-Base interactions energy: -791.753
where: short stacking energy: -335.553
Base-Backbone interact. energy: -1.043
local terms energy: -313.413553
where:
bonds (distance) C4'-P energy: -59.633
bonds (distance) P-C4' energy: -48.776
flat angles C4'-P-C4' energy: -63.546
flat angles P-C4'-P energy: -46.261
tors. eta vs tors. theta energy: -95.198
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: 7
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -1041.231014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.231014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.602949 (E_RNA)
where:
Base-Base interactions energy: -743.324
where: short stacking energy: -300.529
Base-Backbone interact. energy: -0.692
local terms energy: -300.587232
where:
bonds (distance) C4'-P energy: -52.000
bonds (distance) P-C4' energy: -60.082
flat angles C4'-P-C4' energy: -57.463
flat angles P-C4'-P energy: -39.188
tors. eta vs tors. theta energy: -91.854
Dist. restrs. and SS energy: 3.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -995.233282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.233282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.936756 (E_RNA)
where:
Base-Base interactions energy: -727.070
where: short stacking energy: -303.743
Base-Backbone interact. energy: -0.455
local terms energy: -275.411801
where:
bonds (distance) C4'-P energy: -57.438
bonds (distance) P-C4' energy: -50.663
flat angles C4'-P-C4' energy: -59.254
flat angles P-C4'-P energy: -28.227
tors. eta vs tors. theta energy: -79.830
Dist. restrs. and SS energy: 7.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -970.653913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.653913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.161288 (E_RNA)
where:
Base-Base interactions energy: -721.033
where: short stacking energy: -299.226
Base-Backbone interact. energy: -1.179
local terms energy: -251.949300
where:
bonds (distance) C4'-P energy: -43.803
bonds (distance) P-C4' energy: -33.873
flat angles C4'-P-C4' energy: -64.403
flat angles P-C4'-P energy: -34.029
tors. eta vs tors. theta energy: -75.841
Dist. restrs. and SS energy: 3.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -949.266849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.266849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.766088 (E_RNA)
where:
Base-Base interactions energy: -670.859
where: short stacking energy: -293.034
Base-Backbone interact. energy: 3.874
local terms energy: -292.781217
where:
bonds (distance) C4'-P energy: -59.942
bonds (distance) P-C4' energy: -45.346
flat angles C4'-P-C4' energy: -58.750
flat angles P-C4'-P energy: -41.895
tors. eta vs tors. theta energy: -86.849
Dist. restrs. and SS energy: 10.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1250.442137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.442137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.372755 (E_RNA)
where:
Base-Base interactions energy: -890.315
where: short stacking energy: -378.058
Base-Backbone interact. energy: -1.485
local terms energy: -359.572364
where:
bonds (distance) C4'-P energy: -56.908
bonds (distance) P-C4' energy: -65.726
flat angles C4'-P-C4' energy: -77.340
flat angles P-C4'-P energy: -49.661
tors. eta vs tors. theta energy: -109.937
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: 2, replica: 3
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -1180.936449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.936449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.122183 (E_RNA)
where:
Base-Base interactions energy: -867.152
where: short stacking energy: -343.590
Base-Backbone interact. energy: -0.306
local terms energy: -314.663800
where:
bonds (distance) C4'-P energy: -48.635
bonds (distance) P-C4' energy: -60.494
flat angles C4'-P-C4' energy: -65.327
flat angles P-C4'-P energy: -48.441
tors. eta vs tors. theta energy: -91.766
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: 3, replica: 5
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -1165.702322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.702322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.290092 (E_RNA)
where:
Base-Base interactions energy: -828.337
where: short stacking energy: -338.943
Base-Backbone interact. energy: -2.061
local terms energy: -335.891822
where:
bonds (distance) C4'-P energy: -56.640
bonds (distance) P-C4' energy: -66.696
flat angles C4'-P-C4' energy: -63.314
flat angles P-C4'-P energy: -47.726
tors. eta vs tors. theta energy: -101.516
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -1122.288849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.288849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.068351 (E_RNA)
where:
Base-Base interactions energy: -824.494
where: short stacking energy: -331.831
Base-Backbone interact. energy: 0.665
local terms energy: -303.238923
where:
bonds (distance) C4'-P energy: -50.332
bonds (distance) P-C4' energy: -57.868
flat angles C4'-P-C4' energy: -59.264
flat angles P-C4'-P energy: -47.247
tors. eta vs tors. theta energy: -88.528
Dist. restrs. and SS energy: 4.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -1113.123043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.123043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.985292 (E_RNA)
where:
Base-Base interactions energy: -806.467
where: short stacking energy: -338.994
Base-Backbone interact. energy: -0.564
local terms energy: -309.954432
where:
bonds (distance) C4'-P energy: -52.610
bonds (distance) P-C4' energy: -46.494
flat angles C4'-P-C4' energy: -65.485
flat angles P-C4'-P energy: -51.280
tors. eta vs tors. theta energy: -94.085
Dist. restrs. and SS energy: 3.862 (S_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: 58
Temperature: 1.150000
Total energy: -1094.811422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.811422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.551759 (E_RNA)
where:
Base-Base interactions energy: -777.499
where: short stacking energy: -332.355
Base-Backbone interact. energy: -3.243
local terms energy: -316.810378
where:
bonds (distance) C4'-P energy: -54.599
bonds (distance) P-C4' energy: -55.106
flat angles C4'-P-C4' energy: -62.490
flat angles P-C4'-P energy: -48.546
tors. eta vs tors. theta energy: -96.070
Dist. restrs. and SS energy: 2.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -1025.652745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.652745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.838798 (E_RNA)
where:
Base-Base interactions energy: -736.031
where: short stacking energy: -316.527
Base-Backbone interact. energy: -0.409
local terms energy: -301.398401
where:
bonds (distance) C4'-P energy: -49.154
bonds (distance) P-C4' energy: -45.038
flat angles C4'-P-C4' energy: -60.418
flat angles P-C4'-P energy: -49.924
tors. eta vs tors. theta energy: -96.864
Dist. restrs. and SS energy: 12.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -1009.712606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.712606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.085990 (E_RNA)
where:
Base-Base interactions energy: -720.080
where: short stacking energy: -304.533
Base-Backbone interact. energy: -1.151
local terms energy: -295.854317
where:
bonds (distance) C4'-P energy: -56.001
bonds (distance) P-C4' energy: -46.008
flat angles C4'-P-C4' energy: -68.556
flat angles P-C4'-P energy: -40.417
tors. eta vs tors. theta energy: -84.872
Dist. restrs. and SS energy: 7.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -947.518836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.518836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.057179 (E_RNA)
where:
Base-Base interactions energy: -691.871
where: short stacking energy: -305.018
Base-Backbone interact. energy: -0.184
local terms energy: -274.002796
where:
bonds (distance) C4'-P energy: -57.498
bonds (distance) P-C4' energy: -54.082
flat angles C4'-P-C4' energy: -39.561
flat angles P-C4'-P energy: -40.123
tors. eta vs tors. theta energy: -82.739
Dist. restrs. and SS energy: 18.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -947.920108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.920108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.444465 (E_RNA)
where:
Base-Base interactions energy: -697.362
where: short stacking energy: -289.391
Base-Backbone interact. energy: 4.035
local terms energy: -263.117866
where:
bonds (distance) C4'-P energy: -47.315
bonds (distance) P-C4' energy: -44.066
flat angles C4'-P-C4' energy: -53.838
flat angles P-C4'-P energy: -35.966
tors. eta vs tors. theta energy: -81.932
Dist. restrs. and SS energy: 8.524 (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: 2
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1251.521172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.521172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.198447 (E_RNA)
where:
Base-Base interactions energy: -893.743
where: short stacking energy: -378.284
Base-Backbone interact. energy: -0.671
local terms energy: -357.784699
where:
bonds (distance) C4'-P energy: -61.125
bonds (distance) P-C4' energy: -60.613
flat angles C4'-P-C4' energy: -73.158
flat angles P-C4'-P energy: -54.047
tors. eta vs tors. theta energy: -108.843
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: 5
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -1179.514446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.514446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.072682 (E_RNA)
where:
Base-Base interactions energy: -851.888
where: short stacking energy: -367.336
Base-Backbone interact. energy: 4.055
local terms energy: -332.239487
where:
bonds (distance) C4'-P energy: -58.268
bonds (distance) P-C4' energy: -57.317
flat angles C4'-P-C4' energy: -72.679
flat angles P-C4'-P energy: -37.588
tors. eta vs tors. theta energy: -106.387
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: 3, replica: 3
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -1168.744819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.744819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.353527 (E_RNA)
where:
Base-Base interactions energy: -848.996
where: short stacking energy: -345.684
Base-Backbone interact. energy: 1.916
local terms energy: -323.273177
where:
bonds (distance) C4'-P energy: -61.340
bonds (distance) P-C4' energy: -58.199
flat angles C4'-P-C4' energy: -61.479
flat angles P-C4'-P energy: -45.701
tors. eta vs tors. theta energy: -96.554
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: 4, replica: 4
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -1146.244483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.244483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.532286 (E_RNA)
where:
Base-Base interactions energy: -820.907
where: short stacking energy: -329.158
Base-Backbone interact. energy: -1.114
local terms energy: -329.510937
where:
bonds (distance) C4'-P energy: -57.310
bonds (distance) P-C4' energy: -52.889
flat angles C4'-P-C4' energy: -73.661
flat angles P-C4'-P energy: -50.086
tors. eta vs tors. theta energy: -95.565
Dist. restrs. and SS energy: 5.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -1106.223576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.223576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.561407 (E_RNA)
where:
Base-Base interactions energy: -787.758
where: short stacking energy: -337.319
Base-Backbone interact. energy: 0.792
local terms energy: -326.595116
where:
bonds (distance) C4'-P energy: -59.080
bonds (distance) P-C4' energy: -52.893
flat angles C4'-P-C4' energy: -66.747
flat angles P-C4'-P energy: -50.804
tors. eta vs tors. theta energy: -97.071
Dist. restrs. and SS energy: 7.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -1098.036305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.036305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.768113 (E_RNA)
where:
Base-Base interactions energy: -796.676
where: short stacking energy: -340.285
Base-Backbone interact. energy: -0.984
local terms energy: -303.108680
where:
bonds (distance) C4'-P energy: -45.621
bonds (distance) P-C4' energy: -55.663
flat angles C4'-P-C4' energy: -63.481
flat angles P-C4'-P energy: -45.562
tors. eta vs tors. theta energy: -92.782
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -1030.651765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.651765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.320229 (E_RNA)
where:
Base-Base interactions energy: -745.406
where: short stacking energy: -316.440
Base-Backbone interact. energy: -1.063
local terms energy: -291.850611
where:
bonds (distance) C4'-P energy: -55.386
bonds (distance) P-C4' energy: -55.768
flat angles C4'-P-C4' energy: -50.900
flat angles P-C4'-P energy: -41.974
tors. eta vs tors. theta energy: -87.821
Dist. restrs. and SS energy: 7.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -1004.660377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.660377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.688625 (E_RNA)
where:
Base-Base interactions energy: -737.593
where: short stacking energy: -304.987
Base-Backbone interact. energy: -1.147
local terms energy: -271.948218
where:
bonds (distance) C4'-P energy: -48.978
bonds (distance) P-C4' energy: -39.610
flat angles C4'-P-C4' energy: -61.530
flat angles P-C4'-P energy: -36.807
tors. eta vs tors. theta energy: -85.024
Dist. restrs. and SS energy: 6.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -984.455271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.455271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.724973 (E_RNA)
where:
Base-Base interactions energy: -703.507
where: short stacking energy: -282.323
Base-Backbone interact. energy: -1.103
local terms energy: -288.115087
where:
bonds (distance) C4'-P energy: -46.421
bonds (distance) P-C4' energy: -47.027
flat angles C4'-P-C4' energy: -67.758
flat angles P-C4'-P energy: -43.944
tors. eta vs tors. theta energy: -82.965
Dist. restrs. and SS energy: 8.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -950.677534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.677534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.019108 (E_RNA)
where:
Base-Base interactions energy: -689.873
where: short stacking energy: -307.153
Base-Backbone interact. energy: -0.437
local terms energy: -274.709492
where:
bonds (distance) C4'-P energy: -47.908
bonds (distance) P-C4' energy: -38.487
flat angles C4'-P-C4' energy: -64.174
flat angles P-C4'-P energy: -30.817
tors. eta vs tors. theta energy: -93.323
Dist. restrs. and SS energy: 14.342 (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: 2
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1244.412609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.412609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.339383 (E_RNA)
where:
Base-Base interactions energy: -884.638
where: short stacking energy: -361.228
Base-Backbone interact. energy: -0.754
local terms energy: -359.947595
where:
bonds (distance) C4'-P energy: -65.717
bonds (distance) P-C4' energy: -65.032
flat angles C4'-P-C4' energy: -75.205
flat angles P-C4'-P energy: -48.052
tors. eta vs tors. theta energy: -105.941
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: 2, replica: 5
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1188.705009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.705009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.386465 (E_RNA)
where:
Base-Base interactions energy: -869.872
where: short stacking energy: -375.523
Base-Backbone interact. energy: 7.430
local terms energy: -326.944911
where:
bonds (distance) C4'-P energy: -59.989
bonds (distance) P-C4' energy: -49.144
flat angles C4'-P-C4' energy: -70.732
flat angles P-C4'-P energy: -43.392
tors. eta vs tors. theta energy: -103.687
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: 3, replica: 3
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -1148.464104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.464104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.137710 (E_RNA)
where:
Base-Base interactions energy: -842.704
where: short stacking energy: -340.713
Base-Backbone interact. energy: -1.190
local terms energy: -306.243407
where:
bonds (distance) C4'-P energy: -55.307
bonds (distance) P-C4' energy: -53.469
flat angles C4'-P-C4' energy: -52.969
flat angles P-C4'-P energy: -48.923
tors. eta vs tors. theta energy: -95.575
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: 4, replica: 4
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -1121.725953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.725953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.357658 (E_RNA)
where:
Base-Base interactions energy: -812.868
where: short stacking energy: -323.695
Base-Backbone interact. energy: -0.955
local terms energy: -314.534275
where:
bonds (distance) C4'-P energy: -60.540
bonds (distance) P-C4' energy: -45.321
flat angles C4'-P-C4' energy: -74.124
flat angles P-C4'-P energy: -44.550
tors. eta vs tors. theta energy: -89.998
Dist. restrs. and SS energy: 6.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -1150.609355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.609355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.190439 (E_RNA)
where:
Base-Base interactions energy: -808.920
where: short stacking energy: -332.103
Base-Backbone interact. energy: -0.460
local terms energy: -342.810803
where:
bonds (distance) C4'-P energy: -50.105
bonds (distance) P-C4' energy: -70.162
flat angles C4'-P-C4' energy: -67.879
flat angles P-C4'-P energy: -53.289
tors. eta vs tors. theta energy: -101.376
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: 6, replica: 6
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -1081.451012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.451012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.731690 (E_RNA)
where:
Base-Base interactions energy: -790.194
where: short stacking energy: -341.783
Base-Backbone interact. energy: -1.472
local terms energy: -293.065363
where:
bonds (distance) C4'-P energy: -38.107
bonds (distance) P-C4' energy: -47.021
flat angles C4'-P-C4' energy: -65.649
flat angles P-C4'-P energy: -49.045
tors. eta vs tors. theta energy: -93.243
Dist. restrs. and SS energy: 3.281 (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: 1
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -1005.177267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.177267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.903565 (E_RNA)
where:
Base-Base interactions energy: -715.522
where: short stacking energy: -306.008
Base-Backbone interact. energy: -0.091
local terms energy: -306.290166
where:
bonds (distance) C4'-P energy: -52.002
bonds (distance) P-C4' energy: -61.874
flat angles C4'-P-C4' energy: -64.502
flat angles P-C4'-P energy: -47.343
tors. eta vs tors. theta energy: -80.569
Dist. restrs. and SS energy: 16.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -1004.104775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.104775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.815524 (E_RNA)
where:
Base-Base interactions energy: -726.103
where: short stacking energy: -312.131
Base-Backbone interact. energy: -0.179
local terms energy: -291.533690
where:
bonds (distance) C4'-P energy: -49.617
bonds (distance) P-C4' energy: -50.503
flat angles C4'-P-C4' energy: -61.370
flat angles P-C4'-P energy: -38.422
tors. eta vs tors. theta energy: -91.622
Dist. restrs. and SS energy: 13.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -973.429231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.429231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.138116 (E_RNA)
where:
Base-Base interactions energy: -704.884
where: short stacking energy: -285.346
Base-Backbone interact. energy: 0.105
local terms energy: -274.358367
where:
bonds (distance) C4'-P energy: -43.788
bonds (distance) P-C4' energy: -53.737
flat angles C4'-P-C4' energy: -56.427
flat angles P-C4'-P energy: -37.794
tors. eta vs tors. theta energy: -82.613
Dist. restrs. and SS energy: 5.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -922.276016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.276016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.672642 (E_RNA)
where:
Base-Base interactions energy: -674.011
where: short stacking energy: -279.554
Base-Backbone interact. energy: -1.144
local terms energy: -256.517703
where:
bonds (distance) C4'-P energy: -43.654
bonds (distance) P-C4' energy: -32.332
flat angles C4'-P-C4' energy: -61.932
flat angles P-C4'-P energy: -39.054
tors. eta vs tors. theta energy: -79.546
Dist. restrs. and SS energy: 9.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -1257.872066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.872066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.577728 (E_RNA)
where:
Base-Base interactions energy: -908.083
where: short stacking energy: -380.106
Base-Backbone interact. energy: -0.787
local terms energy: -349.707639
where:
bonds (distance) C4'-P energy: -62.105
bonds (distance) P-C4' energy: -59.542
flat angles C4'-P-C4' energy: -71.291
flat angles P-C4'-P energy: -47.578
tors. eta vs tors. theta energy: -109.192
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: 2, replica: 5
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -1182.843531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.843531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.196219 (E_RNA)
where:
Base-Base interactions energy: -860.554
where: short stacking energy: -366.915
Base-Backbone interact. energy: 3.804
local terms energy: -326.446802
where:
bonds (distance) C4'-P energy: -57.946
bonds (distance) P-C4' energy: -56.572
flat angles C4'-P-C4' energy: -65.293
flat angles P-C4'-P energy: -45.711
tors. eta vs tors. theta energy: -100.925
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -1152.186562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.186562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.864414 (E_RNA)
where:
Base-Base interactions energy: -841.259
where: short stacking energy: -333.173
Base-Backbone interact. energy: -0.334
local terms energy: -312.271810
where:
bonds (distance) C4'-P energy: -44.498
bonds (distance) P-C4' energy: -55.323
flat angles C4'-P-C4' energy: -66.288
flat angles P-C4'-P energy: -48.698
tors. eta vs tors. theta energy: -97.465
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -1156.122618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.122618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.356588 (E_RNA)
where:
Base-Base interactions energy: -842.579
where: short stacking energy: -353.425
Base-Backbone interact. energy: -0.806
local terms energy: -315.972063
where:
bonds (distance) C4'-P energy: -51.974
bonds (distance) P-C4' energy: -58.879
flat angles C4'-P-C4' energy: -62.550
flat angles P-C4'-P energy: -41.663
tors. eta vs tors. theta energy: -100.906
Dist. restrs. and SS energy: 3.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -1144.502817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.502817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.150465 (E_RNA)
where:
Base-Base interactions energy: -820.713
where: short stacking energy: -348.855
Base-Backbone interact. energy: -2.373
local terms energy: -325.064352
where:
bonds (distance) C4'-P energy: -60.494
bonds (distance) P-C4' energy: -50.531
flat angles C4'-P-C4' energy: -67.469
flat angles P-C4'-P energy: -47.266
tors. eta vs tors. theta energy: -99.304
Dist. restrs. and SS energy: 3.648 (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: 6
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -1106.014726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.014726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.682942 (E_RNA)
where:
Base-Base interactions energy: -784.536
where: short stacking energy: -322.893
Base-Backbone interact. energy: -0.434
local terms energy: -325.712630
where:
bonds (distance) C4'-P energy: -53.215
bonds (distance) P-C4' energy: -54.297
flat angles C4'-P-C4' energy: -68.864
flat angles P-C4'-P energy: -43.102
tors. eta vs tors. theta energy: -106.235
Dist. restrs. and SS energy: 4.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -1034.373956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.373956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.456408 (E_RNA)
where:
Base-Base interactions energy: -743.607
where: short stacking energy: -320.666
Base-Backbone interact. energy: -0.107
local terms energy: -307.741932
where:
bonds (distance) C4'-P energy: -44.061
bonds (distance) P-C4' energy: -66.592
flat angles C4'-P-C4' energy: -59.567
flat angles P-C4'-P energy: -46.554
tors. eta vs tors. theta energy: -90.968
Dist. restrs. and SS energy: 17.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -1004.909661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.909661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.440344 (E_RNA)
where:
Base-Base interactions energy: -711.114
where: short stacking energy: -299.929
Base-Backbone interact. energy: -1.507
local terms energy: -299.819577
where:
bonds (distance) C4'-P energy: -49.219
bonds (distance) P-C4' energy: -49.267
flat angles C4'-P-C4' energy: -66.471
flat angles P-C4'-P energy: -48.555
tors. eta vs tors. theta energy: -86.307
Dist. restrs. and SS energy: 7.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -983.852546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.852546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.230208 (E_RNA)
where:
Base-Base interactions energy: -709.211
where: short stacking energy: -310.669
Base-Backbone interact. energy: 0.090
local terms energy: -283.108817
where:
bonds (distance) C4'-P energy: -49.863
bonds (distance) P-C4' energy: -49.372
flat angles C4'-P-C4' energy: -59.447
flat angles P-C4'-P energy: -41.563
tors. eta vs tors. theta energy: -82.864
Dist. restrs. and SS energy: 8.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -924.102426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.102426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.465697 (E_RNA)
where:
Base-Base interactions energy: -686.245
where: short stacking energy: -294.183
Base-Backbone interact. energy: -0.554
local terms energy: -247.666074
where:
bonds (distance) C4'-P energy: -50.317
bonds (distance) P-C4' energy: -42.018
flat angles C4'-P-C4' energy: -52.472
flat angles P-C4'-P energy: -24.314
tors. eta vs tors. theta energy: -78.545
Dist. restrs. and SS energy: 10.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1259.169621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.169621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.900707 (E_RNA)
where:
Base-Base interactions energy: -905.040
where: short stacking energy: -390.631
Base-Backbone interact. energy: -0.176
local terms energy: -354.684861
where:
bonds (distance) C4'-P energy: -63.097
bonds (distance) P-C4' energy: -68.659
flat angles C4'-P-C4' energy: -68.270
flat angles P-C4'-P energy: -42.222
tors. eta vs tors. theta energy: -112.437
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: 5
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -1197.057186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.057186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.760094 (E_RNA)
where:
Base-Base interactions energy: -858.357
where: short stacking energy: -354.917
Base-Backbone interact. energy: 0.185
local terms energy: -339.588179
where:
bonds (distance) C4'-P energy: -58.835
bonds (distance) P-C4' energy: -58.349
flat angles C4'-P-C4' energy: -71.116
flat angles P-C4'-P energy: -50.726
tors. eta vs tors. theta energy: -100.563
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: 3, replica: 3
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -1153.923683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.923683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.100552 (E_RNA)
where:
Base-Base interactions energy: -811.141
where: short stacking energy: -317.859
Base-Backbone interact. energy: -1.126
local terms energy: -345.833217
where:
bonds (distance) C4'-P energy: -60.323
bonds (distance) P-C4' energy: -68.361
flat angles C4'-P-C4' energy: -67.440
flat angles P-C4'-P energy: -52.929
tors. eta vs tors. theta energy: -96.780
Dist. restrs. and SS energy: 4.177 (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: 4
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -1130.020720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.020720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.763119 (E_RNA)
where:
Base-Base interactions energy: -824.288
where: short stacking energy: -332.557
Base-Backbone interact. energy: -0.977
local terms energy: -310.497973
where:
bonds (distance) C4'-P energy: -62.399
bonds (distance) P-C4' energy: -46.637
flat angles C4'-P-C4' energy: -68.038
flat angles P-C4'-P energy: -39.865
tors. eta vs tors. theta energy: -93.559
Dist. restrs. and SS energy: 5.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -1124.296667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.296667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.105783 (E_RNA)
where:
Base-Base interactions energy: -822.100
where: short stacking energy: -348.392
Base-Backbone interact. energy: -0.793
local terms energy: -303.212664
where:
bonds (distance) C4'-P energy: -43.900
bonds (distance) P-C4' energy: -56.852
flat angles C4'-P-C4' energy: -68.669
flat angles P-C4'-P energy: -47.939
tors. eta vs tors. theta energy: -85.852
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -1060.555914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.555914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.254140 (E_RNA)
where:
Base-Base interactions energy: -780.816
where: short stacking energy: -321.544
Base-Backbone interact. energy: -0.700
local terms energy: -283.737511
where:
bonds (distance) C4'-P energy: -54.668
bonds (distance) P-C4' energy: -53.043
flat angles C4'-P-C4' energy: -55.282
flat angles P-C4'-P energy: -29.907
tors. eta vs tors. theta energy: -90.838
Dist. restrs. and SS energy: 4.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -996.441264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.441264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.950169 (E_RNA)
where:
Base-Base interactions energy: -715.597
where: short stacking energy: -299.251
Base-Backbone interact. energy: -1.062
local terms energy: -292.291904
where:
bonds (distance) C4'-P energy: -49.392
bonds (distance) P-C4' energy: -52.432
flat angles C4'-P-C4' energy: -62.327
flat angles P-C4'-P energy: -43.279
tors. eta vs tors. theta energy: -84.862
Dist. restrs. and SS energy: 12.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -1007.950995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.950995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.292542 (E_RNA)
where:
Base-Base interactions energy: -716.990
where: short stacking energy: -302.414
Base-Backbone interact. energy: 1.009
local terms energy: -297.311701
where:
bonds (distance) C4'-P energy: -48.347
bonds (distance) P-C4' energy: -60.428
flat angles C4'-P-C4' energy: -61.100
flat angles P-C4'-P energy: -38.265
tors. eta vs tors. theta energy: -89.172
Dist. restrs. and SS energy: 5.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -939.491841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.491841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.564269 (E_RNA)
where:
Base-Base interactions energy: -692.210
where: short stacking energy: -287.365
Base-Backbone interact. energy: -0.443
local terms energy: -263.911045
where:
bonds (distance) C4'-P energy: -38.841
bonds (distance) P-C4' energy: -49.486
flat angles C4'-P-C4' energy: -60.517
flat angles P-C4'-P energy: -38.394
tors. eta vs tors. theta energy: -76.674
Dist. restrs. and SS energy: 17.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -924.072704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.072704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.639023 (E_RNA)
where:
Base-Base interactions energy: -668.909
where: short stacking energy: -285.797
Base-Backbone interact. energy: -0.464
local terms energy: -262.266507
where:
bonds (distance) C4'-P energy: -54.153
bonds (distance) P-C4' energy: -52.501
flat angles C4'-P-C4' energy: -49.028
flat angles P-C4'-P energy: -33.342
tors. eta vs tors. theta energy: -73.243
Dist. restrs. and SS energy: 7.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1264.361207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.361207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.153396 (E_RNA)
where:
Base-Base interactions energy: -901.409
where: short stacking energy: -388.657
Base-Backbone interact. energy: -0.383
local terms energy: -363.362159
where:
bonds (distance) C4'-P energy: -62.638
bonds (distance) P-C4' energy: -64.286
flat angles C4'-P-C4' energy: -70.550
flat angles P-C4'-P energy: -52.781
tors. eta vs tors. theta energy: -113.107
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: 2, replica: 5
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -1186.842118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.842118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.897646 (E_RNA)
where:
Base-Base interactions energy: -842.748
where: short stacking energy: -353.347
Base-Backbone interact. energy: -0.377
local terms energy: -344.772749
where:
bonds (distance) C4'-P energy: -61.572
bonds (distance) P-C4' energy: -53.460
flat angles C4'-P-C4' energy: -74.216
flat angles P-C4'-P energy: -54.029
tors. eta vs tors. theta energy: -101.495
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: 3, replica: 3
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -1142.138783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.138783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.857169 (E_RNA)
where:
Base-Base interactions energy: -824.633
where: short stacking energy: -345.403
Base-Backbone interact. energy: -1.209
local terms energy: -319.015326
where:
bonds (distance) C4'-P energy: -53.950
bonds (distance) P-C4' energy: -54.826
flat angles C4'-P-C4' energy: -68.891
flat angles P-C4'-P energy: -46.157
tors. eta vs tors. theta energy: -95.191
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -1166.933891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.933891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.453796 (E_RNA)
where:
Base-Base interactions energy: -836.522
where: short stacking energy: -340.543
Base-Backbone interact. energy: -0.860
local terms energy: -331.072538
where:
bonds (distance) C4'-P energy: -58.562
bonds (distance) P-C4' energy: -63.809
flat angles C4'-P-C4' energy: -69.864
flat angles P-C4'-P energy: -43.717
tors. eta vs tors. theta energy: -95.121
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: 5, replica: 4
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -1104.567298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.567298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.512966 (E_RNA)
where:
Base-Base interactions energy: -794.096
where: short stacking energy: -328.367
Base-Backbone interact. energy: -1.206
local terms energy: -316.211149
where:
bonds (distance) C4'-P energy: -57.263
bonds (distance) P-C4' energy: -50.569
flat angles C4'-P-C4' energy: -66.727
flat angles P-C4'-P energy: -48.614
tors. eta vs tors. theta energy: -93.038
Dist. restrs. and SS energy: 6.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -1093.825121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.825121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.070216 (E_RNA)
where:
Base-Base interactions energy: -780.053
where: short stacking energy: -337.844
Base-Backbone interact. energy: -1.577
local terms energy: -316.439741
where:
bonds (distance) C4'-P energy: -55.276
bonds (distance) P-C4' energy: -46.571
flat angles C4'-P-C4' energy: -71.609
flat angles P-C4'-P energy: -47.692
tors. eta vs tors. theta energy: -95.291
Dist. restrs. and SS energy: 4.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -1009.081983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.081983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.943006 (E_RNA)
where:
Base-Base interactions energy: -745.277
where: short stacking energy: -314.954
Base-Backbone interact. energy: -0.883
local terms energy: -272.783201
where:
bonds (distance) C4'-P energy: -32.123
bonds (distance) P-C4' energy: -54.391
flat angles C4'-P-C4' energy: -59.622
flat angles P-C4'-P energy: -39.518
tors. eta vs tors. theta energy: -87.129
Dist. restrs. and SS energy: 9.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -992.682063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.682063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.002966 (E_RNA)
where:
Base-Base interactions energy: -729.721
where: short stacking energy: -307.521
Base-Backbone interact. energy: -0.312
local terms energy: -265.969993
where:
bonds (distance) C4'-P energy: -40.133
bonds (distance) P-C4' energy: -41.329
flat angles C4'-P-C4' energy: -64.541
flat angles P-C4'-P energy: -39.123
tors. eta vs tors. theta energy: -80.844
Dist. restrs. and SS energy: 3.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -1001.593970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.593970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.372012 (E_RNA)
where:
Base-Base interactions energy: -714.833
where: short stacking energy: -280.664
Base-Backbone interact. energy: -1.126
local terms energy: -291.412516
where:
bonds (distance) C4'-P energy: -53.591
bonds (distance) P-C4' energy: -54.942
flat angles C4'-P-C4' energy: -65.143
flat angles P-C4'-P energy: -36.023
tors. eta vs tors. theta energy: -81.714
Dist. restrs. and SS energy: 5.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -936.977659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.977659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.899020 (E_RNA)
where:
Base-Base interactions energy: -667.580
where: short stacking energy: -266.414
Base-Backbone interact. energy: -1.337
local terms energy: -273.982789
where:
bonds (distance) C4'-P energy: -58.970
bonds (distance) P-C4' energy: -46.636
flat angles C4'-P-C4' energy: -59.729
flat angles P-C4'-P energy: -35.058
tors. eta vs tors. theta energy: -73.589
Dist. restrs. and SS energy: 5.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1262.524753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.524753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.317325 (E_RNA)
where:
Base-Base interactions energy: -892.635
where: short stacking energy: -384.971
Base-Backbone interact. energy: -0.095
local terms energy: -370.587181
where:
bonds (distance) C4'-P energy: -66.431
bonds (distance) P-C4' energy: -67.185
flat angles C4'-P-C4' energy: -75.002
flat angles P-C4'-P energy: -46.835
tors. eta vs tors. theta energy: -115.135
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: 2, replica: 5
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -1197.030883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.030883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.137395 (E_RNA)
where:
Base-Base interactions energy: -853.632
where: short stacking energy: -356.217
Base-Backbone interact. energy: -0.086
local terms energy: -344.419972
where:
bonds (distance) C4'-P energy: -52.850
bonds (distance) P-C4' energy: -64.240
flat angles C4'-P-C4' energy: -70.913
flat angles P-C4'-P energy: -52.625
tors. eta vs tors. theta energy: -103.793
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: 3, replica: 8
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -1168.822158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.822158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.258183 (E_RNA)
where:
Base-Base interactions energy: -848.114
where: short stacking energy: -345.430
Base-Backbone interact. energy: -1.899
local terms energy: -320.245413
where:
bonds (distance) C4'-P energy: -54.893
bonds (distance) P-C4' energy: -58.477
flat angles C4'-P-C4' energy: -68.224
flat angles P-C4'-P energy: -47.046
tors. eta vs tors. theta energy: -91.606
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: 4, replica: 3
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -1135.717282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.717282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.991579 (E_RNA)
where:
Base-Base interactions energy: -823.370
where: short stacking energy: -338.024
Base-Backbone interact. energy: -1.439
local terms energy: -316.182497
where:
bonds (distance) C4'-P energy: -60.690
bonds (distance) P-C4' energy: -55.827
flat angles C4'-P-C4' energy: -64.307
flat angles P-C4'-P energy: -37.021
tors. eta vs tors. theta energy: -98.337
Dist. restrs. and SS energy: 5.274 (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: 6
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -1142.171088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.171088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.457691 (E_RNA)
where:
Base-Base interactions energy: -825.584
where: short stacking energy: -348.841
Base-Backbone interact. energy: 0.516
local terms energy: -319.389549
where:
bonds (distance) C4'-P energy: -54.295
bonds (distance) P-C4' energy: -55.440
flat angles C4'-P-C4' energy: -59.496
flat angles P-C4'-P energy: -50.387
tors. eta vs tors. theta energy: -99.773
Dist. restrs. and SS energy: 2.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -1090.489598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.489598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.532603 (E_RNA)
where:
Base-Base interactions energy: -778.681
where: short stacking energy: -312.564
Base-Backbone interact. energy: -0.684
local terms energy: -318.166851
where:
bonds (distance) C4'-P energy: -56.449
bonds (distance) P-C4' energy: -58.352
flat angles C4'-P-C4' energy: -71.486
flat angles P-C4'-P energy: -43.744
tors. eta vs tors. theta energy: -88.137
Dist. restrs. and SS energy: 7.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -1016.456097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.456097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.343818 (E_RNA)
where:
Base-Base interactions energy: -716.558
where: short stacking energy: -304.013
Base-Backbone interact. energy: -1.924
local terms energy: -303.861339
where:
bonds (distance) C4'-P energy: -52.009
bonds (distance) P-C4' energy: -62.489
flat angles C4'-P-C4' energy: -67.254
flat angles P-C4'-P energy: -43.623
tors. eta vs tors. theta energy: -78.486
Dist. restrs. and SS energy: 5.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -995.459574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.459574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.785165 (E_RNA)
where:
Base-Base interactions energy: -723.253
where: short stacking energy: -282.648
Base-Backbone interact. energy: 1.816
local terms energy: -282.348370
where:
bonds (distance) C4'-P energy: -50.943
bonds (distance) P-C4' energy: -48.922
flat angles C4'-P-C4' energy: -63.887
flat angles P-C4'-P energy: -37.873
tors. eta vs tors. theta energy: -80.723
Dist. restrs. and SS energy: 8.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -988.994866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.994866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.124088 (E_RNA)
where:
Base-Base interactions energy: -708.390
where: short stacking energy: -295.655
Base-Backbone interact. energy: -1.034
local terms energy: -282.699534
where:
bonds (distance) C4'-P energy: -39.498
bonds (distance) P-C4' energy: -60.109
flat angles C4'-P-C4' energy: -61.052
flat angles P-C4'-P energy: -33.856
tors. eta vs tors. theta energy: -88.185
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: 10, replica: 9
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -936.171986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.171986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.182860 (E_RNA)
where:
Base-Base interactions energy: -680.257
where: short stacking energy: -278.373
Base-Backbone interact. energy: -0.349
local terms energy: -265.577047
where:
bonds (distance) C4'-P energy: -44.700
bonds (distance) P-C4' energy: -50.407
flat angles C4'-P-C4' energy: -54.421
flat angles P-C4'-P energy: -41.503
tors. eta vs tors. theta energy: -74.547
Dist. restrs. and SS energy: 10.011 (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: 2
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1260.971781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.971781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.783741 (E_RNA)
where:
Base-Base interactions energy: -900.053
where: short stacking energy: -391.911
Base-Backbone interact. energy: -0.381
local terms energy: -361.349784
where:
bonds (distance) C4'-P energy: -61.053
bonds (distance) P-C4' energy: -62.888
flat angles C4'-P-C4' energy: -70.268
flat angles P-C4'-P energy: -54.797
tors. eta vs tors. theta energy: -112.344
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: 2, replica: 5
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -1200.944315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.944315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.575947 (E_RNA)
where:
Base-Base interactions energy: -862.441
where: short stacking energy: -368.893
Base-Backbone interact. energy: -0.536
local terms energy: -338.599220
where:
bonds (distance) C4'-P energy: -59.713
bonds (distance) P-C4' energy: -52.073
flat angles C4'-P-C4' energy: -76.041
flat angles P-C4'-P energy: -48.005
tors. eta vs tors. theta energy: -102.767
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: 8
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -1164.928340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.928340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.445977 (E_RNA)
where:
Base-Base interactions energy: -831.654
where: short stacking energy: -337.280
Base-Backbone interact. energy: 1.191
local terms energy: -335.983336
where:
bonds (distance) C4'-P energy: -54.147
bonds (distance) P-C4' energy: -64.732
flat angles C4'-P-C4' energy: -73.438
flat angles P-C4'-P energy: -53.512
tors. eta vs tors. theta energy: -90.154
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -1143.916706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.916706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.781434 (E_RNA)
where:
Base-Base interactions energy: -817.733
where: short stacking energy: -349.693
Base-Backbone interact. energy: -0.439
local terms energy: -326.609451
where:
bonds (distance) C4'-P energy: -62.216
bonds (distance) P-C4' energy: -58.465
flat angles C4'-P-C4' energy: -61.757
flat angles P-C4'-P energy: -45.388
tors. eta vs tors. theta energy: -98.784
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: 5, replica: 3
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -1106.478540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.478540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.509357 (E_RNA)
where:
Base-Base interactions energy: -798.823
where: short stacking energy: -335.339
Base-Backbone interact. energy: -1.441
local terms energy: -310.246072
where:
bonds (distance) C4'-P energy: -59.947
bonds (distance) P-C4' energy: -56.201
flat angles C4'-P-C4' energy: -63.832
flat angles P-C4'-P energy: -41.450
tors. eta vs tors. theta energy: -88.816
Dist. restrs. and SS energy: 4.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -1095.549943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.549943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.109567 (E_RNA)
where:
Base-Base interactions energy: -791.061
where: short stacking energy: -318.975
Base-Backbone interact. energy: -1.194
local terms energy: -307.854373
where:
bonds (distance) C4'-P energy: -54.540
bonds (distance) P-C4' energy: -52.443
flat angles C4'-P-C4' energy: -64.006
flat angles P-C4'-P energy: -45.554
tors. eta vs tors. theta energy: -91.310
Dist. restrs. and SS energy: 4.560 (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: 10
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -1013.501284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.501284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.614544 (E_RNA)
where:
Base-Base interactions energy: -746.817
where: short stacking energy: -312.040
Base-Backbone interact. energy: -0.568
local terms energy: -270.230079
where:
bonds (distance) C4'-P energy: -40.326
bonds (distance) P-C4' energy: -49.660
flat angles C4'-P-C4' energy: -62.990
flat angles P-C4'-P energy: -37.013
tors. eta vs tors. theta energy: -80.242
Dist. restrs. and SS energy: 4.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -1007.149623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.149623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.839408 (E_RNA)
where:
Base-Base interactions energy: -722.767
where: short stacking energy: -303.445
Base-Backbone interact. energy: 1.289
local terms energy: -294.361696
where:
bonds (distance) C4'-P energy: -48.140
bonds (distance) P-C4' energy: -56.505
flat angles C4'-P-C4' energy: -70.468
flat angles P-C4'-P energy: -32.195
tors. eta vs tors. theta energy: -87.054
Dist. restrs. and SS energy: 8.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -953.396617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.396617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.531696 (E_RNA)
where:
Base-Base interactions energy: -693.824
where: short stacking energy: -303.790
Base-Backbone interact. energy: 0.477
local terms energy: -271.184574
where:
bonds (distance) C4'-P energy: -48.405
bonds (distance) P-C4' energy: -56.602
flat angles C4'-P-C4' energy: -49.463
flat angles P-C4'-P energy: -35.568
tors. eta vs tors. theta energy: -81.147
Dist. restrs. and SS energy: 11.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -949.417379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.417379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.310993 (E_RNA)
where:
Base-Base interactions energy: -677.263
where: short stacking energy: -300.400
Base-Backbone interact. energy: 3.553
local terms energy: -285.600737
where:
bonds (distance) C4'-P energy: -52.493
bonds (distance) P-C4' energy: -47.252
flat angles C4'-P-C4' energy: -63.176
flat angles P-C4'-P energy: -37.451
tors. eta vs tors. theta energy: -85.228
Dist. restrs. and SS energy: 9.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1258.350329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.350329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.014848 (E_RNA)
where:
Base-Base interactions energy: -895.153
where: short stacking energy: -392.083
Base-Backbone interact. energy: -0.560
local terms energy: -363.302367
where:
bonds (distance) C4'-P energy: -53.325
bonds (distance) P-C4' energy: -66.568
flat angles C4'-P-C4' energy: -81.050
flat angles P-C4'-P energy: -49.104
tors. eta vs tors. theta energy: -113.255
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: 5
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -1216.068627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.068627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.355606 (E_RNA)
where:
Base-Base interactions energy: -878.825
where: short stacking energy: -359.067
Base-Backbone interact. energy: -1.606
local terms energy: -335.924504
where:
bonds (distance) C4'-P energy: -59.166
bonds (distance) P-C4' energy: -60.434
flat angles C4'-P-C4' energy: -74.301
flat angles P-C4'-P energy: -44.740
tors. eta vs tors. theta energy: -97.284
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: 6
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -1173.795491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.795491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.937830 (E_RNA)
where:
Base-Base interactions energy: -842.845
where: short stacking energy: -365.825
Base-Backbone interact. energy: -0.108
local terms energy: -333.984616
where:
bonds (distance) C4'-P energy: -59.062
bonds (distance) P-C4' energy: -58.495
flat angles C4'-P-C4' energy: -63.994
flat angles P-C4'-P energy: -49.198
tors. eta vs tors. theta energy: -103.236
Dist. restrs. and SS energy: 3.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -1158.601066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.601066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.211319 (E_RNA)
where:
Base-Base interactions energy: -827.515
where: short stacking energy: -351.013
Base-Backbone interact. energy: 1.563
local terms energy: -334.259565
where:
bonds (distance) C4'-P energy: -60.733
bonds (distance) P-C4' energy: -58.420
flat angles C4'-P-C4' energy: -67.744
flat angles P-C4'-P energy: -49.229
tors. eta vs tors. theta energy: -98.134
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -1086.851308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.851308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.091790 (E_RNA)
where:
Base-Base interactions energy: -773.525
where: short stacking energy: -320.033
Base-Backbone interact. energy: -1.609
local terms energy: -314.957793
where:
bonds (distance) C4'-P energy: -58.294
bonds (distance) P-C4' energy: -55.357
flat angles C4'-P-C4' energy: -64.225
flat angles P-C4'-P energy: -38.903
tors. eta vs tors. theta energy: -98.179
Dist. restrs. and SS energy: 3.240 (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: 66
Temperature: 1.150000
Total energy: -1100.492717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.492717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.571633 (E_RNA)
where:
Base-Base interactions energy: -777.957
where: short stacking energy: -324.056
Base-Backbone interact. energy: -0.435
local terms energy: -329.180149
where:
bonds (distance) C4'-P energy: -54.478
bonds (distance) P-C4' energy: -53.734
flat angles C4'-P-C4' energy: -66.404
flat angles P-C4'-P energy: -52.131
tors. eta vs tors. theta energy: -102.433
Dist. restrs. and SS energy: 7.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -1026.350779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.350779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.197838 (E_RNA)
where:
Base-Base interactions energy: -739.284
where: short stacking energy: -309.610
Base-Backbone interact. energy: 1.498
local terms energy: -297.412193
where:
bonds (distance) C4'-P energy: -57.805
bonds (distance) P-C4' energy: -49.778
flat angles C4'-P-C4' energy: -61.105
flat angles P-C4'-P energy: -37.941
tors. eta vs tors. theta energy: -90.784
Dist. restrs. and SS energy: 8.847 (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: 10
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -992.398906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.398906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.760581 (E_RNA)
where:
Base-Base interactions energy: -710.391
where: short stacking energy: -291.362
Base-Backbone interact. energy: -1.031
local terms energy: -284.338760
where:
bonds (distance) C4'-P energy: -41.689
bonds (distance) P-C4' energy: -56.384
flat angles C4'-P-C4' energy: -61.673
flat angles P-C4'-P energy: -42.248
tors. eta vs tors. theta energy: -82.345
Dist. restrs. and SS energy: 3.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -951.444637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.444637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.262969 (E_RNA)
where:
Base-Base interactions energy: -697.348
where: short stacking energy: -288.847
Base-Backbone interact. energy: -0.687
local terms energy: -259.228094
where:
bonds (distance) C4'-P energy: -42.233
bonds (distance) P-C4' energy: -53.286
flat angles C4'-P-C4' energy: -56.179
flat angles P-C4'-P energy: -27.115
tors. eta vs tors. theta energy: -80.414
Dist. restrs. and SS energy: 5.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -896.211502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.211502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.877466 (E_RNA)
where:
Base-Base interactions energy: -623.257
where: short stacking energy: -254.356
Base-Backbone interact. energy: 0.120
local terms energy: -288.740596
where:
bonds (distance) C4'-P energy: -51.667
bonds (distance) P-C4' energy: -63.756
flat angles C4'-P-C4' energy: -60.941
flat angles P-C4'-P energy: -36.483
tors. eta vs tors. theta energy: -75.894
Dist. restrs. and SS energy: 15.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1256.825174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.825174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.478770 (E_RNA)
where:
Base-Base interactions energy: -897.105
where: short stacking energy: -382.069
Base-Backbone interact. energy: -1.495
local terms energy: -358.878258
where:
bonds (distance) C4'-P energy: -54.236
bonds (distance) P-C4' energy: -67.970
flat angles C4'-P-C4' energy: -71.636
flat angles P-C4'-P energy: -51.786
tors. eta vs tors. theta energy: -113.251
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -1207.096982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.096982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.072888 (E_RNA)
where:
Base-Base interactions energy: -861.871
where: short stacking energy: -370.781
Base-Backbone interact. energy: 0.437
local terms energy: -346.639000
where:
bonds (distance) C4'-P energy: -60.257
bonds (distance) P-C4' energy: -57.448
flat angles C4'-P-C4' energy: -69.705
flat angles P-C4'-P energy: -54.714
tors. eta vs tors. theta energy: -104.514
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: 6
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -1176.090637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.090637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.628927 (E_RNA)
where:
Base-Base interactions energy: -835.589
where: short stacking energy: -344.504
Base-Backbone interact. energy: -0.931
local terms energy: -341.108910
where:
bonds (distance) C4'-P energy: -56.922
bonds (distance) P-C4' energy: -66.703
flat angles C4'-P-C4' energy: -66.461
flat angles P-C4'-P energy: -47.525
tors. eta vs tors. theta energy: -103.497
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: 4, replica: 8
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -1170.956231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.956231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.575116 (E_RNA)
where:
Base-Base interactions energy: -845.680
where: short stacking energy: -350.045
Base-Backbone interact. energy: 6.703
local terms energy: -333.598268
where:
bonds (distance) C4'-P energy: -58.609
bonds (distance) P-C4' energy: -59.392
flat angles C4'-P-C4' energy: -73.376
flat angles P-C4'-P energy: -45.207
tors. eta vs tors. theta energy: -97.015
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -1100.202797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.202797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.106263 (E_RNA)
where:
Base-Base interactions energy: -791.919
where: short stacking energy: -339.121
Base-Backbone interact. energy: -1.940
local terms energy: -311.247478
where:
bonds (distance) C4'-P energy: -49.167
bonds (distance) P-C4' energy: -60.984
flat angles C4'-P-C4' energy: -59.186
flat angles P-C4'-P energy: -47.509
tors. eta vs tors. theta energy: -94.402
Dist. restrs. and SS energy: 4.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -1089.177413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.177413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.681127 (E_RNA)
where:
Base-Base interactions energy: -788.797
where: short stacking energy: -308.300
Base-Backbone interact. energy: -0.747
local terms energy: -301.137451
where:
bonds (distance) C4'-P energy: -56.211
bonds (distance) P-C4' energy: -51.346
flat angles C4'-P-C4' energy: -60.847
flat angles P-C4'-P energy: -53.913
tors. eta vs tors. theta energy: -78.821
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -1026.614001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.614001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.350055 (E_RNA)
where:
Base-Base interactions energy: -729.037
where: short stacking energy: -325.925
Base-Backbone interact. energy: 1.628
local terms energy: -307.941355
where:
bonds (distance) C4'-P energy: -56.561
bonds (distance) P-C4' energy: -44.931
flat angles C4'-P-C4' energy: -61.493
flat angles P-C4'-P energy: -48.078
tors. eta vs tors. theta energy: -96.878
Dist. restrs. and SS energy: 8.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -978.079416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.079416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.419538 (E_RNA)
where:
Base-Base interactions energy: -709.379
where: short stacking energy: -308.152
Base-Backbone interact. energy: -1.609
local terms energy: -277.432484
where:
bonds (distance) C4'-P energy: -51.548
bonds (distance) P-C4' energy: -37.889
flat angles C4'-P-C4' energy: -61.655
flat angles P-C4'-P energy: -39.207
tors. eta vs tors. theta energy: -87.132
Dist. restrs. and SS energy: 10.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -971.059871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.059871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.827108 (E_RNA)
where:
Base-Base interactions energy: -709.823
where: short stacking energy: -291.663
Base-Backbone interact. energy: -0.556
local terms energy: -264.447693
where:
bonds (distance) C4'-P energy: -50.522
bonds (distance) P-C4' energy: -46.419
flat angles C4'-P-C4' energy: -54.126
flat angles P-C4'-P energy: -35.262
tors. eta vs tors. theta energy: -78.118
Dist. restrs. and SS energy: 3.767 (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: 9
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -890.347789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.347789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.423620 (E_RNA)
where:
Base-Base interactions energy: -636.573
where: short stacking energy: -245.887
Base-Backbone interact. energy: -0.305
local terms energy: -259.546143
where:
bonds (distance) C4'-P energy: -44.196
bonds (distance) P-C4' energy: -45.436
flat angles C4'-P-C4' energy: -63.225
flat angles P-C4'-P energy: -32.250
tors. eta vs tors. theta energy: -74.439
Dist. restrs. and SS energy: 6.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1261.325928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.325928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.915989 (E_RNA)
where:
Base-Base interactions energy: -898.994
where: short stacking energy: -388.342
Base-Backbone interact. energy: -1.028
local terms energy: -361.893453
where:
bonds (distance) C4'-P energy: -57.416
bonds (distance) P-C4' energy: -64.506
flat angles C4'-P-C4' energy: -70.932
flat angles P-C4'-P energy: -54.372
tors. eta vs tors. theta energy: -114.668
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -1181.313529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.313529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.681727 (E_RNA)
where:
Base-Base interactions energy: -834.862
where: short stacking energy: -358.694
Base-Backbone interact. energy: 3.090
local terms energy: -350.909059
where:
bonds (distance) C4'-P energy: -60.925
bonds (distance) P-C4' energy: -62.469
flat angles C4'-P-C4' energy: -70.198
flat angles P-C4'-P energy: -51.523
tors. eta vs tors. theta energy: -105.794
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -1177.938828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.938828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.905463 (E_RNA)
where:
Base-Base interactions energy: -846.702
where: short stacking energy: -350.816
Base-Backbone interact. energy: -1.005
local terms energy: -332.198728
where:
bonds (distance) C4'-P energy: -55.790
bonds (distance) P-C4' energy: -59.328
flat angles C4'-P-C4' energy: -70.940
flat angles P-C4'-P energy: -46.330
tors. eta vs tors. theta energy: -99.810
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -1149.643312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.643312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.550701 (E_RNA)
where:
Base-Base interactions energy: -826.127
where: short stacking energy: -354.702
Base-Backbone interact. energy: -0.719
local terms energy: -325.704960
where:
bonds (distance) C4'-P energy: -57.814
bonds (distance) P-C4' energy: -57.161
flat angles C4'-P-C4' energy: -58.262
flat angles P-C4'-P energy: -48.845
tors. eta vs tors. theta energy: -103.624
Dist. restrs. and SS energy: 2.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -1121.094666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.094666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.355492 (E_RNA)
where:
Base-Base interactions energy: -810.409
where: short stacking energy: -321.876
Base-Backbone interact. energy: -1.643
local terms energy: -312.302731
where:
bonds (distance) C4'-P energy: -59.366
bonds (distance) P-C4' energy: -57.634
flat angles C4'-P-C4' energy: -58.912
flat angles P-C4'-P energy: -45.135
tors. eta vs tors. theta energy: -91.256
Dist. restrs. and SS energy: 3.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -1088.157689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.157689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.073787 (E_RNA)
where:
Base-Base interactions energy: -807.736
where: short stacking energy: -341.738
Base-Backbone interact. energy: -1.067
local terms energy: -284.271168
where:
bonds (distance) C4'-P energy: -40.268
bonds (distance) P-C4' energy: -47.323
flat angles C4'-P-C4' energy: -60.369
flat angles P-C4'-P energy: -42.828
tors. eta vs tors. theta energy: -93.483
Dist. restrs. and SS energy: 4.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -1024.510780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.510780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.064584 (E_RNA)
where:
Base-Base interactions energy: -726.742
where: short stacking energy: -313.634
Base-Backbone interact. energy: 2.109
local terms energy: -313.431975
where:
bonds (distance) C4'-P energy: -57.940
bonds (distance) P-C4' energy: -50.751
flat angles C4'-P-C4' energy: -61.998
flat angles P-C4'-P energy: -44.902
tors. eta vs tors. theta energy: -97.842
Dist. restrs. and SS energy: 13.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -1000.073581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.073581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.571233 (E_RNA)
where:
Base-Base interactions energy: -720.395
where: short stacking energy: -318.521
Base-Backbone interact. energy: 0.277
local terms energy: -294.453146
where:
bonds (distance) C4'-P energy: -47.235
bonds (distance) P-C4' energy: -59.153
flat angles C4'-P-C4' energy: -59.535
flat angles P-C4'-P energy: -38.246
tors. eta vs tors. theta energy: -90.284
Dist. restrs. and SS energy: 14.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -1016.797502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.797502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.030855 (E_RNA)
where:
Base-Base interactions energy: -739.150
where: short stacking energy: -309.023
Base-Backbone interact. energy: -2.121
local terms energy: -277.760535
where:
bonds (distance) C4'-P energy: -47.968
bonds (distance) P-C4' energy: -53.098
flat angles C4'-P-C4' energy: -62.377
flat angles P-C4'-P energy: -33.800
tors. eta vs tors. theta energy: -80.517
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: 10, replica: 9
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -890.594519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.594519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.186663 (E_RNA)
where:
Base-Base interactions energy: -634.921
where: short stacking energy: -257.855
Base-Backbone interact. energy: -0.193
local terms energy: -263.072717
where:
bonds (distance) C4'-P energy: -41.301
bonds (distance) P-C4' energy: -54.998
flat angles C4'-P-C4' energy: -67.169
flat angles P-C4'-P energy: -30.096
tors. eta vs tors. theta energy: -69.508
Dist. restrs. and SS energy: 7.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -1263.766647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.766647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.391412 (E_RNA)
where:
Base-Base interactions energy: -893.132
where: short stacking energy: -382.900
Base-Backbone interact. energy: -0.457
local terms energy: -370.802774
where:
bonds (distance) C4'-P energy: -68.999
bonds (distance) P-C4' energy: -65.672
flat angles C4'-P-C4' energy: -75.616
flat angles P-C4'-P energy: -43.436
tors. eta vs tors. theta energy: -117.080
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: 2, replica: 5
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -1195.838535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.838535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.405480 (E_RNA)
where:
Base-Base interactions energy: -854.997
where: short stacking energy: -357.336
Base-Backbone interact. energy: 0.013
local terms energy: -341.421546
where:
bonds (distance) C4'-P energy: -58.222
bonds (distance) P-C4' energy: -62.073
flat angles C4'-P-C4' energy: -70.171
flat angles P-C4'-P energy: -47.677
tors. eta vs tors. theta energy: -103.280
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: 8
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -1179.980732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.980732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.923135 (E_RNA)
where:
Base-Base interactions energy: -844.880
where: short stacking energy: -351.005
Base-Backbone interact. energy: -1.966
local terms energy: -335.077818
where:
bonds (distance) C4'-P energy: -62.412
bonds (distance) P-C4' energy: -60.684
flat angles C4'-P-C4' energy: -64.745
flat angles P-C4'-P energy: -49.926
tors. eta vs tors. theta energy: -97.311
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -1135.979933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.979933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.940094 (E_RNA)
where:
Base-Base interactions energy: -804.452
where: short stacking energy: -327.124
Base-Backbone interact. energy: -1.369
local terms energy: -331.118936
where:
bonds (distance) C4'-P energy: -56.783
bonds (distance) P-C4' energy: -57.901
flat angles C4'-P-C4' energy: -64.855
flat angles P-C4'-P energy: -50.926
tors. eta vs tors. theta energy: -100.654
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: 3
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -1125.872407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.872407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.788222 (E_RNA)
where:
Base-Base interactions energy: -810.808
where: short stacking energy: -338.348
Base-Backbone interact. energy: -0.678
local terms energy: -319.302322
where:
bonds (distance) C4'-P energy: -55.507
bonds (distance) P-C4' energy: -54.558
flat angles C4'-P-C4' energy: -73.517
flat angles P-C4'-P energy: -43.315
tors. eta vs tors. theta energy: -92.405
Dist. restrs. and SS energy: 4.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -1062.015811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.015811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.490759 (E_RNA)
where:
Base-Base interactions energy: -765.685
where: short stacking energy: -307.861
Base-Backbone interact. energy: -1.097
local terms energy: -297.708575
where:
bonds (distance) C4'-P energy: -49.487
bonds (distance) P-C4' energy: -57.202
flat angles C4'-P-C4' energy: -68.568
flat angles P-C4'-P energy: -35.671
tors. eta vs tors. theta energy: -86.780
Dist. restrs. and SS energy: 2.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -1034.410934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.410934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.495606 (E_RNA)
where:
Base-Base interactions energy: -745.012
where: short stacking energy: -315.503
Base-Backbone interact. energy: 0.781
local terms energy: -304.264779
where:
bonds (distance) C4'-P energy: -49.153
bonds (distance) P-C4' energy: -55.038
flat angles C4'-P-C4' energy: -64.072
flat angles P-C4'-P energy: -44.690
tors. eta vs tors. theta energy: -91.313
Dist. restrs. and SS energy: 14.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -991.264456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.264456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.841304 (E_RNA)
where:
Base-Base interactions energy: -715.299
where: short stacking energy: -296.432
Base-Backbone interact. energy: -0.166
local terms energy: -284.376102
where:
bonds (distance) C4'-P energy: -51.453
bonds (distance) P-C4' energy: -49.712
flat angles C4'-P-C4' energy: -55.298
flat angles P-C4'-P energy: -41.873
tors. eta vs tors. theta energy: -86.040
Dist. restrs. and SS energy: 8.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -957.434636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.434636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.047597 (E_RNA)
where:
Base-Base interactions energy: -705.113
where: short stacking energy: -302.149
Base-Backbone interact. energy: -1.545
local terms energy: -256.388921
where:
bonds (distance) C4'-P energy: -43.364
bonds (distance) P-C4' energy: -47.383
flat angles C4'-P-C4' energy: -52.909
flat angles P-C4'-P energy: -35.658
tors. eta vs tors. theta energy: -77.076
Dist. restrs. and SS energy: 5.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -914.629427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.629427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.772516 (E_RNA)
where:
Base-Base interactions energy: -677.321
where: short stacking energy: -258.901
Base-Backbone interact. energy: -1.134
local terms energy: -242.318458
where:
bonds (distance) C4'-P energy: -43.433
bonds (distance) P-C4' energy: -42.611
flat angles C4'-P-C4' energy: -57.354
flat angles P-C4'-P energy: -35.267
tors. eta vs tors. theta energy: -63.653
Dist. restrs. and SS energy: 6.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1265.749233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.749233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.350842 (E_RNA)
where:
Base-Base interactions energy: -904.081
where: short stacking energy: -384.115
Base-Backbone interact. energy: 0.822
local terms energy: -363.092711
where:
bonds (distance) C4'-P energy: -59.878
bonds (distance) P-C4' energy: -59.351
flat angles C4'-P-C4' energy: -77.677
flat angles P-C4'-P energy: -54.804
tors. eta vs tors. theta energy: -111.383
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: 2, replica: 5
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -1177.296114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.296114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.988307 (E_RNA)
where:
Base-Base interactions energy: -841.663
where: short stacking energy: -350.523
Base-Backbone interact. energy: 3.550
local terms energy: -339.875544
where:
bonds (distance) C4'-P energy: -66.875
bonds (distance) P-C4' energy: -63.800
flat angles C4'-P-C4' energy: -71.908
flat angles P-C4'-P energy: -39.588
tors. eta vs tors. theta energy: -97.705
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -1198.417519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.417519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.688252 (E_RNA)
where:
Base-Base interactions energy: -857.976
where: short stacking energy: -351.968
Base-Backbone interact. energy: -0.777
local terms energy: -340.935838
where:
bonds (distance) C4'-P energy: -59.827
bonds (distance) P-C4' energy: -67.138
flat angles C4'-P-C4' energy: -68.671
flat angles P-C4'-P energy: -52.667
tors. eta vs tors. theta energy: -92.633
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -1153.217579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.217579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.206705 (E_RNA)
where:
Base-Base interactions energy: -841.157
where: short stacking energy: -341.066
Base-Backbone interact. energy: -0.053
local terms energy: -313.996956
where:
bonds (distance) C4'-P energy: -48.009
bonds (distance) P-C4' energy: -63.209
flat angles C4'-P-C4' energy: -62.849
flat angles P-C4'-P energy: -43.863
tors. eta vs tors. theta energy: -96.066
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: 5, replica: 3
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -1123.113700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.113700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.523160 (E_RNA)
where:
Base-Base interactions energy: -809.036
where: short stacking energy: -330.610
Base-Backbone interact. energy: -0.857
local terms energy: -315.629961
where:
bonds (distance) C4'-P energy: -60.978
bonds (distance) P-C4' energy: -59.229
flat angles C4'-P-C4' energy: -72.760
flat angles P-C4'-P energy: -31.629
tors. eta vs tors. theta energy: -91.034
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: 6, replica: 4
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -1069.455713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.455713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.014578 (E_RNA)
where:
Base-Base interactions energy: -767.062
where: short stacking energy: -315.793
Base-Backbone interact. energy: -1.661
local terms energy: -306.291715
where:
bonds (distance) C4'-P energy: -59.132
bonds (distance) P-C4' energy: -42.421
flat angles C4'-P-C4' energy: -69.072
flat angles P-C4'-P energy: -47.054
tors. eta vs tors. theta energy: -88.613
Dist. restrs. and SS energy: 5.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -1027.866184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.866184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.692742 (E_RNA)
where:
Base-Base interactions energy: -747.179
where: short stacking energy: -323.205
Base-Backbone interact. energy: -0.971
local terms energy: -292.542531
where:
bonds (distance) C4'-P energy: -51.043
bonds (distance) P-C4' energy: -46.360
flat angles C4'-P-C4' energy: -67.038
flat angles P-C4'-P energy: -32.896
tors. eta vs tors. theta energy: -95.205
Dist. restrs. and SS energy: 12.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -1014.413870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.413870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.612260 (E_RNA)
where:
Base-Base interactions energy: -734.357
where: short stacking energy: -289.609
Base-Backbone interact. energy: -1.064
local terms energy: -284.191000
where:
bonds (distance) C4'-P energy: -37.952
bonds (distance) P-C4' energy: -50.697
flat angles C4'-P-C4' energy: -69.260
flat angles P-C4'-P energy: -38.733
tors. eta vs tors. theta energy: -87.549
Dist. restrs. and SS energy: 5.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -987.040456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.040456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.613466 (E_RNA)
where:
Base-Base interactions energy: -715.641
where: short stacking energy: -291.483
Base-Backbone interact. energy: -0.648
local terms energy: -276.324947
where:
bonds (distance) C4'-P energy: -52.976
bonds (distance) P-C4' energy: -46.822
flat angles C4'-P-C4' energy: -65.071
flat angles P-C4'-P energy: -33.013
tors. eta vs tors. theta energy: -78.442
Dist. restrs. and SS energy: 5.573 (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: 9
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -926.157169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.157169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.432971 (E_RNA)
where:
Base-Base interactions energy: -684.601
where: short stacking energy: -287.314
Base-Backbone interact. energy: -0.567
local terms energy: -255.265576
where:
bonds (distance) C4'-P energy: -39.736
bonds (distance) P-C4' energy: -41.950
flat angles C4'-P-C4' energy: -59.009
flat angles P-C4'-P energy: -34.734
tors. eta vs tors. theta energy: -79.836
Dist. restrs. and SS energy: 14.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -1264.818650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.818650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.314365 (E_RNA)
where:
Base-Base interactions energy: -906.204
where: short stacking energy: -369.729
Base-Backbone interact. energy: -1.349
local terms energy: -357.761346
where:
bonds (distance) C4'-P energy: -64.294
bonds (distance) P-C4' energy: -56.800
flat angles C4'-P-C4' energy: -76.454
flat angles P-C4'-P energy: -49.177
tors. eta vs tors. theta energy: -111.037
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -1201.007626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.007626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.701298 (E_RNA)
where:
Base-Base interactions energy: -857.365
where: short stacking energy: -346.554
Base-Backbone interact. energy: -1.276
local terms energy: -344.060316
where:
bonds (distance) C4'-P energy: -55.882
bonds (distance) P-C4' energy: -62.717
flat angles C4'-P-C4' energy: -74.725
flat angles P-C4'-P energy: -50.950
tors. eta vs tors. theta energy: -99.786
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -1155.406169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.406169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.911822 (E_RNA)
where:
Base-Base interactions energy: -839.750
where: short stacking energy: -350.916
Base-Backbone interact. energy: 3.897
local terms energy: -320.058130
where:
bonds (distance) C4'-P energy: -44.456
bonds (distance) P-C4' energy: -61.389
flat angles C4'-P-C4' energy: -73.121
flat angles P-C4'-P energy: -42.665
tors. eta vs tors. theta energy: -98.427
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: 71
Temperature: 1.050000
Total energy: -1172.137057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.137057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.123792 (E_RNA)
where:
Base-Base interactions energy: -863.032
where: short stacking energy: -362.678
Base-Backbone interact. energy: -1.497
local terms energy: -308.594044
where:
bonds (distance) C4'-P energy: -55.554
bonds (distance) P-C4' energy: -40.984
flat angles C4'-P-C4' energy: -63.531
flat angles P-C4'-P energy: -44.542
tors. eta vs tors. theta energy: -103.982
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -1127.454973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.454973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.402316 (E_RNA)
where:
Base-Base interactions energy: -815.240
where: short stacking energy: -347.938
Base-Backbone interact. energy: -0.523
local terms energy: -315.639510
where:
bonds (distance) C4'-P energy: -49.920
bonds (distance) P-C4' energy: -49.253
flat angles C4'-P-C4' energy: -68.850
flat angles P-C4'-P energy: -50.901
tors. eta vs tors. theta energy: -96.715
Dist. restrs. and SS energy: 3.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -1043.805181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.805181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.947970 (E_RNA)
where:
Base-Base interactions energy: -759.552
where: short stacking energy: -321.113
Base-Backbone interact. energy: -2.318
local terms energy: -294.078127
where:
bonds (distance) C4'-P energy: -52.540
bonds (distance) P-C4' energy: -51.913
flat angles C4'-P-C4' energy: -57.550
flat angles P-C4'-P energy: -42.344
tors. eta vs tors. theta energy: -89.732
Dist. restrs. and SS energy: 12.143 (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: 71
Temperature: 1.200000
Total energy: -1075.912546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.912546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.561491 (E_RNA)
where:
Base-Base interactions energy: -757.833
where: short stacking energy: -316.884
Base-Backbone interact. energy: 1.161
local terms energy: -326.889935
where:
bonds (distance) C4'-P energy: -59.399
bonds (distance) P-C4' energy: -55.912
flat angles C4'-P-C4' energy: -70.628
flat angles P-C4'-P energy: -48.400
tors. eta vs tors. theta energy: -92.551
Dist. restrs. and SS energy: 7.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -1006.006084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.006084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.701060 (E_RNA)
where:
Base-Base interactions energy: -733.082
where: short stacking energy: -287.518
Base-Backbone interact. energy: 0.347
local terms energy: -276.966998
where:
bonds (distance) C4'-P energy: -36.764
bonds (distance) P-C4' energy: -57.968
flat angles C4'-P-C4' energy: -60.176
flat angles P-C4'-P energy: -42.130
tors. eta vs tors. theta energy: -79.929
Dist. restrs. and SS energy: 3.695 (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: 10
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -1001.769892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.769892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.825458 (E_RNA)
where:
Base-Base interactions energy: -733.303
where: short stacking energy: -294.825
Base-Backbone interact. energy: 3.537
local terms energy: -275.059900
where:
bonds (distance) C4'-P energy: -39.089
bonds (distance) P-C4' energy: -47.667
flat angles C4'-P-C4' energy: -58.600
flat angles P-C4'-P energy: -51.044
tors. eta vs tors. theta energy: -78.660
Dist. restrs. and SS energy: 3.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -936.196892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.196892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.381968 (E_RNA)
where:
Base-Base interactions energy: -673.698
where: short stacking energy: -278.771
Base-Backbone interact. energy: -0.818
local terms energy: -269.866640
where:
bonds (distance) C4'-P energy: -49.024
bonds (distance) P-C4' energy: -54.598
flat angles C4'-P-C4' energy: -56.946
flat angles P-C4'-P energy: -32.390
tors. eta vs tors. theta energy: -76.909
Dist. restrs. and SS energy: 8.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -1263.381749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.381749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.225941 (E_RNA)
where:
Base-Base interactions energy: -897.442
where: short stacking energy: -378.770
Base-Backbone interact. energy: -0.407
local terms energy: -366.377036
where:
bonds (distance) C4'-P energy: -63.641
bonds (distance) P-C4' energy: -63.464
flat angles C4'-P-C4' energy: -73.747
flat angles P-C4'-P energy: -54.085
tors. eta vs tors. theta energy: -111.440
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1205.751766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.751766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.464146 (E_RNA)
where:
Base-Base interactions energy: -852.596
where: short stacking energy: -346.710
Base-Backbone interact. energy: -2.946
local terms energy: -350.922224
where:
bonds (distance) C4'-P energy: -66.343
bonds (distance) P-C4' energy: -63.238
flat angles C4'-P-C4' energy: -69.377
flat angles P-C4'-P energy: -52.092
tors. eta vs tors. theta energy: -99.872
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: 3, replica: 6
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -1178.247825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.247825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.001590 (E_RNA)
where:
Base-Base interactions energy: -851.507
where: short stacking energy: -361.342
Base-Backbone interact. energy: -0.728
local terms energy: -326.766605
where:
bonds (distance) C4'-P energy: -58.271
bonds (distance) P-C4' energy: -56.480
flat angles C4'-P-C4' energy: -66.518
flat angles P-C4'-P energy: -46.369
tors. eta vs tors. theta energy: -99.128
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: 4, replica: 5
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -1139.846623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.846623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.487576 (E_RNA)
where:
Base-Base interactions energy: -832.645
where: short stacking energy: -345.474
Base-Backbone interact. energy: 0.480
local terms energy: -308.323073
where:
bonds (distance) C4'-P energy: -48.713
bonds (distance) P-C4' energy: -63.985
flat angles C4'-P-C4' energy: -64.164
flat angles P-C4'-P energy: -36.608
tors. eta vs tors. theta energy: -94.854
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: 5, replica: 3
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -1106.964039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.964039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.293680 (E_RNA)
where:
Base-Base interactions energy: -795.687
where: short stacking energy: -331.932
Base-Backbone interact. energy: -0.283
local terms energy: -317.324319
where:
bonds (distance) C4'-P energy: -57.136
bonds (distance) P-C4' energy: -59.268
flat angles C4'-P-C4' energy: -63.195
flat angles P-C4'-P energy: -51.410
tors. eta vs tors. theta energy: -86.315
Dist. restrs. and SS energy: 6.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -1086.411887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.411887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.687784 (E_RNA)
where:
Base-Base interactions energy: -772.943
where: short stacking energy: -329.909
Base-Backbone interact. energy: -0.323
local terms energy: -319.422396
where:
bonds (distance) C4'-P energy: -57.759
bonds (distance) P-C4' energy: -55.472
flat angles C4'-P-C4' energy: -66.151
flat angles P-C4'-P energy: -44.702
tors. eta vs tors. theta energy: -95.338
Dist. restrs. and SS energy: 6.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -1051.523089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.523089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.892432 (E_RNA)
where:
Base-Base interactions energy: -765.958
where: short stacking energy: -306.595
Base-Backbone interact. energy: -2.242
local terms energy: -289.692416
where:
bonds (distance) C4'-P energy: -43.045
bonds (distance) P-C4' energy: -59.518
flat angles C4'-P-C4' energy: -66.573
flat angles P-C4'-P energy: -39.299
tors. eta vs tors. theta energy: -81.257
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: 8, replica: 1
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -997.005447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.005447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.393466 (E_RNA)
where:
Base-Base interactions energy: -732.120
where: short stacking energy: -318.416
Base-Backbone interact. energy: -0.681
local terms energy: -276.592487
where:
bonds (distance) C4'-P energy: -49.059
bonds (distance) P-C4' energy: -40.957
flat angles C4'-P-C4' energy: -62.818
flat angles P-C4'-P energy: -36.800
tors. eta vs tors. theta energy: -86.958
Dist. restrs. and SS energy: 12.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -994.133037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.133037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.533028 (E_RNA)
where:
Base-Base interactions energy: -715.895
where: short stacking energy: -285.080
Base-Backbone interact. energy: -0.046
local terms energy: -281.592040
where:
bonds (distance) C4'-P energy: -55.319
bonds (distance) P-C4' energy: -45.004
flat angles C4'-P-C4' energy: -58.155
flat angles P-C4'-P energy: -41.408
tors. eta vs tors. theta energy: -81.706
Dist. restrs. and SS energy: 3.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -953.460041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.460041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.664303 (E_RNA)
where:
Base-Base interactions energy: -684.133
where: short stacking energy: -270.156
Base-Backbone interact. energy: -1.249
local terms energy: -274.282624
where:
bonds (distance) C4'-P energy: -44.073
bonds (distance) P-C4' energy: -56.682
flat angles C4'-P-C4' energy: -54.792
flat angles P-C4'-P energy: -40.001
tors. eta vs tors. theta energy: -78.735
Dist. restrs. and SS energy: 6.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1266.710378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.710378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.457976 (E_RNA)
where:
Base-Base interactions energy: -901.088
where: short stacking energy: -376.754
Base-Backbone interact. energy: -0.736
local terms energy: -365.633525
where:
bonds (distance) C4'-P energy: -61.860
bonds (distance) P-C4' energy: -66.977
flat angles C4'-P-C4' energy: -73.558
flat angles P-C4'-P energy: -52.434
tors. eta vs tors. theta energy: -110.806
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: 6
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -1215.891866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.891866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.441801 (E_RNA)
where:
Base-Base interactions energy: -888.360
where: short stacking energy: -380.902
Base-Backbone interact. energy: -0.113
local terms energy: -327.968774
where:
bonds (distance) C4'-P energy: -52.984
bonds (distance) P-C4' energy: -50.746
flat angles C4'-P-C4' energy: -70.490
flat angles P-C4'-P energy: -45.344
tors. eta vs tors. theta energy: -108.406
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: 8
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -1175.580404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.580404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.781822 (E_RNA)
where:
Base-Base interactions energy: -848.950
where: short stacking energy: -358.650
Base-Backbone interact. energy: 0.409
local terms energy: -329.240947
where:
bonds (distance) C4'-P energy: -56.578
bonds (distance) P-C4' energy: -56.862
flat angles C4'-P-C4' energy: -74.291
flat angles P-C4'-P energy: -42.486
tors. eta vs tors. theta energy: -99.025
Dist. restrs. and SS energy: 2.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -1141.233938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.233938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.691441 (E_RNA)
where:
Base-Base interactions energy: -824.505
where: short stacking energy: -331.021
Base-Backbone interact. energy: -0.299
local terms energy: -318.887864
where:
bonds (distance) C4'-P energy: -47.429
bonds (distance) P-C4' energy: -59.166
flat angles C4'-P-C4' energy: -61.762
flat angles P-C4'-P energy: -51.093
tors. eta vs tors. theta energy: -99.437
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: 5
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -1146.581962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.581962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.219298 (E_RNA)
where:
Base-Base interactions energy: -831.141
where: short stacking energy: -355.936
Base-Backbone interact. energy: -0.549
local terms energy: -315.529761
where:
bonds (distance) C4'-P energy: -55.236
bonds (distance) P-C4' energy: -61.513
flat angles C4'-P-C4' energy: -54.682
flat angles P-C4'-P energy: -42.965
tors. eta vs tors. theta energy: -101.134
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: 6, replica: 4
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -1091.435373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.435373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.176639 (E_RNA)
where:
Base-Base interactions energy: -790.505
where: short stacking energy: -321.264
Base-Backbone interact. energy: -0.541
local terms energy: -303.130681
where:
bonds (distance) C4'-P energy: -39.947
bonds (distance) P-C4' energy: -61.844
flat angles C4'-P-C4' energy: -71.329
flat angles P-C4'-P energy: -43.100
tors. eta vs tors. theta energy: -86.911
Dist. restrs. and SS energy: 2.741 (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: 7
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -1019.842513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.842513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.736792 (E_RNA)
where:
Base-Base interactions energy: -739.073
where: short stacking energy: -298.968
Base-Backbone interact. energy: -0.765
local terms energy: -282.898365
where:
bonds (distance) C4'-P energy: -51.534
bonds (distance) P-C4' energy: -52.535
flat angles C4'-P-C4' energy: -57.463
flat angles P-C4'-P energy: -38.307
tors. eta vs tors. theta energy: -83.059
Dist. restrs. and SS energy: 2.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -1003.206689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.206689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.315496 (E_RNA)
where:
Base-Base interactions energy: -742.213
where: short stacking energy: -297.196
Base-Backbone interact. energy: 7.865
local terms energy: -274.966928
where:
bonds (distance) C4'-P energy: -40.683
bonds (distance) P-C4' energy: -51.373
flat angles C4'-P-C4' energy: -60.047
flat angles P-C4'-P energy: -37.892
tors. eta vs tors. theta energy: -84.972
Dist. restrs. and SS energy: 6.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -985.918653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.918653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.237621 (E_RNA)
where:
Base-Base interactions energy: -720.688
where: short stacking energy: -294.291
Base-Backbone interact. energy: -0.674
local terms energy: -276.875614
where:
bonds (distance) C4'-P energy: -45.547
bonds (distance) P-C4' energy: -55.237
flat angles C4'-P-C4' energy: -52.503
flat angles P-C4'-P energy: -40.366
tors. eta vs tors. theta energy: -83.222
Dist. restrs. and SS energy: 12.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -940.860758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.860758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.931176 (E_RNA)
where:
Base-Base interactions energy: -689.517
where: short stacking energy: -284.730
Base-Backbone interact. energy: 0.642
local terms energy: -260.055843
where:
bonds (distance) C4'-P energy: -42.817
bonds (distance) P-C4' energy: -44.136
flat angles C4'-P-C4' energy: -55.245
flat angles P-C4'-P energy: -38.183
tors. eta vs tors. theta energy: -79.675
Dist. restrs. and SS energy: 8.070 (S_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: 74
Temperature: 0.900000
Total energy: -1250.869320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.869320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.287666 (E_RNA)
where:
Base-Base interactions energy: -901.936
where: short stacking energy: -375.324
Base-Backbone interact. energy: -0.406
local terms energy: -348.945244
where:
bonds (distance) C4'-P energy: -52.862
bonds (distance) P-C4' energy: -63.760
flat angles C4'-P-C4' energy: -71.718
flat angles P-C4'-P energy: -46.828
tors. eta vs tors. theta energy: -113.777
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: 2, replica: 6
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -1226.700132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.700132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.234147 (E_RNA)
where:
Base-Base interactions energy: -875.526
where: short stacking energy: -371.656
Base-Backbone interact. energy: 0.124
local terms energy: -351.832921
where:
bonds (distance) C4'-P energy: -64.222
bonds (distance) P-C4' energy: -51.688
flat angles C4'-P-C4' energy: -74.754
flat angles P-C4'-P energy: -50.864
tors. eta vs tors. theta energy: -110.305
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: 3
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -1149.599894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.599894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.994011 (E_RNA)
where:
Base-Base interactions energy: -831.548
where: short stacking energy: -349.533
Base-Backbone interact. energy: -0.889
local terms energy: -320.557137
where:
bonds (distance) C4'-P energy: -51.390
bonds (distance) P-C4' energy: -47.901
flat angles C4'-P-C4' energy: -76.117
flat angles P-C4'-P energy: -47.554
tors. eta vs tors. theta energy: -97.596
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -1187.696275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.696275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.005115 (E_RNA)
where:
Base-Base interactions energy: -853.563
where: short stacking energy: -367.659
Base-Backbone interact. energy: -1.086
local terms energy: -334.355966
where:
bonds (distance) C4'-P energy: -58.679
bonds (distance) P-C4' energy: -68.021
flat angles C4'-P-C4' energy: -69.472
flat angles P-C4'-P energy: -37.688
tors. eta vs tors. theta energy: -100.496
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -1130.559926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.559926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.934143 (E_RNA)
where:
Base-Base interactions energy: -816.223
where: short stacking energy: -341.156
Base-Backbone interact. energy: 5.341
local terms energy: -320.051795
where:
bonds (distance) C4'-P energy: -55.263
bonds (distance) P-C4' energy: -50.266
flat angles C4'-P-C4' energy: -64.977
flat angles P-C4'-P energy: -48.812
tors. eta vs tors. theta energy: -100.734
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: 6, replica: 4
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -1077.902081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.902081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.490852 (E_RNA)
where:
Base-Base interactions energy: -761.511
where: short stacking energy: -309.471
Base-Backbone interact. energy: -1.918
local terms energy: -316.061614
where:
bonds (distance) C4'-P energy: -53.210
bonds (distance) P-C4' energy: -55.135
flat angles C4'-P-C4' energy: -68.451
flat angles P-C4'-P energy: -53.108
tors. eta vs tors. theta energy: -86.158
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: 7, replica: 7
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -1007.725950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.725950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.435214 (E_RNA)
where:
Base-Base interactions energy: -719.818
where: short stacking energy: -301.817
Base-Backbone interact. energy: 0.609
local terms energy: -297.227121
where:
bonds (distance) C4'-P energy: -47.681
bonds (distance) P-C4' energy: -54.555
flat angles C4'-P-C4' energy: -60.780
flat angles P-C4'-P energy: -46.787
tors. eta vs tors. theta energy: -87.425
Dist. restrs. and SS energy: 8.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -1013.664939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.664939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.640604 (E_RNA)
where:
Base-Base interactions energy: -733.863
where: short stacking energy: -303.280
Base-Backbone interact. energy: -1.872
local terms energy: -284.905357
where:
bonds (distance) C4'-P energy: -53.082
bonds (distance) P-C4' energy: -52.117
flat angles C4'-P-C4' energy: -64.202
flat angles P-C4'-P energy: -36.311
tors. eta vs tors. theta energy: -79.194
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -979.564987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.564987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.150572 (E_RNA)
where:
Base-Base interactions energy: -721.034
where: short stacking energy: -295.293
Base-Backbone interact. energy: -1.549
local terms energy: -260.567021
where:
bonds (distance) C4'-P energy: -37.357
bonds (distance) P-C4' energy: -47.920
flat angles C4'-P-C4' energy: -51.191
flat angles P-C4'-P energy: -39.900
tors. eta vs tors. theta energy: -84.199
Dist. restrs. and SS energy: 3.586 (S_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: 74
Temperature: 1.350000
Total energy: -924.167586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.167586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.131208 (E_RNA)
where:
Base-Base interactions energy: -668.148
where: short stacking energy: -287.491
Base-Backbone interact. energy: -0.407
local terms energy: -265.576421
where:
bonds (distance) C4'-P energy: -38.377
bonds (distance) P-C4' energy: -59.349
flat angles C4'-P-C4' energy: -51.513
flat angles P-C4'-P energy: -36.594
tors. eta vs tors. theta energy: -79.743
Dist. restrs. and SS energy: 9.964 (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: 2
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1272.048968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.048968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.540232 (E_RNA)
where:
Base-Base interactions energy: -898.365
where: short stacking energy: -394.550
Base-Backbone interact. energy: -0.134
local terms energy: -374.040787
where:
bonds (distance) C4'-P energy: -57.763
bonds (distance) P-C4' energy: -68.569
flat angles C4'-P-C4' energy: -74.420
flat angles P-C4'-P energy: -58.970
tors. eta vs tors. theta energy: -114.319
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1210.100345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.100345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.537007 (E_RNA)
where:
Base-Base interactions energy: -858.099
where: short stacking energy: -365.678
Base-Backbone interact. energy: -1.557
local terms energy: -350.880951
where:
bonds (distance) C4'-P energy: -60.375
bonds (distance) P-C4' energy: -63.237
flat angles C4'-P-C4' energy: -66.297
flat angles P-C4'-P energy: -55.872
tors. eta vs tors. theta energy: -105.100
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: 3
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -1180.605462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.605462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.081856 (E_RNA)
where:
Base-Base interactions energy: -830.327
where: short stacking energy: -343.115
Base-Backbone interact. energy: -1.794
local terms energy: -351.961034
where:
bonds (distance) C4'-P energy: -59.760
bonds (distance) P-C4' energy: -63.823
flat angles C4'-P-C4' energy: -76.380
flat angles P-C4'-P energy: -52.317
tors. eta vs tors. theta energy: -99.681
Dist. restrs. and SS energy: 3.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -1185.518513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.518513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.661028 (E_RNA)
where:
Base-Base interactions energy: -849.710
where: short stacking energy: -359.851
Base-Backbone interact. energy: -0.218
local terms energy: -336.732325
where:
bonds (distance) C4'-P energy: -57.038
bonds (distance) P-C4' energy: -58.086
flat angles C4'-P-C4' energy: -74.460
flat angles P-C4'-P energy: -41.815
tors. eta vs tors. theta energy: -105.333
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: 5, replica: 5
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -1149.631738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.631738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.285400 (E_RNA)
where:
Base-Base interactions energy: -823.133
where: short stacking energy: -342.210
Base-Backbone interact. energy: 0.437
local terms energy: -327.589814
where:
bonds (distance) C4'-P energy: -55.160
bonds (distance) P-C4' energy: -60.510
flat angles C4'-P-C4' energy: -68.809
flat angles P-C4'-P energy: -40.337
tors. eta vs tors. theta energy: -102.774
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -1093.238961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.238961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.734973 (E_RNA)
where:
Base-Base interactions energy: -809.490
where: short stacking energy: -329.075
Base-Backbone interact. energy: -0.965
local terms energy: -286.280498
where:
bonds (distance) C4'-P energy: -41.966
bonds (distance) P-C4' energy: -57.362
flat angles C4'-P-C4' energy: -60.033
flat angles P-C4'-P energy: -36.213
tors. eta vs tors. theta energy: -90.705
Dist. restrs. and SS energy: 3.496 (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: 75
Temperature: 1.200000
Total energy: -1021.510776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.510776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.892831 (E_RNA)
where:
Base-Base interactions energy: -732.001
where: short stacking energy: -311.392
Base-Backbone interact. energy: -2.221
local terms energy: -292.670771
where:
bonds (distance) C4'-P energy: -51.618
bonds (distance) P-C4' energy: -56.295
flat angles C4'-P-C4' energy: -63.563
flat angles P-C4'-P energy: -33.763
tors. eta vs tors. theta energy: -87.432
Dist. restrs. and SS energy: 5.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -1017.465173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.465173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.645606 (E_RNA)
where:
Base-Base interactions energy: -731.255
where: short stacking energy: -295.559
Base-Backbone interact. energy: -0.964
local terms energy: -290.426437
where:
bonds (distance) C4'-P energy: -44.074
bonds (distance) P-C4' energy: -51.386
flat angles C4'-P-C4' energy: -68.797
flat angles P-C4'-P energy: -44.445
tors. eta vs tors. theta energy: -81.724
Dist. restrs. and SS energy: 5.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -983.667138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.667138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.122328 (E_RNA)
where:
Base-Base interactions energy: -710.475
where: short stacking energy: -296.509
Base-Backbone interact. energy: -2.057
local terms energy: -283.590428
where:
bonds (distance) C4'-P energy: -56.451
bonds (distance) P-C4' energy: -50.679
flat angles C4'-P-C4' energy: -58.729
flat angles P-C4'-P energy: -34.395
tors. eta vs tors. theta energy: -83.336
Dist. restrs. and SS energy: 12.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -936.254307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.254307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.789320 (E_RNA)
where:
Base-Base interactions energy: -687.604
where: short stacking energy: -272.740
Base-Backbone interact. energy: -0.931
local terms energy: -258.254559
where:
bonds (distance) C4'-P energy: -49.096
bonds (distance) P-C4' energy: -37.579
flat angles C4'-P-C4' energy: -64.353
flat angles P-C4'-P energy: -32.892
tors. eta vs tors. theta energy: -74.334
Dist. restrs. and SS energy: 10.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1244.119269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.119269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.729569 (E_RNA)
where:
Base-Base interactions energy: -885.521
where: short stacking energy: -385.272
Base-Backbone interact. energy: -1.886
local terms energy: -357.322476
where:
bonds (distance) C4'-P energy: -56.092
bonds (distance) P-C4' energy: -65.747
flat angles C4'-P-C4' energy: -77.180
flat angles P-C4'-P energy: -49.240
tors. eta vs tors. theta energy: -109.063
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: 76
Temperature: 0.950000
Total energy: -1217.009108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.009108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.256591 (E_RNA)
where:
Base-Base interactions energy: -880.853
where: short stacking energy: -361.341
Base-Backbone interact. energy: 2.080
local terms energy: -338.483552
where:
bonds (distance) C4'-P energy: -53.324
bonds (distance) P-C4' energy: -58.702
flat angles C4'-P-C4' energy: -71.393
flat angles P-C4'-P energy: -55.148
tors. eta vs tors. theta energy: -99.916
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: 8
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -1210.938134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.938134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.498190 (E_RNA)
where:
Base-Base interactions energy: -870.887
where: short stacking energy: -360.331
Base-Backbone interact. energy: -0.046
local terms energy: -340.564628
where:
bonds (distance) C4'-P energy: -54.909
bonds (distance) P-C4' energy: -64.732
flat angles C4'-P-C4' energy: -70.788
flat angles P-C4'-P energy: -47.763
tors. eta vs tors. theta energy: -102.373
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: 76
Temperature: 1.050000
Total energy: -1135.073782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.073782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.421300 (E_RNA)
where:
Base-Base interactions energy: -822.287
where: short stacking energy: -343.036
Base-Backbone interact. energy: 0.584
local terms energy: -316.717885
where:
bonds (distance) C4'-P energy: -53.558
bonds (distance) P-C4' energy: -54.564
flat angles C4'-P-C4' energy: -63.457
flat angles P-C4'-P energy: -44.616
tors. eta vs tors. theta energy: -100.523
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: 5, replica: 5
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -1158.452721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.452721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.014345 (E_RNA)
where:
Base-Base interactions energy: -836.598
where: short stacking energy: -357.079
Base-Backbone interact. energy: -0.482
local terms energy: -321.933899
where:
bonds (distance) C4'-P energy: -57.300
bonds (distance) P-C4' energy: -59.185
flat angles C4'-P-C4' energy: -62.762
flat angles P-C4'-P energy: -40.910
tors. eta vs tors. theta energy: -101.777
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: 4
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -1095.804072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.804072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.607178 (E_RNA)
where:
Base-Base interactions energy: -801.643
where: short stacking energy: -337.218
Base-Backbone interact. energy: -0.487
local terms energy: -299.477137
where:
bonds (distance) C4'-P energy: -56.253
bonds (distance) P-C4' energy: -47.344
flat angles C4'-P-C4' energy: -56.169
flat angles P-C4'-P energy: -47.475
tors. eta vs tors. theta energy: -92.236
Dist. restrs. and SS energy: 5.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -1048.594872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.594872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.049093 (E_RNA)
where:
Base-Base interactions energy: -754.504
where: short stacking energy: -298.868
Base-Backbone interact. energy: 1.554
local terms energy: -298.099910
where:
bonds (distance) C4'-P energy: -50.050
bonds (distance) P-C4' energy: -58.301
flat angles C4'-P-C4' energy: -61.373
flat angles P-C4'-P energy: -45.239
tors. eta vs tors. theta energy: -83.136
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -1016.732280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.732280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.581227 (E_RNA)
where:
Base-Base interactions energy: -735.498
where: short stacking energy: -324.403
Base-Backbone interact. energy: -0.313
local terms energy: -288.769918
where:
bonds (distance) C4'-P energy: -51.117
bonds (distance) P-C4' energy: -53.641
flat angles C4'-P-C4' energy: -61.240
flat angles P-C4'-P energy: -32.824
tors. eta vs tors. theta energy: -89.948
Dist. restrs. and SS energy: 7.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -1013.237654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.237654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.788806 (E_RNA)
where:
Base-Base interactions energy: -735.772
where: short stacking energy: -298.872
Base-Backbone interact. energy: -0.274
local terms energy: -287.743329
where:
bonds (distance) C4'-P energy: -60.018
bonds (distance) P-C4' energy: -53.997
flat angles C4'-P-C4' energy: -61.149
flat angles P-C4'-P energy: -30.514
tors. eta vs tors. theta energy: -82.065
Dist. restrs. and SS energy: 10.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -934.308055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.308055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.869363 (E_RNA)
where:
Base-Base interactions energy: -673.771
where: short stacking energy: -274.599
Base-Backbone interact. energy: -0.392
local terms energy: -265.705522
where:
bonds (distance) C4'-P energy: -43.717
bonds (distance) P-C4' energy: -54.032
flat angles C4'-P-C4' energy: -56.801
flat angles P-C4'-P energy: -34.282
tors. eta vs tors. theta energy: -76.873
Dist. restrs. and SS energy: 5.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1254.423344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.423344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.405777 (E_RNA)
where:
Base-Base interactions energy: -903.868
where: short stacking energy: -387.016
Base-Backbone interact. energy: -0.277
local terms energy: -351.261469
where:
bonds (distance) C4'-P energy: -55.112
bonds (distance) P-C4' energy: -65.441
flat angles C4'-P-C4' energy: -71.587
flat angles P-C4'-P energy: -52.391
tors. eta vs tors. theta energy: -106.731
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -1211.599439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.599439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.674140 (E_RNA)
where:
Base-Base interactions energy: -872.593
where: short stacking energy: -376.268
Base-Backbone interact. energy: -1.116
local terms energy: -338.965273
where:
bonds (distance) C4'-P energy: -59.720
bonds (distance) P-C4' energy: -51.756
flat angles C4'-P-C4' energy: -70.023
flat angles P-C4'-P energy: -53.584
tors. eta vs tors. theta energy: -103.881
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -1203.720520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.720520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.720764 (E_RNA)
where:
Base-Base interactions energy: -855.911
where: short stacking energy: -357.190
Base-Backbone interact. energy: -1.060
local terms energy: -347.749578
where:
bonds (distance) C4'-P energy: -60.357
bonds (distance) P-C4' energy: -56.892
flat angles C4'-P-C4' energy: -73.226
flat angles P-C4'-P energy: -55.246
tors. eta vs tors. theta energy: -102.028
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: 4, replica: 5
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -1156.586371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.586371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.294367 (E_RNA)
where:
Base-Base interactions energy: -842.694
where: short stacking energy: -344.340
Base-Backbone interact. energy: -1.756
local terms energy: -312.844336
where:
bonds (distance) C4'-P energy: -43.216
bonds (distance) P-C4' energy: -67.503
flat angles C4'-P-C4' energy: -61.403
flat angles P-C4'-P energy: -38.207
tors. eta vs tors. theta energy: -102.515
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -1126.369957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.369957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.387625 (E_RNA)
where:
Base-Base interactions energy: -821.596
where: short stacking energy: -344.065
Base-Backbone interact. energy: -0.187
local terms energy: -309.604425
where:
bonds (distance) C4'-P energy: -51.579
bonds (distance) P-C4' energy: -43.521
flat angles C4'-P-C4' energy: -69.006
flat angles P-C4'-P energy: -46.534
tors. eta vs tors. theta energy: -98.964
Dist. restrs. and SS energy: 5.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -1094.558345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.558345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.290653 (E_RNA)
where:
Base-Base interactions energy: -791.042
where: short stacking energy: -330.285
Base-Backbone interact. energy: -1.449
local terms energy: -305.800197
where:
bonds (distance) C4'-P energy: -69.150
bonds (distance) P-C4' energy: -40.674
flat angles C4'-P-C4' energy: -59.606
flat angles P-C4'-P energy: -40.546
tors. eta vs tors. theta energy: -95.824
Dist. restrs. and SS energy: 3.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -1058.411480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.411480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.382244 (E_RNA)
where:
Base-Base interactions energy: -772.639
where: short stacking energy: -314.864
Base-Backbone interact. energy: -0.324
local terms energy: -288.418954
where:
bonds (distance) C4'-P energy: -55.648
bonds (distance) P-C4' energy: -43.320
flat angles C4'-P-C4' energy: -60.371
flat angles P-C4'-P energy: -43.103
tors. eta vs tors. theta energy: -85.977
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -1029.659436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.659436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.169897 (E_RNA)
where:
Base-Base interactions energy: -744.856
where: short stacking energy: -310.527
Base-Backbone interact. energy: -1.777
local terms energy: -289.536575
where:
bonds (distance) C4'-P energy: -55.480
bonds (distance) P-C4' energy: -37.064
flat angles C4'-P-C4' energy: -63.859
flat angles P-C4'-P energy: -41.167
tors. eta vs tors. theta energy: -91.967
Dist. restrs. and SS energy: 6.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -977.295075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.295075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.138860 (E_RNA)
where:
Base-Base interactions energy: -725.500
where: short stacking energy: -290.196
Base-Backbone interact. energy: 0.052
local terms energy: -265.690317
where:
bonds (distance) C4'-P energy: -48.151
bonds (distance) P-C4' energy: -53.428
flat angles C4'-P-C4' energy: -55.782
flat angles P-C4'-P energy: -33.213
tors. eta vs tors. theta energy: -75.116
Dist. restrs. and SS energy: 13.844 (S_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: 77
Temperature: 1.350000
Total energy: -885.887809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.887809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.711829 (E_RNA)
where:
Base-Base interactions energy: -636.679
where: short stacking energy: -258.766
Base-Backbone interact. energy: -0.846
local terms energy: -257.187362
where:
bonds (distance) C4'-P energy: -59.682
bonds (distance) P-C4' energy: -47.745
flat angles C4'-P-C4' energy: -57.173
flat angles P-C4'-P energy: -31.592
tors. eta vs tors. theta energy: -60.995
Dist. restrs. and SS energy: 8.824 (S_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: 78
Temperature: 0.900000
Total energy: -1241.501187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.501187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.191520 (E_RNA)
where:
Base-Base interactions energy: -887.239
where: short stacking energy: -368.655
Base-Backbone interact. energy: -0.911
local terms energy: -354.041499
where:
bonds (distance) C4'-P energy: -64.129
bonds (distance) P-C4' energy: -61.293
flat angles C4'-P-C4' energy: -66.879
flat angles P-C4'-P energy: -50.046
tors. eta vs tors. theta energy: -111.694
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: 6
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1226.362631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.362631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.106373 (E_RNA)
where:
Base-Base interactions energy: -877.371
where: short stacking energy: -376.637
Base-Backbone interact. energy: -0.480
local terms energy: -349.255024
where:
bonds (distance) C4'-P energy: -58.638
bonds (distance) P-C4' energy: -59.887
flat angles C4'-P-C4' energy: -70.938
flat angles P-C4'-P energy: -47.671
tors. eta vs tors. theta energy: -112.121
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: 8
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -1201.637279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.637279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.367233 (E_RNA)
where:
Base-Base interactions energy: -866.904
where: short stacking energy: -358.175
Base-Backbone interact. energy: 1.569
local terms energy: -337.032158
where:
bonds (distance) C4'-P energy: -54.677
bonds (distance) P-C4' energy: -62.542
flat angles C4'-P-C4' energy: -66.280
flat angles P-C4'-P energy: -49.556
tors. eta vs tors. theta energy: -103.977
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -1158.836573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.836573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.535240 (E_RNA)
where:
Base-Base interactions energy: -822.588
where: short stacking energy: -342.315
Base-Backbone interact. energy: 2.354
local terms energy: -339.301332
where:
bonds (distance) C4'-P energy: -59.502
bonds (distance) P-C4' energy: -60.106
flat angles C4'-P-C4' energy: -71.120
flat angles P-C4'-P energy: -50.935
tors. eta vs tors. theta energy: -97.639
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: 5, replica: 3
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -1130.292357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.292357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.248788 (E_RNA)
where:
Base-Base interactions energy: -811.902
where: short stacking energy: -332.917
Base-Backbone interact. energy: 0.249
local terms energy: -320.595557
where:
bonds (distance) C4'-P energy: -57.995
bonds (distance) P-C4' energy: -58.642
flat angles C4'-P-C4' energy: -69.595
flat angles P-C4'-P energy: -39.160
tors. eta vs tors. theta energy: -95.204
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: 6, replica: 4
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -1082.963166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.963166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.320837 (E_RNA)
where:
Base-Base interactions energy: -777.910
where: short stacking energy: -314.938
Base-Backbone interact. energy: -0.175
local terms energy: -309.235246
where:
bonds (distance) C4'-P energy: -60.809
bonds (distance) P-C4' energy: -54.233
flat angles C4'-P-C4' energy: -57.918
flat angles P-C4'-P energy: -48.338
tors. eta vs tors. theta energy: -87.938
Dist. restrs. and SS energy: 4.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -1051.074694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.074694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.656971 (E_RNA)
where:
Base-Base interactions energy: -749.324
where: short stacking energy: -296.134
Base-Backbone interact. energy: -1.348
local terms energy: -302.985152
where:
bonds (distance) C4'-P energy: -58.808
bonds (distance) P-C4' energy: -58.478
flat angles C4'-P-C4' energy: -62.860
flat angles P-C4'-P energy: -42.485
tors. eta vs tors. theta energy: -80.354
Dist. restrs. and SS energy: 2.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -1012.258756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.258756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.345352 (E_RNA)
where:
Base-Base interactions energy: -748.576
where: short stacking energy: -312.608
Base-Backbone interact. energy: -0.688
local terms energy: -267.080824
where:
bonds (distance) C4'-P energy: -52.955
bonds (distance) P-C4' energy: -45.005
flat angles C4'-P-C4' energy: -63.984
flat angles P-C4'-P energy: -26.199
tors. eta vs tors. theta energy: -78.938
Dist. restrs. and SS energy: 4.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -935.070398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.070398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.301001 (E_RNA)
where:
Base-Base interactions energy: -674.206
where: short stacking energy: -272.703
Base-Backbone interact. energy: -1.478
local terms energy: -270.616981
where:
bonds (distance) C4'-P energy: -51.629
bonds (distance) P-C4' energy: -40.558
flat angles C4'-P-C4' energy: -58.059
flat angles P-C4'-P energy: -37.803
tors. eta vs tors. theta energy: -82.567
Dist. restrs. and SS energy: 11.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -998.915814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.915814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.732953 (E_RNA)
where:
Base-Base interactions energy: -725.155
where: short stacking energy: -295.366
Base-Backbone interact. energy: 0.231
local terms energy: -280.808884
where:
bonds (distance) C4'-P energy: -51.361
bonds (distance) P-C4' energy: -50.426
flat angles C4'-P-C4' energy: -56.274
flat angles P-C4'-P energy: -35.486
tors. eta vs tors. theta energy: -87.262
Dist. restrs. and SS energy: 6.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1247.940009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.940009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.512427 (E_RNA)
where:
Base-Base interactions energy: -886.471
where: short stacking energy: -369.813
Base-Backbone interact. energy: -1.849
local terms energy: -360.192373
where:
bonds (distance) C4'-P energy: -61.494
bonds (distance) P-C4' energy: -60.632
flat angles C4'-P-C4' energy: -73.387
flat angles P-C4'-P energy: -54.528
tors. eta vs tors. theta energy: -110.151
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: 2, replica: 6
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -1248.974499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.974499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.299573 (E_RNA)
where:
Base-Base interactions energy: -900.912
where: short stacking energy: -385.698
Base-Backbone interact. energy: -0.086
local terms energy: -349.301918
where:
bonds (distance) C4'-P energy: -57.476
bonds (distance) P-C4' energy: -60.587
flat angles C4'-P-C4' energy: -70.813
flat angles P-C4'-P energy: -45.715
tors. eta vs tors. theta energy: -114.711
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -1218.976334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.976334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.452242 (E_RNA)
where:
Base-Base interactions energy: -879.058
where: short stacking energy: -378.053
Base-Backbone interact. energy: -1.355
local terms energy: -339.040178
where:
bonds (distance) C4'-P energy: -60.171
bonds (distance) P-C4' energy: -56.176
flat angles C4'-P-C4' energy: -76.992
flat angles P-C4'-P energy: -41.728
tors. eta vs tors. theta energy: -103.973
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -1158.271627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.271627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.850520 (E_RNA)
where:
Base-Base interactions energy: -835.488
where: short stacking energy: -353.267
Base-Backbone interact. energy: 0.140
local terms energy: -323.502703
where:
bonds (distance) C4'-P energy: -43.583
bonds (distance) P-C4' energy: -54.518
flat angles C4'-P-C4' energy: -73.601
flat angles P-C4'-P energy: -56.163
tors. eta vs tors. theta energy: -95.638
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -1134.093773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.093773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.969229 (E_RNA)
where:
Base-Base interactions energy: -822.695
where: short stacking energy: -319.811
Base-Backbone interact. energy: -0.317
local terms energy: -312.957118
where:
bonds (distance) C4'-P energy: -61.223
bonds (distance) P-C4' energy: -51.672
flat angles C4'-P-C4' energy: -61.841
flat angles P-C4'-P energy: -47.329
tors. eta vs tors. theta energy: -90.893
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -1077.355838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.355838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.782295 (E_RNA)
where:
Base-Base interactions energy: -791.054
where: short stacking energy: -321.501
Base-Backbone interact. energy: -1.104
local terms energy: -288.623545
where:
bonds (distance) C4'-P energy: -48.920
bonds (distance) P-C4' energy: -58.246
flat angles C4'-P-C4' energy: -58.045
flat angles P-C4'-P energy: -43.586
tors. eta vs tors. theta energy: -79.826
Dist. restrs. and SS energy: 3.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -1066.044391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.044391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.264475 (E_RNA)
where:
Base-Base interactions energy: -773.590
where: short stacking energy: -304.117
Base-Backbone interact. energy: -1.655
local terms energy: -294.019022
where:
bonds (distance) C4'-P energy: -56.632
bonds (distance) P-C4' energy: -47.901
flat angles C4'-P-C4' energy: -57.367
flat angles P-C4'-P energy: -46.933
tors. eta vs tors. theta energy: -85.186
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: 8, replica: 7
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -1046.322132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.322132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.600875 (E_RNA)
where:
Base-Base interactions energy: -782.404
where: short stacking energy: -317.353
Base-Backbone interact. energy: 4.547
local terms energy: -270.743494
where:
bonds (distance) C4'-P energy: -35.296
bonds (distance) P-C4' energy: -49.872
flat angles C4'-P-C4' energy: -58.333
flat angles P-C4'-P energy: -35.910
tors. eta vs tors. theta energy: -91.332
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: 9, replica: 9
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -926.173602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.173602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.393964 (E_RNA)
where:
Base-Base interactions energy: -663.239
where: short stacking energy: -269.770
Base-Backbone interact. energy: -0.193
local terms energy: -272.961639
where:
bonds (distance) C4'-P energy: -53.412
bonds (distance) P-C4' energy: -57.001
flat angles C4'-P-C4' energy: -57.762
flat angles P-C4'-P energy: -34.675
tors. eta vs tors. theta energy: -70.112
Dist. restrs. and SS energy: 10.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -957.459884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.459884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.546622 (E_RNA)
where:
Base-Base interactions energy: -699.709
where: short stacking energy: -265.477
Base-Backbone interact. energy: -0.964
local terms energy: -263.873195
where:
bonds (distance) C4'-P energy: -44.224
bonds (distance) P-C4' energy: -57.611
flat angles C4'-P-C4' energy: -57.481
flat angles P-C4'-P energy: -38.142
tors. eta vs tors. theta energy: -66.416
Dist. restrs. and SS energy: 7.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1250.076708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.076708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.620409 (E_RNA)
where:
Base-Base interactions energy: -892.980
where: short stacking energy: -380.876
Base-Backbone interact. energy: -1.322
local terms energy: -356.318035
where:
bonds (distance) C4'-P energy: -57.635
bonds (distance) P-C4' energy: -71.693
flat angles C4'-P-C4' energy: -70.094
flat angles P-C4'-P energy: -45.070
tors. eta vs tors. theta energy: -111.826
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: 2
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -1242.724277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.724277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.827640 (E_RNA)
where:
Base-Base interactions energy: -902.256
where: short stacking energy: -384.544
Base-Backbone interact. energy: -0.363
local terms energy: -341.208318
where:
bonds (distance) C4'-P energy: -58.048
bonds (distance) P-C4' energy: -59.893
flat angles C4'-P-C4' energy: -68.140
flat angles P-C4'-P energy: -46.626
tors. eta vs tors. theta energy: -108.502
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: 3, replica: 5
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -1193.031842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.031842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.224200 (E_RNA)
where:
Base-Base interactions energy: -880.521
where: short stacking energy: -371.785
Base-Backbone interact. energy: -3.233
local terms energy: -309.470499
where:
bonds (distance) C4'-P energy: -53.198
bonds (distance) P-C4' energy: -42.763
flat angles C4'-P-C4' energy: -60.980
flat angles P-C4'-P energy: -50.863
tors. eta vs tors. theta energy: -101.667
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -1176.167849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.167849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.966156 (E_RNA)
where:
Base-Base interactions energy: -850.846
where: short stacking energy: -351.542
Base-Backbone interact. energy: -0.056
local terms energy: -326.064097
where:
bonds (distance) C4'-P energy: -60.487
bonds (distance) P-C4' energy: -56.846
flat angles C4'-P-C4' energy: -66.194
flat angles P-C4'-P energy: -45.863
tors. eta vs tors. theta energy: -96.674
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: 5, replica: 3
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -1114.054414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.054414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.515332 (E_RNA)
where:
Base-Base interactions energy: -811.844
where: short stacking energy: -339.812
Base-Backbone interact. energy: -1.602
local terms energy: -302.069060
where:
bonds (distance) C4'-P energy: -51.758
bonds (distance) P-C4' energy: -51.211
flat angles C4'-P-C4' energy: -67.247
flat angles P-C4'-P energy: -41.286
tors. eta vs tors. theta energy: -90.568
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -1082.310572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.310572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.595961 (E_RNA)
where:
Base-Base interactions energy: -779.153
where: short stacking energy: -332.731
Base-Backbone interact. energy: -0.426
local terms energy: -306.017056
where:
bonds (distance) C4'-P energy: -48.771
bonds (distance) P-C4' energy: -50.554
flat angles C4'-P-C4' energy: -58.384
flat angles P-C4'-P energy: -47.529
tors. eta vs tors. theta energy: -100.779
Dist. restrs. and SS energy: 3.285 (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: 10
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -1050.617078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.617078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.192818 (E_RNA)
where:
Base-Base interactions energy: -752.259
where: short stacking energy: -317.020
Base-Backbone interact. energy: -0.450
local terms energy: -301.483641
where:
bonds (distance) C4'-P energy: -59.011
bonds (distance) P-C4' energy: -55.071
flat angles C4'-P-C4' energy: -58.239
flat angles P-C4'-P energy: -42.750
tors. eta vs tors. theta energy: -86.413
Dist. restrs. and SS energy: 3.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -1032.096650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.096650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.492247 (E_RNA)
where:
Base-Base interactions energy: -754.580
where: short stacking energy: -306.266
Base-Backbone interact. energy: -0.681
local terms energy: -278.231258
where:
bonds (distance) C4'-P energy: -44.709
bonds (distance) P-C4' energy: -52.289
flat angles C4'-P-C4' energy: -56.938
flat angles P-C4'-P energy: -37.791
tors. eta vs tors. theta energy: -86.503
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: 9, replica: 1
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -957.523316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.523316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.340590 (E_RNA)
where:
Base-Base interactions energy: -725.425
where: short stacking energy: -289.293
Base-Backbone interact. energy: -1.392
local terms energy: -239.523630
where:
bonds (distance) C4'-P energy: -34.672
bonds (distance) P-C4' energy: -46.741
flat angles C4'-P-C4' energy: -63.306
flat angles P-C4'-P energy: -27.553
tors. eta vs tors. theta energy: -67.252
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: 10, replica: 9
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -909.489394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.489394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.966818 (E_RNA)
where:
Base-Base interactions energy: -638.371
where: short stacking energy: -248.769
Base-Backbone interact. energy: -2.198
local terms energy: -277.397375
where:
bonds (distance) C4'-P energy: -65.883
bonds (distance) P-C4' energy: -50.218
flat angles C4'-P-C4' energy: -55.493
flat angles P-C4'-P energy: -35.990
tors. eta vs tors. theta energy: -69.814
Dist. restrs. and SS energy: 8.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1255.115523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.115523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.559522 (E_RNA)
where:
Base-Base interactions energy: -903.159
where: short stacking energy: -380.014
Base-Backbone interact. energy: -0.937
local terms energy: -351.463443
where:
bonds (distance) C4'-P energy: -52.235
bonds (distance) P-C4' energy: -63.042
flat angles C4'-P-C4' energy: -67.612
flat angles P-C4'-P energy: -55.493
tors. eta vs tors. theta energy: -113.081
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -1237.214236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.214236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.851909 (E_RNA)
where:
Base-Base interactions energy: -876.722
where: short stacking energy: -364.210
Base-Backbone interact. energy: -1.756
local terms energy: -359.373882
where:
bonds (distance) C4'-P energy: -61.333
bonds (distance) P-C4' energy: -65.446
flat angles C4'-P-C4' energy: -72.462
flat angles P-C4'-P energy: -51.331
tors. eta vs tors. theta energy: -108.802
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: 3, replica: 5
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -1192.478658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.478658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.052294 (E_RNA)
where:
Base-Base interactions energy: -854.069
where: short stacking energy: -366.166
Base-Backbone interact. energy: -1.679
local terms energy: -337.304194
where:
bonds (distance) C4'-P energy: -59.360
bonds (distance) P-C4' energy: -62.021
flat angles C4'-P-C4' energy: -63.929
flat angles P-C4'-P energy: -49.062
tors. eta vs tors. theta energy: -102.931
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: 8
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -1185.733736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.733736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.272011 (E_RNA)
where:
Base-Base interactions energy: -861.360
where: short stacking energy: -366.813
Base-Backbone interact. energy: -0.706
local terms energy: -325.205875
where:
bonds (distance) C4'-P energy: -52.668
bonds (distance) P-C4' energy: -54.290
flat angles C4'-P-C4' energy: -66.813
flat angles P-C4'-P energy: -48.881
tors. eta vs tors. theta energy: -102.555
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: 5, replica: 3
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -1149.305921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.305921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.883784 (E_RNA)
where:
Base-Base interactions energy: -824.544
where: short stacking energy: -337.778
Base-Backbone interact. energy: -0.238
local terms energy: -327.101500
where:
bonds (distance) C4'-P energy: -59.941
bonds (distance) P-C4' energy: -55.709
flat angles C4'-P-C4' energy: -66.980
flat angles P-C4'-P energy: -49.720
tors. eta vs tors. theta energy: -94.751
Dist. restrs. and SS energy: 2.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -1074.445824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.445824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.658737 (E_RNA)
where:
Base-Base interactions energy: -780.630
where: short stacking energy: -314.077
Base-Backbone interact. energy: 2.513
local terms energy: -298.541218
where:
bonds (distance) C4'-P energy: -52.657
bonds (distance) P-C4' energy: -49.037
flat angles C4'-P-C4' energy: -63.051
flat angles P-C4'-P energy: -45.610
tors. eta vs tors. theta energy: -88.185
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -1068.290152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.290152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.630959 (E_RNA)
where:
Base-Base interactions energy: -785.458
where: short stacking energy: -329.245
Base-Backbone interact. energy: -0.873
local terms energy: -285.299306
where:
bonds (distance) C4'-P energy: -56.500
bonds (distance) P-C4' energy: -39.286
flat angles C4'-P-C4' energy: -59.342
flat angles P-C4'-P energy: -40.312
tors. eta vs tors. theta energy: -89.859
Dist. restrs. and SS energy: 3.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -1040.774597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.774597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.741605 (E_RNA)
where:
Base-Base interactions energy: -762.178
where: short stacking energy: -319.427
Base-Backbone interact. energy: 2.264
local terms energy: -283.827167
where:
bonds (distance) C4'-P energy: -47.317
bonds (distance) P-C4' energy: -40.100
flat angles C4'-P-C4' energy: -62.820
flat angles P-C4'-P energy: -44.878
tors. eta vs tors. theta energy: -88.713
Dist. restrs. and SS energy: 2.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -1003.112860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.112860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.580450 (E_RNA)
where:
Base-Base interactions energy: -710.933
where: short stacking energy: -304.988
Base-Backbone interact. energy: -1.514
local terms energy: -296.133880
where:
bonds (distance) C4'-P energy: -54.420
bonds (distance) P-C4' energy: -52.631
flat angles C4'-P-C4' energy: -60.180
flat angles P-C4'-P energy: -46.888
tors. eta vs tors. theta energy: -82.015
Dist. restrs. and SS energy: 5.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -902.944180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.944180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.919706 (E_RNA)
where:
Base-Base interactions energy: -635.130
where: short stacking energy: -261.243
Base-Backbone interact. energy: -0.401
local terms energy: -274.388263
where:
bonds (distance) C4'-P energy: -50.101
bonds (distance) P-C4' energy: -54.151
flat angles C4'-P-C4' energy: -61.562
flat angles P-C4'-P energy: -33.332
tors. eta vs tors. theta energy: -75.241
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -1242.639214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.639214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.692056 (E_RNA)
where:
Base-Base interactions energy: -898.302
where: short stacking energy: -381.225
Base-Backbone interact. energy: -0.665
local terms energy: -344.725205
where:
bonds (distance) C4'-P energy: -65.157
bonds (distance) P-C4' energy: -56.922
flat angles C4'-P-C4' energy: -72.025
flat angles P-C4'-P energy: -48.620
tors. eta vs tors. theta energy: -102.002
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: 2, replica: 2
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -1234.895240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.895240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.577039 (E_RNA)
where:
Base-Base interactions energy: -879.306
where: short stacking energy: -380.833
Base-Backbone interact. energy: -0.191
local terms energy: -356.080915
where:
bonds (distance) C4'-P energy: -53.169
bonds (distance) P-C4' energy: -66.393
flat angles C4'-P-C4' energy: -73.298
flat angles P-C4'-P energy: -51.463
tors. eta vs tors. theta energy: -111.758
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: 3, replica: 8
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -1196.545082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.545082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.501737 (E_RNA)
where:
Base-Base interactions energy: -872.297
where: short stacking energy: -373.939
Base-Backbone interact. energy: -2.015
local terms energy: -323.189463
where:
bonds (distance) C4'-P energy: -63.454
bonds (distance) P-C4' energy: -49.923
flat angles C4'-P-C4' energy: -65.782
flat angles P-C4'-P energy: -45.256
tors. eta vs tors. theta energy: -98.775
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -1172.880028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.880028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.319541 (E_RNA)
where:
Base-Base interactions energy: -858.595
where: short stacking energy: -347.820
Base-Backbone interact. energy: -0.742
local terms energy: -314.983425
where:
bonds (distance) C4'-P energy: -57.699
bonds (distance) P-C4' energy: -41.997
flat angles C4'-P-C4' energy: -71.146
flat angles P-C4'-P energy: -45.066
tors. eta vs tors. theta energy: -99.074
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -1128.893306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.893306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.022658 (E_RNA)
where:
Base-Base interactions energy: -813.891
where: short stacking energy: -322.076
Base-Backbone interact. energy: -1.738
local terms energy: -315.393571
where:
bonds (distance) C4'-P energy: -57.898
bonds (distance) P-C4' energy: -61.759
flat angles C4'-P-C4' energy: -63.565
flat angles P-C4'-P energy: -43.205
tors. eta vs tors. theta energy: -88.967
Dist. restrs. and SS energy: 2.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -1074.011889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.011889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.567561 (E_RNA)
where:
Base-Base interactions energy: -789.970
where: short stacking energy: -329.201
Base-Backbone interact. energy: -1.215
local terms energy: -288.383059
where:
bonds (distance) C4'-P energy: -45.085
bonds (distance) P-C4' energy: -41.602
flat angles C4'-P-C4' energy: -66.761
flat angles P-C4'-P energy: -42.971
tors. eta vs tors. theta energy: -91.964
Dist. restrs. and SS energy: 5.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -1047.703985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.703985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.260229 (E_RNA)
where:
Base-Base interactions energy: -753.978
where: short stacking energy: -311.726
Base-Backbone interact. energy: -0.781
local terms energy: -297.502015
where:
bonds (distance) C4'-P energy: -44.767
bonds (distance) P-C4' energy: -56.880
flat angles C4'-P-C4' energy: -64.900
flat angles P-C4'-P energy: -41.687
tors. eta vs tors. theta energy: -89.267
Dist. restrs. and SS energy: 4.556 (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: 4
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -1019.424410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.424410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.314438 (E_RNA)
where:
Base-Base interactions energy: -737.106
where: short stacking energy: -292.998
Base-Backbone interact. energy: -0.466
local terms energy: -284.742412
where:
bonds (distance) C4'-P energy: -46.516
bonds (distance) P-C4' energy: -52.160
flat angles C4'-P-C4' energy: -59.969
flat angles P-C4'-P energy: -40.250
tors. eta vs tors. theta energy: -85.847
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: 9
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -954.841120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.841120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.272865 (E_RNA)
where:
Base-Base interactions energy: -667.496
where: short stacking energy: -274.436
Base-Backbone interact. energy: -0.545
local terms energy: -298.231677
where:
bonds (distance) C4'-P energy: -53.784
bonds (distance) P-C4' energy: -60.172
flat angles C4'-P-C4' energy: -56.320
flat angles P-C4'-P energy: -42.688
tors. eta vs tors. theta energy: -85.267
Dist. restrs. and SS energy: 11.432 (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: 82
Temperature: 1.350000
Total energy: -951.746280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.746280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.142500 (E_RNA)
where:
Base-Base interactions energy: -718.827
where: short stacking energy: -307.095
Base-Backbone interact. energy: -0.696
local terms energy: -242.619656
where:
bonds (distance) C4'-P energy: -46.504
bonds (distance) P-C4' energy: -38.259
flat angles C4'-P-C4' energy: -55.364
flat angles P-C4'-P energy: -30.765
tors. eta vs tors. theta energy: -71.727
Dist. restrs. and SS energy: 10.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -1250.106492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.106492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.918432 (E_RNA)
where:
Base-Base interactions energy: -905.312
where: short stacking energy: -377.708
Base-Backbone interact. energy: -0.996
local terms energy: -344.610424
where:
bonds (distance) C4'-P energy: -58.984
bonds (distance) P-C4' energy: -63.497
flat angles C4'-P-C4' energy: -68.418
flat angles P-C4'-P energy: -46.369
tors. eta vs tors. theta energy: -107.343
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: 2, replica: 2
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -1232.754522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.754522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.397515 (E_RNA)
where:
Base-Base interactions energy: -883.649
where: short stacking energy: -382.978
Base-Backbone interact. energy: -0.510
local terms energy: -349.238955
where:
bonds (distance) C4'-P energy: -59.682
bonds (distance) P-C4' energy: -49.832
flat angles C4'-P-C4' energy: -74.786
flat angles P-C4'-P energy: -48.264
tors. eta vs tors. theta energy: -116.675
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: 8
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -1195.589571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.589571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.211524 (E_RNA)
where:
Base-Base interactions energy: -854.952
where: short stacking energy: -358.927
Base-Backbone interact. energy: 0.150
local terms energy: -342.409136
where:
bonds (distance) C4'-P energy: -65.103
bonds (distance) P-C4' energy: -52.013
flat angles C4'-P-C4' energy: -70.591
flat angles P-C4'-P energy: -51.319
tors. eta vs tors. theta energy: -103.382
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: 4, replica: 3
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -1156.720933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.720933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.493971 (E_RNA)
where:
Base-Base interactions energy: -840.518
where: short stacking energy: -336.356
Base-Backbone interact. energy: -0.569
local terms energy: -317.406680
where:
bonds (distance) C4'-P energy: -53.911
bonds (distance) P-C4' energy: -55.816
flat angles C4'-P-C4' energy: -68.262
flat angles P-C4'-P energy: -50.457
tors. eta vs tors. theta energy: -88.961
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: 5, replica: 5
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -1158.761408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.761408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.327693 (E_RNA)
where:
Base-Base interactions energy: -819.320
where: short stacking energy: -335.260
Base-Backbone interact. energy: -0.800
local terms energy: -339.207935
where:
bonds (distance) C4'-P energy: -57.115
bonds (distance) P-C4' energy: -62.036
flat angles C4'-P-C4' energy: -73.086
flat angles P-C4'-P energy: -47.978
tors. eta vs tors. theta energy: -98.993
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: 6, replica: 10
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -1076.782002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.782002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.487457 (E_RNA)
where:
Base-Base interactions energy: -798.340
where: short stacking energy: -329.183
Base-Backbone interact. energy: 3.021
local terms energy: -283.168410
where:
bonds (distance) C4'-P energy: -51.415
bonds (distance) P-C4' energy: -53.662
flat angles C4'-P-C4' energy: -54.168
flat angles P-C4'-P energy: -36.861
tors. eta vs tors. theta energy: -87.063
Dist. restrs. and SS energy: 1.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -1031.283888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.283888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.482805 (E_RNA)
where:
Base-Base interactions energy: -740.919
where: short stacking energy: -316.286
Base-Backbone interact. energy: -1.280
local terms energy: -298.284237
where:
bonds (distance) C4'-P energy: -45.966
bonds (distance) P-C4' energy: -48.164
flat angles C4'-P-C4' energy: -67.378
flat angles P-C4'-P energy: -43.892
tors. eta vs tors. theta energy: -92.884
Dist. restrs. and SS energy: 9.199 (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: 4
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -1067.714485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.714485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.060586 (E_RNA)
where:
Base-Base interactions energy: -787.683
where: short stacking energy: -314.654
Base-Backbone interact. energy: -2.642
local terms energy: -283.735328
where:
bonds (distance) C4'-P energy: -39.241
bonds (distance) P-C4' energy: -49.920
flat angles C4'-P-C4' energy: -60.962
flat angles P-C4'-P energy: -47.969
tors. eta vs tors. theta energy: -85.644
Dist. restrs. and SS energy: 6.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -956.776619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.776619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.415133 (E_RNA)
where:
Base-Base interactions energy: -691.786
where: short stacking energy: -283.386
Base-Backbone interact. energy: -0.056
local terms energy: -272.573391
where:
bonds (distance) C4'-P energy: -54.724
bonds (distance) P-C4' energy: -44.671
flat angles C4'-P-C4' energy: -62.507
flat angles P-C4'-P energy: -30.220
tors. eta vs tors. theta energy: -80.451
Dist. restrs. and SS energy: 7.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -967.235202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.235202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.172160 (E_RNA)
where:
Base-Base interactions energy: -710.041
where: short stacking energy: -286.867
Base-Backbone interact. energy: -1.212
local terms energy: -261.918885
where:
bonds (distance) C4'-P energy: -45.409
bonds (distance) P-C4' energy: -49.355
flat angles C4'-P-C4' energy: -57.894
flat angles P-C4'-P energy: -33.868
tors. eta vs tors. theta energy: -75.394
Dist. restrs. and SS energy: 5.937 (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: 2
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1243.450323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.450323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.326077 (E_RNA)
where:
Base-Base interactions energy: -882.975
where: short stacking energy: -378.097
Base-Backbone interact. energy: -0.054
local terms energy: -361.297768
where:
bonds (distance) C4'-P energy: -62.145
bonds (distance) P-C4' energy: -57.678
flat angles C4'-P-C4' energy: -75.331
flat angles P-C4'-P energy: -55.004
tors. eta vs tors. theta energy: -111.140
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -1255.885047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.885047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.577143 (E_RNA)
where:
Base-Base interactions energy: -901.193
where: short stacking energy: -369.606
Base-Backbone interact. energy: -0.040
local terms energy: -355.343898
where:
bonds (distance) C4'-P energy: -64.331
bonds (distance) P-C4' energy: -59.179
flat angles C4'-P-C4' energy: -72.533
flat angles P-C4'-P energy: -49.246
tors. eta vs tors. theta energy: -110.055
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -1196.771182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.771182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.081585 (E_RNA)
where:
Base-Base interactions energy: -855.680
where: short stacking energy: -364.760
Base-Backbone interact. energy: -1.552
local terms energy: -340.849414
where:
bonds (distance) C4'-P energy: -56.268
bonds (distance) P-C4' energy: -57.014
flat angles C4'-P-C4' energy: -70.835
flat angles P-C4'-P energy: -55.895
tors. eta vs tors. theta energy: -100.837
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -1136.174833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.174833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.513640 (E_RNA)
where:
Base-Base interactions energy: -825.579
where: short stacking energy: -341.916
Base-Backbone interact. energy: -1.113
local terms energy: -311.821584
where:
bonds (distance) C4'-P energy: -53.840
bonds (distance) P-C4' energy: -43.290
flat angles C4'-P-C4' energy: -69.820
flat angles P-C4'-P energy: -53.393
tors. eta vs tors. theta energy: -91.479
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: 5, replica: 5
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -1156.371597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.371597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.602830 (E_RNA)
where:
Base-Base interactions energy: -823.936
where: short stacking energy: -328.172
Base-Backbone interact. energy: -1.439
local terms energy: -332.227235
where:
bonds (distance) C4'-P energy: -65.912
bonds (distance) P-C4' energy: -60.718
flat angles C4'-P-C4' energy: -68.528
flat angles P-C4'-P energy: -40.337
tors. eta vs tors. theta energy: -96.732
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: 10
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -1098.287682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.287682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.890837 (E_RNA)
where:
Base-Base interactions energy: -820.913
where: short stacking energy: -348.656
Base-Backbone interact. energy: 0.648
local terms energy: -282.625802
where:
bonds (distance) C4'-P energy: -46.947
bonds (distance) P-C4' energy: -52.250
flat angles C4'-P-C4' energy: -58.173
flat angles P-C4'-P energy: -29.457
tors. eta vs tors. theta energy: -95.799
Dist. restrs. and SS energy: 4.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -1043.696390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.696390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.240852 (E_RNA)
where:
Base-Base interactions energy: -750.137
where: short stacking energy: -314.108
Base-Backbone interact. energy: 0.066
local terms energy: -301.169669
where:
bonds (distance) C4'-P energy: -46.814
bonds (distance) P-C4' energy: -54.113
flat angles C4'-P-C4' energy: -61.800
flat angles P-C4'-P energy: -45.329
tors. eta vs tors. theta energy: -93.113
Dist. restrs. and SS energy: 7.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -1085.838327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.838327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.939343 (E_RNA)
where:
Base-Base interactions energy: -819.177
where: short stacking energy: -325.496
Base-Backbone interact. energy: -1.582
local terms energy: -267.180284
where:
bonds (distance) C4'-P energy: -37.346
bonds (distance) P-C4' energy: -37.793
flat angles C4'-P-C4' energy: -52.364
flat angles P-C4'-P energy: -49.406
tors. eta vs tors. theta energy: -90.272
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: 9, replica: 9
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -930.880652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.880652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.833696 (E_RNA)
where:
Base-Base interactions energy: -664.469
where: short stacking energy: -284.562
Base-Backbone interact. energy: -0.153
local terms energy: -274.211580
where:
bonds (distance) C4'-P energy: -49.601
bonds (distance) P-C4' energy: -39.897
flat angles C4'-P-C4' energy: -66.541
flat angles P-C4'-P energy: -32.819
tors. eta vs tors. theta energy: -85.353
Dist. restrs. and SS energy: 7.953 (S_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: 84
Temperature: 1.350000
Total energy: -954.724596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.724596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.542487 (E_RNA)
where:
Base-Base interactions energy: -706.597
where: short stacking energy: -291.577
Base-Backbone interact. energy: -1.883
local terms energy: -253.061997
where:
bonds (distance) C4'-P energy: -38.404
bonds (distance) P-C4' energy: -50.289
flat angles C4'-P-C4' energy: -50.743
flat angles P-C4'-P energy: -30.935
tors. eta vs tors. theta energy: -82.692
Dist. restrs. and SS energy: 6.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -1267.832973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.832973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.293562 (E_RNA)
where:
Base-Base interactions energy: -905.643
where: short stacking energy: -387.343
Base-Backbone interact. energy: -0.077
local terms energy: -362.573752
where:
bonds (distance) C4'-P energy: -57.673
bonds (distance) P-C4' energy: -60.837
flat angles C4'-P-C4' energy: -76.453
flat angles P-C4'-P energy: -55.887
tors. eta vs tors. theta energy: -111.723
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: 2, replica: 6
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -1249.448467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.448467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.739354 (E_RNA)
where:
Base-Base interactions energy: -899.084
where: short stacking energy: -374.673
Base-Backbone interact. energy: -0.128
local terms energy: -350.527640
where:
bonds (distance) C4'-P energy: -65.792
bonds (distance) P-C4' energy: -53.815
flat angles C4'-P-C4' energy: -64.985
flat angles P-C4'-P energy: -58.879
tors. eta vs tors. theta energy: -107.057
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: 8
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -1183.898760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.898760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.481294 (E_RNA)
where:
Base-Base interactions energy: -865.398
where: short stacking energy: -361.765
Base-Backbone interact. energy: 0.171
local terms energy: -319.254338
where:
bonds (distance) C4'-P energy: -51.928
bonds (distance) P-C4' energy: -55.845
flat angles C4'-P-C4' energy: -72.428
flat angles P-C4'-P energy: -41.900
tors. eta vs tors. theta energy: -97.154
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: 4, replica: 3
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -1146.481033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.481033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.850786 (E_RNA)
where:
Base-Base interactions energy: -827.618
where: short stacking energy: -341.367
Base-Backbone interact. energy: -1.495
local terms energy: -318.737509
where:
bonds (distance) C4'-P energy: -65.457
bonds (distance) P-C4' energy: -54.523
flat angles C4'-P-C4' energy: -58.232
flat angles P-C4'-P energy: -43.784
tors. eta vs tors. theta energy: -96.742
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -1156.037318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.037318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.373722 (E_RNA)
where:
Base-Base interactions energy: -821.904
where: short stacking energy: -337.313
Base-Backbone interact. energy: 0.467
local terms energy: -334.936307
where:
bonds (distance) C4'-P energy: -56.170
bonds (distance) P-C4' energy: -59.136
flat angles C4'-P-C4' energy: -68.654
flat angles P-C4'-P energy: -49.460
tors. eta vs tors. theta energy: -101.515
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: 6, replica: 10
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -1104.578453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.578453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.956171 (E_RNA)
where:
Base-Base interactions energy: -789.677
where: short stacking energy: -339.361
Base-Backbone interact. energy: -2.044
local terms energy: -314.235316
where:
bonds (distance) C4'-P energy: -47.763
bonds (distance) P-C4' energy: -61.222
flat angles C4'-P-C4' energy: -63.129
flat angles P-C4'-P energy: -53.299
tors. eta vs tors. theta energy: -88.821
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -1054.601723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.601723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.606779 (E_RNA)
where:
Base-Base interactions energy: -745.023
where: short stacking energy: -321.928
Base-Backbone interact. energy: -1.840
local terms energy: -314.744027
where:
bonds (distance) C4'-P energy: -48.664
bonds (distance) P-C4' energy: -58.312
flat angles C4'-P-C4' energy: -67.997
flat angles P-C4'-P energy: -45.010
tors. eta vs tors. theta energy: -94.762
Dist. restrs. and SS energy: 7.005 (S_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: 85
Temperature: 1.250000
Total energy: -1048.078837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.078837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.670951 (E_RNA)
where:
Base-Base interactions energy: -776.720
where: short stacking energy: -316.382
Base-Backbone interact. energy: -0.699
local terms energy: -273.251888
where:
bonds (distance) C4'-P energy: -35.528
bonds (distance) P-C4' energy: -51.336
flat angles C4'-P-C4' energy: -58.659
flat angles P-C4'-P energy: -42.606
tors. eta vs tors. theta energy: -85.123
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: 9, replica: 9
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -981.891234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.891234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.491523 (E_RNA)
where:
Base-Base interactions energy: -708.179
where: short stacking energy: -309.311
Base-Backbone interact. energy: -0.106
local terms energy: -280.205993
where:
bonds (distance) C4'-P energy: -55.167
bonds (distance) P-C4' energy: -54.705
flat angles C4'-P-C4' energy: -52.778
flat angles P-C4'-P energy: -32.896
tors. eta vs tors. theta energy: -84.661
Dist. restrs. and SS energy: 6.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -959.615637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.615637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.910202 (E_RNA)
where:
Base-Base interactions energy: -707.591
where: short stacking energy: -303.056
Base-Backbone interact. energy: -0.755
local terms energy: -258.564300
where:
bonds (distance) C4'-P energy: -45.001
bonds (distance) P-C4' energy: -45.979
flat angles C4'-P-C4' energy: -50.211
flat angles P-C4'-P energy: -30.507
tors. eta vs tors. theta energy: -86.867
Dist. restrs. and SS energy: 7.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1259.736828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.736828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.225745 (E_RNA)
where:
Base-Base interactions energy: -896.703
where: short stacking energy: -381.812
Base-Backbone interact. energy: -0.954
local terms energy: -362.568994
where:
bonds (distance) C4'-P energy: -53.999
bonds (distance) P-C4' energy: -69.068
flat angles C4'-P-C4' energy: -73.784
flat angles P-C4'-P energy: -58.652
tors. eta vs tors. theta energy: -107.066
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: 86
Temperature: 0.950000
Total energy: -1249.529569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.529569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.068461 (E_RNA)
where:
Base-Base interactions energy: -907.609
where: short stacking energy: -385.082
Base-Backbone interact. energy: -0.482
local terms energy: -341.977383
where:
bonds (distance) C4'-P energy: -45.898
bonds (distance) P-C4' energy: -55.640
flat angles C4'-P-C4' energy: -73.859
flat angles P-C4'-P energy: -54.552
tors. eta vs tors. theta energy: -112.028
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: 3, replica: 8
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -1217.170762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.170762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.920288 (E_RNA)
where:
Base-Base interactions energy: -873.862
where: short stacking energy: -364.000
Base-Backbone interact. energy: -1.654
local terms energy: -342.403838
where:
bonds (distance) C4'-P energy: -59.400
bonds (distance) P-C4' energy: -58.097
flat angles C4'-P-C4' energy: -71.601
flat angles P-C4'-P energy: -46.236
tors. eta vs tors. theta energy: -107.069
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: 4, replica: 3
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -1161.684900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.684900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.052104 (E_RNA)
where:
Base-Base interactions energy: -829.335
where: short stacking energy: -347.657
Base-Backbone interact. energy: -1.521
local terms energy: -332.195215
where:
bonds (distance) C4'-P energy: -52.862
bonds (distance) P-C4' energy: -63.978
flat angles C4'-P-C4' energy: -66.036
flat angles P-C4'-P energy: -50.001
tors. eta vs tors. theta energy: -99.318
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: 5, replica: 5
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -1165.083403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.083403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.465277 (E_RNA)
where:
Base-Base interactions energy: -841.184
where: short stacking energy: -345.076
Base-Backbone interact. energy: 5.168
local terms energy: -330.449855
where:
bonds (distance) C4'-P energy: -55.804
bonds (distance) P-C4' energy: -59.678
flat angles C4'-P-C4' energy: -66.589
flat angles P-C4'-P energy: -47.603
tors. eta vs tors. theta energy: -100.775
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: 6, replica: 10
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -1122.623345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.623345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.397936 (E_RNA)
where:
Base-Base interactions energy: -800.582
where: short stacking energy: -328.977
Base-Backbone interact. energy: -1.027
local terms energy: -321.788990
where:
bonds (distance) C4'-P energy: -62.531
bonds (distance) P-C4' energy: -56.472
flat angles C4'-P-C4' energy: -64.082
flat angles P-C4'-P energy: -41.698
tors. eta vs tors. theta energy: -97.006
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -1072.366586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.366586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.416334 (E_RNA)
where:
Base-Base interactions energy: -771.886
where: short stacking energy: -312.960
Base-Backbone interact. energy: -0.446
local terms energy: -304.084885
where:
bonds (distance) C4'-P energy: -44.426
bonds (distance) P-C4' energy: -55.799
flat angles C4'-P-C4' energy: -65.552
flat angles P-C4'-P energy: -51.228
tors. eta vs tors. theta energy: -87.080
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: 7
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -1036.188799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.188799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.036084 (E_RNA)
where:
Base-Base interactions energy: -751.296
where: short stacking energy: -321.402
Base-Backbone interact. energy: -0.479
local terms energy: -291.260561
where:
bonds (distance) C4'-P energy: -43.049
bonds (distance) P-C4' energy: -45.668
flat angles C4'-P-C4' energy: -71.456
flat angles P-C4'-P energy: -37.121
tors. eta vs tors. theta energy: -93.967
Dist. restrs. and SS energy: 6.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -950.115759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.115759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.939150 (E_RNA)
where:
Base-Base interactions energy: -691.544
where: short stacking energy: -282.225
Base-Backbone interact. energy: 0.672
local terms energy: -268.067248
where:
bonds (distance) C4'-P energy: -45.379
bonds (distance) P-C4' energy: -37.370
flat angles C4'-P-C4' energy: -64.978
flat angles P-C4'-P energy: -42.275
tors. eta vs tors. theta energy: -78.065
Dist. restrs. and SS energy: 8.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -941.150123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.150123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.895050 (E_RNA)
where:
Base-Base interactions energy: -659.953
where: short stacking energy: -295.440
Base-Backbone interact. energy: -0.843
local terms energy: -288.098816
where:
bonds (distance) C4'-P energy: -52.380
bonds (distance) P-C4' energy: -52.907
flat angles C4'-P-C4' energy: -55.642
flat angles P-C4'-P energy: -41.875
tors. eta vs tors. theta energy: -85.294
Dist. restrs. and SS energy: 7.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1255.064696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.064696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.635029 (E_RNA)
where:
Base-Base interactions energy: -894.972
where: short stacking energy: -383.790
Base-Backbone interact. energy: -0.432
local terms energy: -360.231683
where:
bonds (distance) C4'-P energy: -60.166
bonds (distance) P-C4' energy: -61.335
flat angles C4'-P-C4' energy: -73.123
flat angles P-C4'-P energy: -50.481
tors. eta vs tors. theta energy: -115.127
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: 6
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1243.364647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.364647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.926891 (E_RNA)
where:
Base-Base interactions energy: -888.678
where: short stacking energy: -378.550
Base-Backbone interact. energy: -0.786
local terms energy: -354.462965
where:
bonds (distance) C4'-P energy: -53.898
bonds (distance) P-C4' energy: -71.733
flat angles C4'-P-C4' energy: -69.293
flat angles P-C4'-P energy: -52.067
tors. eta vs tors. theta energy: -107.472
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: 8
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -1219.970971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.970971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.924249 (E_RNA)
where:
Base-Base interactions energy: -877.898
where: short stacking energy: -364.263
Base-Backbone interact. energy: -0.479
local terms energy: -342.547672
where:
bonds (distance) C4'-P energy: -55.274
bonds (distance) P-C4' energy: -59.628
flat angles C4'-P-C4' energy: -70.466
flat angles P-C4'-P energy: -52.149
tors. eta vs tors. theta energy: -105.031
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: 4, replica: 3
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -1174.532952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.532952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.170348 (E_RNA)
where:
Base-Base interactions energy: -857.741
where: short stacking energy: -352.934
Base-Backbone interact. energy: -1.259
local terms energy: -320.170116
where:
bonds (distance) C4'-P energy: -49.010
bonds (distance) P-C4' energy: -53.381
flat angles C4'-P-C4' energy: -72.113
flat angles P-C4'-P energy: -42.041
tors. eta vs tors. theta energy: -103.626
Dist. restrs. and SS energy: 4.637 (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: 5
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -1122.193702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.193702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.945690 (E_RNA)
where:
Base-Base interactions energy: -805.735
where: short stacking energy: -325.912
Base-Backbone interact. energy: -0.738
local terms energy: -316.473402
where:
bonds (distance) C4'-P energy: -61.454
bonds (distance) P-C4' energy: -59.857
flat angles C4'-P-C4' energy: -66.482
flat angles P-C4'-P energy: -44.370
tors. eta vs tors. theta energy: -84.310
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: 6, replica: 4
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -1089.924186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.924186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.443580 (E_RNA)
where:
Base-Base interactions energy: -792.217
where: short stacking energy: -325.391
Base-Backbone interact. energy: -2.079
local terms energy: -300.147425
where:
bonds (distance) C4'-P energy: -52.140
bonds (distance) P-C4' energy: -51.815
flat angles C4'-P-C4' energy: -69.806
flat angles P-C4'-P energy: -39.678
tors. eta vs tors. theta energy: -86.709
Dist. restrs. and SS energy: 4.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -1074.848759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.848759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.183262 (E_RNA)
where:
Base-Base interactions energy: -789.273
where: short stacking energy: -328.445
Base-Backbone interact. energy: -0.422
local terms energy: -289.488369
where:
bonds (distance) C4'-P energy: -53.164
bonds (distance) P-C4' energy: -48.968
flat angles C4'-P-C4' energy: -56.813
flat angles P-C4'-P energy: -40.592
tors. eta vs tors. theta energy: -89.952
Dist. restrs. and SS energy: 4.335 (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: 1
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -995.925369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.925369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.782619 (E_RNA)
where:
Base-Base interactions energy: -725.444
where: short stacking energy: -305.085
Base-Backbone interact. energy: -0.885
local terms energy: -277.454098
where:
bonds (distance) C4'-P energy: -50.468
bonds (distance) P-C4' energy: -55.611
flat angles C4'-P-C4' energy: -59.036
flat angles P-C4'-P energy: -35.284
tors. eta vs tors. theta energy: -77.055
Dist. restrs. and SS energy: 7.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -1005.565337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.565337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.843765 (E_RNA)
where:
Base-Base interactions energy: -722.173
where: short stacking energy: -310.346
Base-Backbone interact. energy: 2.046
local terms energy: -288.716689
where:
bonds (distance) C4'-P energy: -52.983
bonds (distance) P-C4' energy: -49.732
flat angles C4'-P-C4' energy: -58.265
flat angles P-C4'-P energy: -36.887
tors. eta vs tors. theta energy: -90.850
Dist. restrs. and SS energy: 3.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -978.717056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.717056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.714228 (E_RNA)
where:
Base-Base interactions energy: -714.695
where: short stacking energy: -294.245
Base-Backbone interact. energy: -0.625
local terms energy: -267.394024
where:
bonds (distance) C4'-P energy: -55.269
bonds (distance) P-C4' energy: -55.761
flat angles C4'-P-C4' energy: -59.615
flat angles P-C4'-P energy: -13.640
tors. eta vs tors. theta energy: -83.110
Dist. restrs. and SS energy: 3.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1258.965148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.965148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.583239 (E_RNA)
where:
Base-Base interactions energy: -888.705
where: short stacking energy: -377.174
Base-Backbone interact. energy: -0.750
local terms energy: -370.128709
where:
bonds (distance) C4'-P energy: -57.794
bonds (distance) P-C4' energy: -67.347
flat angles C4'-P-C4' energy: -70.510
flat angles P-C4'-P energy: -63.287
tors. eta vs tors. theta energy: -111.190
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: 2, replica: 6
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -1228.010300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.010300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.656103 (E_RNA)
where:
Base-Base interactions energy: -892.313
where: short stacking energy: -386.073
Base-Backbone interact. energy: -0.292
local terms energy: -336.051095
where:
bonds (distance) C4'-P energy: -53.551
bonds (distance) P-C4' energy: -52.236
flat angles C4'-P-C4' energy: -70.867
flat angles P-C4'-P energy: -49.389
tors. eta vs tors. theta energy: -110.008
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: 8
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -1217.675743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.675743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.935979 (E_RNA)
where:
Base-Base interactions energy: -878.098
where: short stacking energy: -366.672
Base-Backbone interact. energy: -1.464
local terms energy: -339.374157
where:
bonds (distance) C4'-P energy: -51.604
bonds (distance) P-C4' energy: -59.374
flat angles C4'-P-C4' energy: -74.167
flat angles P-C4'-P energy: -53.769
tors. eta vs tors. theta energy: -100.460
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: 3
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -1160.365743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.365743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.951397 (E_RNA)
where:
Base-Base interactions energy: -828.193
where: short stacking energy: -336.300
Base-Backbone interact. energy: -0.080
local terms energy: -334.678290
where:
bonds (distance) C4'-P energy: -58.555
bonds (distance) P-C4' energy: -70.115
flat angles C4'-P-C4' energy: -64.942
flat angles P-C4'-P energy: -43.068
tors. eta vs tors. theta energy: -97.998
Dist. restrs. and SS energy: 2.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -1129.143725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.143725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.469917 (E_RNA)
where:
Base-Base interactions energy: -827.039
where: short stacking energy: -328.415
Base-Backbone interact. energy: -0.762
local terms energy: -302.669315
where:
bonds (distance) C4'-P energy: -53.641
bonds (distance) P-C4' energy: -54.425
flat angles C4'-P-C4' energy: -55.139
flat angles P-C4'-P energy: -39.526
tors. eta vs tors. theta energy: -99.939
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: 6, replica: 4
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -1099.200927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.200927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.576283 (E_RNA)
where:
Base-Base interactions energy: -803.125
where: short stacking energy: -331.738
Base-Backbone interact. energy: 3.767
local terms energy: -302.217859
where:
bonds (distance) C4'-P energy: -66.381
bonds (distance) P-C4' energy: -46.312
flat angles C4'-P-C4' energy: -58.544
flat angles P-C4'-P energy: -35.311
tors. eta vs tors. theta energy: -95.670
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: 7, replica: 10
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -1063.467812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.467812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.571053 (E_RNA)
where:
Base-Base interactions energy: -762.728
where: short stacking energy: -315.248
Base-Backbone interact. energy: -0.647
local terms energy: -301.195798
where:
bonds (distance) C4'-P energy: -48.785
bonds (distance) P-C4' energy: -55.726
flat angles C4'-P-C4' energy: -64.627
flat angles P-C4'-P energy: -47.356
tors. eta vs tors. theta energy: -84.701
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -987.612955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.612955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.515514 (E_RNA)
where:
Base-Base interactions energy: -720.581
where: short stacking energy: -280.244
Base-Backbone interact. energy: -0.542
local terms energy: -271.392268
where:
bonds (distance) C4'-P energy: -49.822
bonds (distance) P-C4' energy: -52.644
flat angles C4'-P-C4' energy: -64.057
flat angles P-C4'-P energy: -27.940
tors. eta vs tors. theta energy: -76.928
Dist. restrs. and SS energy: 4.903 (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: 9
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -989.313321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.313321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.483682 (E_RNA)
where:
Base-Base interactions energy: -707.079
where: short stacking energy: -292.389
Base-Backbone interact. energy: 1.570
local terms energy: -289.974973
where:
bonds (distance) C4'-P energy: -48.305
bonds (distance) P-C4' energy: -53.695
flat angles C4'-P-C4' energy: -68.099
flat angles P-C4'-P energy: -33.665
tors. eta vs tors. theta energy: -86.211
Dist. restrs. and SS energy: 6.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -962.277072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.277072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.647023 (E_RNA)
where:
Base-Base interactions energy: -687.127
where: short stacking energy: -290.018
Base-Backbone interact. energy: -0.173
local terms energy: -282.347157
where:
bonds (distance) C4'-P energy: -39.513
bonds (distance) P-C4' energy: -65.346
flat angles C4'-P-C4' energy: -58.909
flat angles P-C4'-P energy: -36.994
tors. eta vs tors. theta energy: -81.584
Dist. restrs. and SS energy: 7.370 (S_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: 89
Temperature: 0.900000
Total energy: -1268.445822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.445822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.740460 (E_RNA)
where:
Base-Base interactions energy: -896.866
where: short stacking energy: -392.683
Base-Backbone interact. energy: -0.519
local terms energy: -372.355790
where:
bonds (distance) C4'-P energy: -68.417
bonds (distance) P-C4' energy: -56.988
flat angles C4'-P-C4' energy: -75.860
flat angles P-C4'-P energy: -57.937
tors. eta vs tors. theta energy: -113.154
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1220.660084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.660084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.073466 (E_RNA)
where:
Base-Base interactions energy: -883.543
where: short stacking energy: -376.565
Base-Backbone interact. energy: -1.916
local terms energy: -335.614228
where:
bonds (distance) C4'-P energy: -62.673
bonds (distance) P-C4' energy: -59.399
flat angles C4'-P-C4' energy: -69.545
flat angles P-C4'-P energy: -42.161
tors. eta vs tors. theta energy: -101.835
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: 3, replica: 6
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -1207.975053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.975053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.822383 (E_RNA)
where:
Base-Base interactions energy: -878.609
where: short stacking energy: -367.791
Base-Backbone interact. energy: -0.117
local terms energy: -330.095579
where:
bonds (distance) C4'-P energy: -53.430
bonds (distance) P-C4' energy: -56.999
flat angles C4'-P-C4' energy: -68.264
flat angles P-C4'-P energy: -44.969
tors. eta vs tors. theta energy: -106.433
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: 4, replica: 3
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -1180.994885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.994885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.969987 (E_RNA)
where:
Base-Base interactions energy: -849.094
where: short stacking energy: -365.144
Base-Backbone interact. energy: -1.448
local terms energy: -332.428334
where:
bonds (distance) C4'-P energy: -51.892
bonds (distance) P-C4' energy: -61.888
flat angles C4'-P-C4' energy: -66.212
flat angles P-C4'-P energy: -47.568
tors. eta vs tors. theta energy: -104.868
Dist. restrs. and SS energy: 1.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -1114.594857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.594857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.263565 (E_RNA)
where:
Base-Base interactions energy: -802.062
where: short stacking energy: -345.399
Base-Backbone interact. energy: -0.802
local terms energy: -312.399480
where:
bonds (distance) C4'-P energy: -56.469
bonds (distance) P-C4' energy: -61.362
flat angles C4'-P-C4' energy: -61.803
flat angles P-C4'-P energy: -36.635
tors. eta vs tors. theta energy: -96.130
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -1080.998804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.998804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.211248 (E_RNA)
where:
Base-Base interactions energy: -786.657
where: short stacking energy: -335.014
Base-Backbone interact. energy: -0.351
local terms energy: -295.202519
where:
bonds (distance) C4'-P energy: -50.723
bonds (distance) P-C4' energy: -46.961
flat angles C4'-P-C4' energy: -66.043
flat angles P-C4'-P energy: -42.453
tors. eta vs tors. theta energy: -89.022
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: 7, replica: 4
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -1075.026620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.026620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.296061 (E_RNA)
where:
Base-Base interactions energy: -785.118
where: short stacking energy: -318.826
Base-Backbone interact. energy: 1.653
local terms energy: -293.831767
where:
bonds (distance) C4'-P energy: -51.329
bonds (distance) P-C4' energy: -58.556
flat angles C4'-P-C4' energy: -63.487
flat angles P-C4'-P energy: -34.483
tors. eta vs tors. theta energy: -85.976
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: 8, replica: 1
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -1030.392583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.392583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.212731 (E_RNA)
where:
Base-Base interactions energy: -740.774
where: short stacking energy: -313.384
Base-Backbone interact. energy: -0.163
local terms energy: -296.275385
where:
bonds (distance) C4'-P energy: -55.976
bonds (distance) P-C4' energy: -50.669
flat angles C4'-P-C4' energy: -62.239
flat angles P-C4'-P energy: -35.207
tors. eta vs tors. theta energy: -92.185
Dist. restrs. and SS energy: 6.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -942.394256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.394256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.356314 (E_RNA)
where:
Base-Base interactions energy: -685.488
where: short stacking energy: -274.133
Base-Backbone interact. energy: -0.659
local terms energy: -264.209007
where:
bonds (distance) C4'-P energy: -48.486
bonds (distance) P-C4' energy: -55.473
flat angles C4'-P-C4' energy: -57.599
flat angles P-C4'-P energy: -30.782
tors. eta vs tors. theta energy: -71.869
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: 10, replica: 7
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -952.859831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.859831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.818682 (E_RNA)
where:
Base-Base interactions energy: -697.514
where: short stacking energy: -286.555
Base-Backbone interact. energy: -0.324
local terms energy: -263.980265
where:
bonds (distance) C4'-P energy: -46.142
bonds (distance) P-C4' energy: -41.423
flat angles C4'-P-C4' energy: -58.658
flat angles P-C4'-P energy: -34.813
tors. eta vs tors. theta energy: -82.945
Dist. restrs. and SS energy: 8.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1237.705542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.705542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.370707 (E_RNA)
where:
Base-Base interactions energy: -890.997
where: short stacking energy: -372.765
Base-Backbone interact. energy: 0.980
local terms energy: -348.353686
where:
bonds (distance) C4'-P energy: -62.586
bonds (distance) P-C4' energy: -63.697
flat angles C4'-P-C4' energy: -69.986
flat angles P-C4'-P energy: -45.445
tors. eta vs tors. theta energy: -106.640
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: 2
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1243.689352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.689352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.621413 (E_RNA)
where:
Base-Base interactions energy: -879.382
where: short stacking energy: -381.624
Base-Backbone interact. energy: -0.235
local terms energy: -365.004281
where:
bonds (distance) C4'-P energy: -74.548
bonds (distance) P-C4' energy: -58.970
flat angles C4'-P-C4' energy: -73.872
flat angles P-C4'-P energy: -46.650
tors. eta vs tors. theta energy: -110.964
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: 6
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -1204.888663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.888663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.518746 (E_RNA)
where:
Base-Base interactions energy: -866.379
where: short stacking energy: -354.838
Base-Backbone interact. energy: -0.811
local terms energy: -338.328156
where:
bonds (distance) C4'-P energy: -62.943
bonds (distance) P-C4' energy: -59.644
flat angles C4'-P-C4' energy: -67.725
flat angles P-C4'-P energy: -46.298
tors. eta vs tors. theta energy: -101.718
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: 3
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -1151.647735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.647735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.294807 (E_RNA)
where:
Base-Base interactions energy: -822.234
where: short stacking energy: -347.249
Base-Backbone interact. energy: -0.242
local terms energy: -331.818943
where:
bonds (distance) C4'-P energy: -61.454
bonds (distance) P-C4' energy: -57.329
flat angles C4'-P-C4' energy: -66.920
flat angles P-C4'-P energy: -47.526
tors. eta vs tors. theta energy: -98.590
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -1108.217581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.217581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.103716 (E_RNA)
where:
Base-Base interactions energy: -784.800
where: short stacking energy: -330.133
Base-Backbone interact. energy: -0.790
local terms energy: -324.513864
where:
bonds (distance) C4'-P energy: -59.320
bonds (distance) P-C4' energy: -58.077
flat angles C4'-P-C4' energy: -66.860
flat angles P-C4'-P energy: -49.470
tors. eta vs tors. theta energy: -90.787
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -1095.914161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.914161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.849645 (E_RNA)
where:
Base-Base interactions energy: -797.800
where: short stacking energy: -332.898
Base-Backbone interact. energy: -1.516
local terms energy: -297.533938
where:
bonds (distance) C4'-P energy: -43.896
bonds (distance) P-C4' energy: -49.191
flat angles C4'-P-C4' energy: -59.582
flat angles P-C4'-P energy: -45.306
tors. eta vs tors. theta energy: -99.560
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: 4
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -1085.793508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.793508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.930531 (E_RNA)
where:
Base-Base interactions energy: -781.610
where: short stacking energy: -330.963
Base-Backbone interact. energy: -0.397
local terms energy: -306.923851
where:
bonds (distance) C4'-P energy: -63.009
bonds (distance) P-C4' energy: -56.182
flat angles C4'-P-C4' energy: -60.649
flat angles P-C4'-P energy: -39.947
tors. eta vs tors. theta energy: -87.136
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: 8, replica: 1
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -1046.372835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.372835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.467190 (E_RNA)
where:
Base-Base interactions energy: -749.545
where: short stacking energy: -316.104
Base-Backbone interact. energy: -0.959
local terms energy: -300.962764
where:
bonds (distance) C4'-P energy: -59.651
bonds (distance) P-C4' energy: -43.942
flat angles C4'-P-C4' energy: -64.114
flat angles P-C4'-P energy: -39.561
tors. eta vs tors. theta energy: -93.695
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: 9, replica: 7
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -994.330235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.330235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.008348 (E_RNA)
where:
Base-Base interactions energy: -731.530
where: short stacking energy: -310.776
Base-Backbone interact. energy: 2.133
local terms energy: -278.611678
where:
bonds (distance) C4'-P energy: -49.300
bonds (distance) P-C4' energy: -40.390
flat angles C4'-P-C4' energy: -57.720
flat angles P-C4'-P energy: -38.984
tors. eta vs tors. theta energy: -92.217
Dist. restrs. and SS energy: 13.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -939.955459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.955459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.145039 (E_RNA)
where:
Base-Base interactions energy: -693.945
where: short stacking energy: -284.473
Base-Backbone interact. energy: -1.496
local terms energy: -250.704888
where:
bonds (distance) C4'-P energy: -41.412
bonds (distance) P-C4' energy: -48.176
flat angles C4'-P-C4' energy: -60.500
flat angles P-C4'-P energy: -26.282
tors. eta vs tors. theta energy: -74.335
Dist. restrs. and SS energy: 6.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1240.905006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.905006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.613117 (E_RNA)
where:
Base-Base interactions energy: -882.782
where: short stacking energy: -366.824
Base-Backbone interact. energy: -0.599
local terms energy: -358.232311
where:
bonds (distance) C4'-P energy: -67.625
bonds (distance) P-C4' energy: -57.952
flat angles C4'-P-C4' energy: -77.217
flat angles P-C4'-P energy: -53.130
tors. eta vs tors. theta energy: -102.309
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1236.195804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.195804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.455757 (E_RNA)
where:
Base-Base interactions energy: -887.725
where: short stacking energy: -374.065
Base-Backbone interact. energy: -0.915
local terms energy: -348.815681
where:
bonds (distance) C4'-P energy: -55.054
bonds (distance) P-C4' energy: -58.348
flat angles C4'-P-C4' energy: -72.786
flat angles P-C4'-P energy: -57.607
tors. eta vs tors. theta energy: -105.020
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -1193.760253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.760253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.372358 (E_RNA)
where:
Base-Base interactions energy: -864.029
where: short stacking energy: -368.213
Base-Backbone interact. energy: 3.373
local terms energy: -333.716016
where:
bonds (distance) C4'-P energy: -56.269
bonds (distance) P-C4' energy: -65.681
flat angles C4'-P-C4' energy: -63.024
flat angles P-C4'-P energy: -41.233
tors. eta vs tors. theta energy: -107.509
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: 4, replica: 3
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -1175.097822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.097822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.659330 (E_RNA)
where:
Base-Base interactions energy: -842.661
where: short stacking energy: -360.503
Base-Backbone interact. energy: -1.182
local terms energy: -333.815926
where:
bonds (distance) C4'-P energy: -60.791
bonds (distance) P-C4' energy: -51.339
flat angles C4'-P-C4' energy: -66.239
flat angles P-C4'-P energy: -53.503
tors. eta vs tors. theta energy: -101.944
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -1103.839320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.839320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.426117 (E_RNA)
where:
Base-Base interactions energy: -790.390
where: short stacking energy: -332.472
Base-Backbone interact. energy: -1.103
local terms energy: -314.932747
where:
bonds (distance) C4'-P energy: -54.710
bonds (distance) P-C4' energy: -54.311
flat angles C4'-P-C4' energy: -63.417
flat angles P-C4'-P energy: -48.097
tors. eta vs tors. theta energy: -94.398
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: 6, replica: 4
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -1104.991569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.991569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.927545 (E_RNA)
where:
Base-Base interactions energy: -801.240
where: short stacking energy: -340.518
Base-Backbone interact. energy: -0.434
local terms energy: -309.253738
where:
bonds (distance) C4'-P energy: -44.774
bonds (distance) P-C4' energy: -57.193
flat angles C4'-P-C4' energy: -70.019
flat angles P-C4'-P energy: -43.701
tors. eta vs tors. theta energy: -93.566
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: 7, replica: 5
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -1082.145665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.145665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.401522 (E_RNA)
where:
Base-Base interactions energy: -776.695
where: short stacking energy: -314.494
Base-Backbone interact. energy: -2.082
local terms energy: -304.625202
where:
bonds (distance) C4'-P energy: -58.293
bonds (distance) P-C4' energy: -53.205
flat angles C4'-P-C4' energy: -61.192
flat angles P-C4'-P energy: -44.333
tors. eta vs tors. theta energy: -87.602
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: 8, replica: 1
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -1013.553342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.553342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.636713 (E_RNA)
where:
Base-Base interactions energy: -731.936
where: short stacking energy: -321.930
Base-Backbone interact. energy: -0.284
local terms energy: -291.416961
where:
bonds (distance) C4'-P energy: -40.476
bonds (distance) P-C4' energy: -56.120
flat angles C4'-P-C4' energy: -58.045
flat angles P-C4'-P energy: -38.399
tors. eta vs tors. theta energy: -98.376
Dist. restrs. and SS energy: 10.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -989.022280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.022280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.938684 (E_RNA)
where:
Base-Base interactions energy: -695.422
where: short stacking energy: -294.120
Base-Backbone interact. energy: -0.660
local terms energy: -298.856768
where:
bonds (distance) C4'-P energy: -49.010
bonds (distance) P-C4' energy: -59.203
flat angles C4'-P-C4' energy: -61.929
flat angles P-C4'-P energy: -43.245
tors. eta vs tors. theta energy: -85.470
Dist. restrs. and SS energy: 5.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -939.265800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.265800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.632399 (E_RNA)
where:
Base-Base interactions energy: -698.469
where: short stacking energy: -296.658
Base-Backbone interact. energy: 0.004
local terms energy: -254.167180
where:
bonds (distance) C4'-P energy: -38.302
bonds (distance) P-C4' energy: -45.946
flat angles C4'-P-C4' energy: -45.389
flat angles P-C4'-P energy: -36.993
tors. eta vs tors. theta energy: -87.538
Dist. restrs. and SS energy: 13.367 (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: 2
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1274.860391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.860391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.281759 (E_RNA)
where:
Base-Base interactions energy: -915.794
where: short stacking energy: -380.766
Base-Backbone interact. energy: -0.311
local terms energy: -359.176618
where:
bonds (distance) C4'-P energy: -67.709
bonds (distance) P-C4' energy: -59.194
flat angles C4'-P-C4' energy: -76.719
flat angles P-C4'-P energy: -47.148
tors. eta vs tors. theta energy: -108.407
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: 2, replica: 8
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1238.054745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.054745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.746076 (E_RNA)
where:
Base-Base interactions energy: -884.789
where: short stacking energy: -371.094
Base-Backbone interact. energy: -1.270
local terms energy: -352.687489
where:
bonds (distance) C4'-P energy: -70.041
bonds (distance) P-C4' energy: -56.457
flat angles C4'-P-C4' energy: -70.040
flat angles P-C4'-P energy: -48.150
tors. eta vs tors. theta energy: -108.001
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: 3, replica: 6
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -1214.024811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.024811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.562079 (E_RNA)
where:
Base-Base interactions energy: -873.247
where: short stacking energy: -367.213
Base-Backbone interact. energy: -1.589
local terms energy: -339.725643
where:
bonds (distance) C4'-P energy: -59.707
bonds (distance) P-C4' energy: -60.810
flat angles C4'-P-C4' energy: -66.961
flat angles P-C4'-P energy: -47.053
tors. eta vs tors. theta energy: -105.195
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: 4, replica: 3
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -1149.110564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.110564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.011279 (E_RNA)
where:
Base-Base interactions energy: -833.906
where: short stacking energy: -333.544
Base-Backbone interact. energy: -0.555
local terms energy: -317.550635
where:
bonds (distance) C4'-P energy: -47.363
bonds (distance) P-C4' energy: -51.574
flat angles C4'-P-C4' energy: -72.053
flat angles P-C4'-P energy: -55.771
tors. eta vs tors. theta energy: -90.790
Dist. restrs. and SS energy: 2.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -1114.071586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.071586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.170185 (E_RNA)
where:
Base-Base interactions energy: -794.930
where: short stacking energy: -325.462
Base-Backbone interact. energy: -1.543
local terms energy: -319.697357
where:
bonds (distance) C4'-P energy: -55.806
bonds (distance) P-C4' energy: -61.166
flat angles C4'-P-C4' energy: -63.120
flat angles P-C4'-P energy: -42.403
tors. eta vs tors. theta energy: -97.203
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -1119.206568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.206568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.441261 (E_RNA)
where:
Base-Base interactions energy: -815.126
where: short stacking energy: -339.646
Base-Backbone interact. energy: 0.178
local terms energy: -308.493195
where:
bonds (distance) C4'-P energy: -56.837
bonds (distance) P-C4' energy: -45.496
flat angles C4'-P-C4' energy: -62.466
flat angles P-C4'-P energy: -43.710
tors. eta vs tors. theta energy: -99.985
Dist. restrs. and SS energy: 4.235 (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: 5
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -1081.228476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.228476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.914449 (E_RNA)
where:
Base-Base interactions energy: -793.921
where: short stacking energy: -318.627
Base-Backbone interact. energy: 0.312
local terms energy: -288.305484
where:
bonds (distance) C4'-P energy: -46.820
bonds (distance) P-C4' energy: -52.638
flat angles C4'-P-C4' energy: -59.346
flat angles P-C4'-P energy: -42.253
tors. eta vs tors. theta energy: -87.248
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: 8, replica: 1
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -1020.734485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.734485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.977857 (E_RNA)
where:
Base-Base interactions energy: -732.387
where: short stacking energy: -315.961
Base-Backbone interact. energy: 1.084
local terms energy: -292.675288
where:
bonds (distance) C4'-P energy: -50.931
bonds (distance) P-C4' energy: -62.225
flat angles C4'-P-C4' energy: -60.012
flat angles P-C4'-P energy: -35.040
tors. eta vs tors. theta energy: -84.467
Dist. restrs. and SS energy: 3.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -972.489191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.489191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.378980 (E_RNA)
where:
Base-Base interactions energy: -725.853
where: short stacking energy: -304.162
Base-Backbone interact. energy: -1.098
local terms energy: -252.427513
where:
bonds (distance) C4'-P energy: -47.026
bonds (distance) P-C4' energy: -39.051
flat angles C4'-P-C4' energy: -58.239
flat angles P-C4'-P energy: -27.115
tors. eta vs tors. theta energy: -80.995
Dist. restrs. and SS energy: 6.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -954.951856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.951856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.216429 (E_RNA)
where:
Base-Base interactions energy: -683.151
where: short stacking energy: -284.986
Base-Backbone interact. energy: 0.299
local terms energy: -281.363962
where:
bonds (distance) C4'-P energy: -50.564
bonds (distance) P-C4' energy: -47.273
flat angles C4'-P-C4' energy: -62.139
flat angles P-C4'-P energy: -41.158
tors. eta vs tors. theta energy: -80.229
Dist. restrs. and SS energy: 9.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1265.720429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.720429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.216948 (E_RNA)
where:
Base-Base interactions energy: -892.867
where: short stacking energy: -360.338
Base-Backbone interact. energy: -0.253
local terms energy: -373.096755
where:
bonds (distance) C4'-P energy: -64.164
bonds (distance) P-C4' energy: -67.955
flat angles C4'-P-C4' energy: -77.066
flat angles P-C4'-P energy: -54.376
tors. eta vs tors. theta energy: -109.535
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -1247.083865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.083865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.185509 (E_RNA)
where:
Base-Base interactions energy: -886.277
where: short stacking energy: -369.827
Base-Backbone interact. energy: -0.920
local terms energy: -360.988282
where:
bonds (distance) C4'-P energy: -62.833
bonds (distance) P-C4' energy: -62.502
flat angles C4'-P-C4' energy: -73.115
flat angles P-C4'-P energy: -50.633
tors. eta vs tors. theta energy: -111.905
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: 3, replica: 8
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -1203.642280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.642280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.948170 (E_RNA)
where:
Base-Base interactions energy: -865.134
where: short stacking energy: -359.971
Base-Backbone interact. energy: 1.252
local terms energy: -340.065617
where:
bonds (distance) C4'-P energy: -60.579
bonds (distance) P-C4' energy: -58.562
flat angles C4'-P-C4' energy: -67.100
flat angles P-C4'-P energy: -51.257
tors. eta vs tors. theta energy: -102.567
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: 93
Temperature: 1.050000
Total energy: -1197.549006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.549006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.230004 (E_RNA)
where:
Base-Base interactions energy: -856.393
where: short stacking energy: -361.573
Base-Backbone interact. energy: -1.221
local terms energy: -342.616336
where:
bonds (distance) C4'-P energy: -68.836
bonds (distance) P-C4' energy: -54.430
flat angles C4'-P-C4' energy: -66.310
flat angles P-C4'-P energy: -48.957
tors. eta vs tors. theta energy: -104.084
Dist. restrs. and SS energy: 2.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -1120.967940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.967940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.378869 (E_RNA)
where:
Base-Base interactions energy: -811.472
where: short stacking energy: -324.516
Base-Backbone interact. energy: 1.824
local terms energy: -314.730869
where:
bonds (distance) C4'-P energy: -47.497
bonds (distance) P-C4' energy: -50.883
flat angles C4'-P-C4' energy: -71.560
flat angles P-C4'-P energy: -48.022
tors. eta vs tors. theta energy: -96.770
Dist. restrs. and SS energy: 3.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -1106.925378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.925378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.639015 (E_RNA)
where:
Base-Base interactions energy: -799.368
where: short stacking energy: -349.843
Base-Backbone interact. energy: -1.304
local terms energy: -309.967138
where:
bonds (distance) C4'-P energy: -38.018
bonds (distance) P-C4' energy: -61.376
flat angles C4'-P-C4' energy: -69.964
flat angles P-C4'-P energy: -42.777
tors. eta vs tors. theta energy: -97.832
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: 93
Temperature: 1.200000
Total energy: -1093.517466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.517466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.402166 (E_RNA)
where:
Base-Base interactions energy: -785.974
where: short stacking energy: -329.138
Base-Backbone interact. energy: 2.332
local terms energy: -310.759858
where:
bonds (distance) C4'-P energy: -53.640
bonds (distance) P-C4' energy: -54.153
flat angles C4'-P-C4' energy: -71.433
flat angles P-C4'-P energy: -39.501
tors. eta vs tors. theta energy: -92.032
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: 8, replica: 1
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -1006.199275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.199275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.046325 (E_RNA)
where:
Base-Base interactions energy: -728.027
where: short stacking energy: -296.164
Base-Backbone interact. energy: -0.129
local terms energy: -281.890200
where:
bonds (distance) C4'-P energy: -36.921
bonds (distance) P-C4' energy: -50.152
flat angles C4'-P-C4' energy: -63.674
flat angles P-C4'-P energy: -50.046
tors. eta vs tors. theta energy: -81.097
Dist. restrs. and SS energy: 3.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -978.646082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.646082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.914071 (E_RNA)
where:
Base-Base interactions energy: -712.769
where: short stacking energy: -284.680
Base-Backbone interact. energy: 0.622
local terms energy: -270.767199
where:
bonds (distance) C4'-P energy: -47.628
bonds (distance) P-C4' energy: -52.209
flat angles C4'-P-C4' energy: -53.234
flat angles P-C4'-P energy: -36.504
tors. eta vs tors. theta energy: -81.192
Dist. restrs. and SS energy: 4.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -947.593905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.593905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.490507 (E_RNA)
where:
Base-Base interactions energy: -670.333
where: short stacking energy: -282.047
Base-Backbone interact. energy: -0.207
local terms energy: -287.950057
where:
bonds (distance) C4'-P energy: -59.895
bonds (distance) P-C4' energy: -50.993
flat angles C4'-P-C4' energy: -59.860
flat angles P-C4'-P energy: -36.839
tors. eta vs tors. theta energy: -80.363
Dist. restrs. and SS energy: 10.897 (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: 2
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1259.439103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.439103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.791848 (E_RNA)
where:
Base-Base interactions energy: -899.069
where: short stacking energy: -393.200
Base-Backbone interact. energy: -1.839
local terms energy: -358.883402
where:
bonds (distance) C4'-P energy: -65.843
bonds (distance) P-C4' energy: -58.249
flat angles C4'-P-C4' energy: -71.540
flat angles P-C4'-P energy: -55.262
tors. eta vs tors. theta energy: -107.990
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -1253.440418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.440418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.558549 (E_RNA)
where:
Base-Base interactions energy: -900.833
where: short stacking energy: -388.374
Base-Backbone interact. energy: -1.023
local terms energy: -352.703236
where:
bonds (distance) C4'-P energy: -52.549
bonds (distance) P-C4' energy: -60.922
flat angles C4'-P-C4' energy: -79.031
flat angles P-C4'-P energy: -51.668
tors. eta vs tors. theta energy: -108.534
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: 8
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -1219.123366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.123366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.096645 (E_RNA)
where:
Base-Base interactions energy: -868.354
where: short stacking energy: -373.638
Base-Backbone interact. energy: -0.954
local terms energy: -350.788726
where:
bonds (distance) C4'-P energy: -54.457
bonds (distance) P-C4' energy: -66.898
flat angles C4'-P-C4' energy: -74.657
flat angles P-C4'-P energy: -50.055
tors. eta vs tors. theta energy: -104.721
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: 3
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -1171.367043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.367043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.510881 (E_RNA)
where:
Base-Base interactions energy: -852.041
where: short stacking energy: -368.929
Base-Backbone interact. energy: -0.536
local terms energy: -321.933646
where:
bonds (distance) C4'-P energy: -47.711
bonds (distance) P-C4' energy: -50.075
flat angles C4'-P-C4' energy: -73.383
flat angles P-C4'-P energy: -44.430
tors. eta vs tors. theta energy: -106.335
Dist. restrs. and SS energy: 3.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -1125.048479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.048479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.897647 (E_RNA)
where:
Base-Base interactions energy: -808.085
where: short stacking energy: -333.597
Base-Backbone interact. energy: -0.376
local terms energy: -318.437131
where:
bonds (distance) C4'-P energy: -54.192
bonds (distance) P-C4' energy: -57.249
flat angles C4'-P-C4' energy: -66.019
flat angles P-C4'-P energy: -48.391
tors. eta vs tors. theta energy: -92.587
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -1099.859145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.859145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.084783 (E_RNA)
where:
Base-Base interactions energy: -789.991
where: short stacking energy: -332.949
Base-Backbone interact. energy: -0.424
local terms energy: -312.668981
where:
bonds (distance) C4'-P energy: -53.724
bonds (distance) P-C4' energy: -54.845
flat angles C4'-P-C4' energy: -66.987
flat angles P-C4'-P energy: -40.809
tors. eta vs tors. theta energy: -96.304
Dist. restrs. and SS energy: 3.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -1088.420521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.420521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.162107 (E_RNA)
where:
Base-Base interactions energy: -785.296
where: short stacking energy: -324.383
Base-Backbone interact. energy: 3.732
local terms energy: -307.598263
where:
bonds (distance) C4'-P energy: -53.658
bonds (distance) P-C4' energy: -58.939
flat angles C4'-P-C4' energy: -66.852
flat angles P-C4'-P energy: -38.528
tors. eta vs tors. theta energy: -89.621
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: 8, replica: 1
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -1037.006177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.006177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.055110 (E_RNA)
where:
Base-Base interactions energy: -746.200
where: short stacking energy: -320.118
Base-Backbone interact. energy: -0.491
local terms energy: -294.364807
where:
bonds (distance) C4'-P energy: -46.769
bonds (distance) P-C4' energy: -47.498
flat angles C4'-P-C4' energy: -61.565
flat angles P-C4'-P energy: -37.822
tors. eta vs tors. theta energy: -100.711
Dist. restrs. and SS energy: 4.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -993.720685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.720685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.371339 (E_RNA)
where:
Base-Base interactions energy: -725.335
where: short stacking energy: -296.676
Base-Backbone interact. energy: -1.768
local terms energy: -276.268299
where:
bonds (distance) C4'-P energy: -42.436
bonds (distance) P-C4' energy: -47.586
flat angles C4'-P-C4' energy: -63.875
flat angles P-C4'-P energy: -38.921
tors. eta vs tors. theta energy: -83.450
Dist. restrs. and SS energy: 9.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -912.860614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.860614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.483431 (E_RNA)
where:
Base-Base interactions energy: -665.168
where: short stacking energy: -283.092
Base-Backbone interact. energy: -1.994
local terms energy: -252.321340
where:
bonds (distance) C4'-P energy: -42.118
bonds (distance) P-C4' energy: -47.705
flat angles C4'-P-C4' energy: -53.399
flat angles P-C4'-P energy: -39.556
tors. eta vs tors. theta energy: -69.543
Dist. restrs. and SS energy: 6.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1259.124925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.124925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.323425 (E_RNA)
where:
Base-Base interactions energy: -902.538
where: short stacking energy: -390.142
Base-Backbone interact. energy: -1.019
local terms energy: -356.766382
where:
bonds (distance) C4'-P energy: -62.509
bonds (distance) P-C4' energy: -61.370
flat angles C4'-P-C4' energy: -74.114
flat angles P-C4'-P energy: -51.526
tors. eta vs tors. theta energy: -107.247
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -1229.765625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.765625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.433311 (E_RNA)
where:
Base-Base interactions energy: -880.699
where: short stacking energy: -363.320
Base-Backbone interact. energy: -0.062
local terms energy: -349.672545
where:
bonds (distance) C4'-P energy: -65.287
bonds (distance) P-C4' energy: -52.648
flat angles C4'-P-C4' energy: -70.111
flat angles P-C4'-P energy: -54.085
tors. eta vs tors. theta energy: -107.541
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -1208.440957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.440957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.052467 (E_RNA)
where:
Base-Base interactions energy: -862.211
where: short stacking energy: -358.668
Base-Backbone interact. energy: 2.898
local terms energy: -349.739023
where:
bonds (distance) C4'-P energy: -56.247
bonds (distance) P-C4' energy: -63.584
flat angles C4'-P-C4' energy: -74.119
flat angles P-C4'-P energy: -56.743
tors. eta vs tors. theta energy: -99.046
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: 4, replica: 3
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -1156.016736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.016736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.884699 (E_RNA)
where:
Base-Base interactions energy: -842.048
where: short stacking energy: -349.504
Base-Backbone interact. energy: -0.344
local terms energy: -315.493389
where:
bonds (distance) C4'-P energy: -51.808
bonds (distance) P-C4' energy: -52.818
flat angles C4'-P-C4' energy: -64.887
flat angles P-C4'-P energy: -50.464
tors. eta vs tors. theta energy: -95.516
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -1111.971675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.971675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.695521 (E_RNA)
where:
Base-Base interactions energy: -811.055
where: short stacking energy: -327.138
Base-Backbone interact. energy: -0.303
local terms energy: -304.337241
where:
bonds (distance) C4'-P energy: -51.830
bonds (distance) P-C4' energy: -51.308
flat angles C4'-P-C4' energy: -71.739
flat angles P-C4'-P energy: -41.398
tors. eta vs tors. theta energy: -88.062
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: 6, replica: 5
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -1121.234247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.234247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.876157 (E_RNA)
where:
Base-Base interactions energy: -803.114
where: short stacking energy: -335.863
Base-Backbone interact. energy: -1.400
local terms energy: -318.362121
where:
bonds (distance) C4'-P energy: -63.490
bonds (distance) P-C4' energy: -53.175
flat angles C4'-P-C4' energy: -71.190
flat angles P-C4'-P energy: -36.799
tors. eta vs tors. theta energy: -93.708
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -1109.152801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.152801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.886403 (E_RNA)
where:
Base-Base interactions energy: -803.857
where: short stacking energy: -337.146
Base-Backbone interact. energy: -1.296
local terms energy: -307.732820
where:
bonds (distance) C4'-P energy: -45.626
bonds (distance) P-C4' energy: -53.662
flat angles C4'-P-C4' energy: -63.327
flat angles P-C4'-P energy: -44.834
tors. eta vs tors. theta energy: -100.284
Dist. restrs. and SS energy: 3.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -1049.761769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.761769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.692976 (E_RNA)
where:
Base-Base interactions energy: -767.607
where: short stacking energy: -312.372
Base-Backbone interact. energy: -0.181
local terms energy: -283.904831
where:
bonds (distance) C4'-P energy: -54.373
bonds (distance) P-C4' energy: -54.457
flat angles C4'-P-C4' energy: -50.419
flat angles P-C4'-P energy: -37.057
tors. eta vs tors. theta energy: -87.598
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -980.328379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.328379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.653747 (E_RNA)
where:
Base-Base interactions energy: -692.161
where: short stacking energy: -292.017
Base-Backbone interact. energy: -2.686
local terms energy: -291.806652
where:
bonds (distance) C4'-P energy: -48.659
bonds (distance) P-C4' energy: -57.257
flat angles C4'-P-C4' energy: -58.672
flat angles P-C4'-P energy: -42.073
tors. eta vs tors. theta energy: -85.147
Dist. restrs. and SS energy: 6.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -894.703374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.703374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.676017 (E_RNA)
where:
Base-Base interactions energy: -649.941
where: short stacking energy: -264.524
Base-Backbone interact. energy: -0.732
local terms energy: -251.002600
where:
bonds (distance) C4'-P energy: -38.814
bonds (distance) P-C4' energy: -51.506
flat angles C4'-P-C4' energy: -54.337
flat angles P-C4'-P energy: -31.981
tors. eta vs tors. theta energy: -74.364
Dist. restrs. and SS energy: 6.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -1260.962908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.962908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.124894 (E_RNA)
where:
Base-Base interactions energy: -909.249
where: short stacking energy: -368.804
Base-Backbone interact. energy: -1.277
local terms energy: -350.598771
where:
bonds (distance) C4'-P energy: -54.120
bonds (distance) P-C4' energy: -66.663
flat angles C4'-P-C4' energy: -70.954
flat angles P-C4'-P energy: -53.967
tors. eta vs tors. theta energy: -104.896
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -1231.460242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.460242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.505339 (E_RNA)
where:
Base-Base interactions energy: -882.031
where: short stacking energy: -391.424
Base-Backbone interact. energy: -0.090
local terms energy: -350.384518
where:
bonds (distance) C4'-P energy: -56.646
bonds (distance) P-C4' energy: -60.741
flat angles C4'-P-C4' energy: -71.755
flat angles P-C4'-P energy: -48.893
tors. eta vs tors. theta energy: -112.349
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: 3, replica: 3
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -1182.803992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.803992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.653612 (E_RNA)
where:
Base-Base interactions energy: -847.878
where: short stacking energy: -346.017
Base-Backbone interact. energy: -1.110
local terms energy: -334.665741
where:
bonds (distance) C4'-P energy: -61.642
bonds (distance) P-C4' energy: -60.721
flat angles C4'-P-C4' energy: -70.373
flat angles P-C4'-P energy: -39.030
tors. eta vs tors. theta energy: -102.900
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: 4, replica: 8
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -1182.691465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.691465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.344974 (E_RNA)
where:
Base-Base interactions energy: -856.836
where: short stacking energy: -355.964
Base-Backbone interact. energy: -2.957
local terms energy: -323.552244
where:
bonds (distance) C4'-P energy: -53.116
bonds (distance) P-C4' energy: -56.115
flat angles C4'-P-C4' energy: -67.049
flat angles P-C4'-P energy: -45.390
tors. eta vs tors. theta energy: -101.884
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -1131.426704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.426704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.012048 (E_RNA)
where:
Base-Base interactions energy: -818.851
where: short stacking energy: -334.974
Base-Backbone interact. energy: 2.625
local terms energy: -315.786459
where:
bonds (distance) C4'-P energy: -52.137
bonds (distance) P-C4' energy: -59.500
flat angles C4'-P-C4' energy: -69.718
flat angles P-C4'-P energy: -42.171
tors. eta vs tors. theta energy: -92.261
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: 6, replica: 10
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -1097.402252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.402252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.360031 (E_RNA)
where:
Base-Base interactions energy: -780.114
where: short stacking energy: -306.413
Base-Backbone interact. energy: -1.058
local terms energy: -318.187949
where:
bonds (distance) C4'-P energy: -61.828
bonds (distance) P-C4' energy: -49.329
flat angles C4'-P-C4' energy: -66.566
flat angles P-C4'-P energy: -49.128
tors. eta vs tors. theta energy: -91.337
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: 7, replica: 4
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -1107.597795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.597795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.627974 (E_RNA)
where:
Base-Base interactions energy: -806.919
where: short stacking energy: -335.463
Base-Backbone interact. energy: -0.121
local terms energy: -301.588619
where:
bonds (distance) C4'-P energy: -50.905
bonds (distance) P-C4' energy: -52.429
flat angles C4'-P-C4' energy: -58.679
flat angles P-C4'-P energy: -43.708
tors. eta vs tors. theta energy: -95.867
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: 8, replica: 1
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -1021.470281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.470281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.567662 (E_RNA)
where:
Base-Base interactions energy: -757.206
where: short stacking energy: -310.985
Base-Backbone interact. energy: 0.023
local terms energy: -266.384377
where:
bonds (distance) C4'-P energy: -41.703
bonds (distance) P-C4' energy: -42.573
flat angles C4'-P-C4' energy: -51.565
flat angles P-C4'-P energy: -42.524
tors. eta vs tors. theta energy: -88.020
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -987.658734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.658734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.927206 (E_RNA)
where:
Base-Base interactions energy: -716.398
where: short stacking energy: -292.513
Base-Backbone interact. energy: -1.095
local terms energy: -280.434215
where:
bonds (distance) C4'-P energy: -51.041
bonds (distance) P-C4' energy: -38.467
flat angles C4'-P-C4' energy: -66.278
flat angles P-C4'-P energy: -38.242
tors. eta vs tors. theta energy: -86.406
Dist. restrs. and SS energy: 10.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -931.265655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.265655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.292310 (E_RNA)
where:
Base-Base interactions energy: -672.957
where: short stacking energy: -273.986
Base-Backbone interact. energy: 0.296
local terms energy: -266.631513
where:
bonds (distance) C4'-P energy: -40.403
bonds (distance) P-C4' energy: -50.809
flat angles C4'-P-C4' energy: -56.791
flat angles P-C4'-P energy: -36.579
tors. eta vs tors. theta energy: -82.049
Dist. restrs. and SS energy: 8.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1244.427544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.427544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.004388 (E_RNA)
where:
Base-Base interactions energy: -891.109
where: short stacking energy: -398.979
Base-Backbone interact. energy: -0.278
local terms energy: -353.617393
where:
bonds (distance) C4'-P energy: -56.553
bonds (distance) P-C4' energy: -58.032
flat angles C4'-P-C4' energy: -70.103
flat angles P-C4'-P energy: -56.385
tors. eta vs tors. theta energy: -112.545
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: 2, replica: 6
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -1229.622896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.622896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.451123 (E_RNA)
where:
Base-Base interactions energy: -886.307
where: short stacking energy: -372.680
Base-Backbone interact. energy: -1.107
local terms energy: -343.037253
where:
bonds (distance) C4'-P energy: -55.723
bonds (distance) P-C4' energy: -61.386
flat angles C4'-P-C4' energy: -70.751
flat angles P-C4'-P energy: -46.205
tors. eta vs tors. theta energy: -108.971
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: 97
Temperature: 1.000000
Total energy: -1181.499991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.499991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.437063 (E_RNA)
where:
Base-Base interactions energy: -844.837
where: short stacking energy: -339.913
Base-Backbone interact. energy: -0.253
local terms energy: -337.347146
where:
bonds (distance) C4'-P energy: -62.420
bonds (distance) P-C4' energy: -57.540
flat angles C4'-P-C4' energy: -69.621
flat angles P-C4'-P energy: -47.978
tors. eta vs tors. theta energy: -99.789
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: 8
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -1188.374267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.374267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.962180 (E_RNA)
where:
Base-Base interactions energy: -866.311
where: short stacking energy: -360.886
Base-Backbone interact. energy: -2.449
local terms energy: -320.201489
where:
bonds (distance) C4'-P energy: -58.356
bonds (distance) P-C4' energy: -54.854
flat angles C4'-P-C4' energy: -64.034
flat angles P-C4'-P energy: -44.278
tors. eta vs tors. theta energy: -98.679
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -1133.133452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.133452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.353595 (E_RNA)
where:
Base-Base interactions energy: -816.805
where: short stacking energy: -331.828
Base-Backbone interact. energy: -0.113
local terms energy: -316.435815
where:
bonds (distance) C4'-P energy: -50.384
bonds (distance) P-C4' energy: -62.479
flat angles C4'-P-C4' energy: -64.576
flat angles P-C4'-P energy: -35.877
tors. eta vs tors. theta energy: -103.120
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: 6, replica: 4
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -1134.873525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.873525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.911108 (E_RNA)
where:
Base-Base interactions energy: -804.607
where: short stacking energy: -336.379
Base-Backbone interact. energy: 1.101
local terms energy: -334.404738
where:
bonds (distance) C4'-P energy: -68.424
bonds (distance) P-C4' energy: -52.774
flat angles C4'-P-C4' energy: -66.995
flat angles P-C4'-P energy: -44.812
tors. eta vs tors. theta energy: -101.400
Dist. restrs. and SS energy: 3.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -1069.835932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.835932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.380971 (E_RNA)
where:
Base-Base interactions energy: -780.964
where: short stacking energy: -303.450
Base-Backbone interact. energy: -0.514
local terms energy: -289.902065
where:
bonds (distance) C4'-P energy: -50.878
bonds (distance) P-C4' energy: -47.696
flat angles C4'-P-C4' energy: -67.006
flat angles P-C4'-P energy: -36.581
tors. eta vs tors. theta energy: -87.740
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: 1
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -985.891269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.891269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.793645 (E_RNA)
where:
Base-Base interactions energy: -711.891
where: short stacking energy: -286.257
Base-Backbone interact. energy: 0.003
local terms energy: -278.905616
where:
bonds (distance) C4'-P energy: -50.789
bonds (distance) P-C4' energy: -48.175
flat angles C4'-P-C4' energy: -64.223
flat angles P-C4'-P energy: -30.278
tors. eta vs tors. theta energy: -85.441
Dist. restrs. and SS energy: 4.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -980.349795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.349795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.805843 (E_RNA)
where:
Base-Base interactions energy: -710.528
where: short stacking energy: -290.744
Base-Backbone interact. energy: 0.458
local terms energy: -275.736184
where:
bonds (distance) C4'-P energy: -41.552
bonds (distance) P-C4' energy: -50.692
flat angles C4'-P-C4' energy: -56.978
flat angles P-C4'-P energy: -41.571
tors. eta vs tors. theta energy: -84.943
Dist. restrs. and SS energy: 5.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -934.356454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.356454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.645999 (E_RNA)
where:
Base-Base interactions energy: -674.754
where: short stacking energy: -275.831
Base-Backbone interact. energy: 0.121
local terms energy: -270.013303
where:
bonds (distance) C4'-P energy: -25.880
bonds (distance) P-C4' energy: -63.680
flat angles C4'-P-C4' energy: -59.424
flat angles P-C4'-P energy: -40.826
tors. eta vs tors. theta energy: -80.203
Dist. restrs. and SS energy: 10.290 (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: 98
Temperature: 0.900000
Total energy: -1241.540778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.540778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.173205 (E_RNA)
where:
Base-Base interactions energy: -882.723
where: short stacking energy: -384.460
Base-Backbone interact. energy: 0.543
local terms energy: -359.993517
where:
bonds (distance) C4'-P energy: -67.519
bonds (distance) P-C4' energy: -56.275
flat angles C4'-P-C4' energy: -74.283
flat angles P-C4'-P energy: -54.073
tors. eta vs tors. theta energy: -107.844
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: 6
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -1230.652122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.652122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.262988 (E_RNA)
where:
Base-Base interactions energy: -885.296
where: short stacking energy: -388.399
Base-Backbone interact. energy: -1.117
local terms energy: -345.850309
where:
bonds (distance) C4'-P energy: -56.063
bonds (distance) P-C4' energy: -52.118
flat angles C4'-P-C4' energy: -68.925
flat angles P-C4'-P energy: -51.570
tors. eta vs tors. theta energy: -117.175
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -1214.763096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.763096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.557399 (E_RNA)
where:
Base-Base interactions energy: -868.880
where: short stacking energy: -370.198
Base-Backbone interact. energy: -0.715
local terms energy: -345.962127
where:
bonds (distance) C4'-P energy: -59.140
bonds (distance) P-C4' energy: -65.028
flat angles C4'-P-C4' energy: -72.364
flat angles P-C4'-P energy: -49.308
tors. eta vs tors. theta energy: -100.121
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -1163.645603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.645603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.362377 (E_RNA)
where:
Base-Base interactions energy: -843.692
where: short stacking energy: -354.018
Base-Backbone interact. energy: -0.462
local terms energy: -320.208118
where:
bonds (distance) C4'-P energy: -51.232
bonds (distance) P-C4' energy: -58.048
flat angles C4'-P-C4' energy: -69.867
flat angles P-C4'-P energy: -45.334
tors. eta vs tors. theta energy: -95.727
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: 4
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -1119.797839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.797839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.464000 (E_RNA)
where:
Base-Base interactions energy: -802.672
where: short stacking energy: -345.032
Base-Backbone interact. energy: -1.139
local terms energy: -319.653602
where:
bonds (distance) C4'-P energy: -57.072
bonds (distance) P-C4' energy: -52.216
flat angles C4'-P-C4' energy: -68.173
flat angles P-C4'-P energy: -46.049
tors. eta vs tors. theta energy: -96.143
Dist. restrs. and SS energy: 3.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -1122.537208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.537208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.511633 (E_RNA)
where:
Base-Base interactions energy: -826.854
where: short stacking energy: -342.833
Base-Backbone interact. energy: 0.206
local terms energy: -296.863885
where:
bonds (distance) C4'-P energy: -46.162
bonds (distance) P-C4' energy: -50.126
flat angles C4'-P-C4' energy: -69.210
flat angles P-C4'-P energy: -38.670
tors. eta vs tors. theta energy: -92.696
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: 7, replica: 10
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -1063.494392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.494392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.273946 (E_RNA)
where:
Base-Base interactions energy: -777.915
where: short stacking energy: -323.570
Base-Backbone interact. energy: 1.062
local terms energy: -288.420932
where:
bonds (distance) C4'-P energy: -58.948
bonds (distance) P-C4' energy: -47.072
flat angles C4'-P-C4' energy: -58.249
flat angles P-C4'-P energy: -31.251
tors. eta vs tors. theta energy: -92.901
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -1001.637501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.637501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.540652 (E_RNA)
where:
Base-Base interactions energy: -720.131
where: short stacking energy: -304.387
Base-Backbone interact. energy: -1.030
local terms energy: -290.379834
where:
bonds (distance) C4'-P energy: -59.238
bonds (distance) P-C4' energy: -48.814
flat angles C4'-P-C4' energy: -52.710
flat angles P-C4'-P energy: -40.957
tors. eta vs tors. theta energy: -88.660
Dist. restrs. and SS energy: 9.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -1005.779318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.779318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.706999 (E_RNA)
where:
Base-Base interactions energy: -723.663
where: short stacking energy: -322.901
Base-Backbone interact. energy: 0.098
local terms energy: -288.142060
where:
bonds (distance) C4'-P energy: -50.379
bonds (distance) P-C4' energy: -56.637
flat angles C4'-P-C4' energy: -49.106
flat angles P-C4'-P energy: -43.190
tors. eta vs tors. theta energy: -88.831
Dist. restrs. and SS energy: 5.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -916.096932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.096932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.500306 (E_RNA)
where:
Base-Base interactions energy: -673.536
where: short stacking energy: -281.359
Base-Backbone interact. energy: 2.120
local terms energy: -258.084142
where:
bonds (distance) C4'-P energy: -43.903
bonds (distance) P-C4' energy: -49.299
flat angles C4'-P-C4' energy: -50.101
flat angles P-C4'-P energy: -32.796
tors. eta vs tors. theta energy: -81.985
Dist. restrs. and SS energy: 13.403 (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: 2
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1264.363704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.363704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.920414 (E_RNA)
where:
Base-Base interactions energy: -896.951
where: short stacking energy: -389.437
Base-Backbone interact. energy: -0.223
local terms energy: -367.746553
where:
bonds (distance) C4'-P energy: -63.704
bonds (distance) P-C4' energy: -67.391
flat angles C4'-P-C4' energy: -71.544
flat angles P-C4'-P energy: -54.246
tors. eta vs tors. theta energy: -110.861
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: 99
Temperature: 0.950000
Total energy: -1251.057733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.057733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.556466 (E_RNA)
where:
Base-Base interactions energy: -899.899
where: short stacking energy: -386.130
Base-Backbone interact. energy: -0.240
local terms energy: -351.417620
where:
bonds (distance) C4'-P energy: -51.798
bonds (distance) P-C4' energy: -60.929
flat angles C4'-P-C4' energy: -75.129
flat angles P-C4'-P energy: -50.333
tors. eta vs tors. theta energy: -113.228
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: 8
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -1240.760278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.760278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.104893 (E_RNA)
where:
Base-Base interactions energy: -889.094
where: short stacking energy: -368.106
Base-Backbone interact. energy: -1.223
local terms energy: -351.787408
where:
bonds (distance) C4'-P energy: -66.295
bonds (distance) P-C4' energy: -56.833
flat angles C4'-P-C4' energy: -75.124
flat angles P-C4'-P energy: -49.817
tors. eta vs tors. theta energy: -103.719
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: 4, replica: 3
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -1178.762125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.762125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.612950 (E_RNA)
where:
Base-Base interactions energy: -837.432
where: short stacking energy: -345.364
Base-Backbone interact. energy: -1.181
local terms energy: -341.000604
where:
bonds (distance) C4'-P energy: -56.738
bonds (distance) P-C4' energy: -59.907
flat angles C4'-P-C4' energy: -70.080
flat angles P-C4'-P energy: -57.595
tors. eta vs tors. theta energy: -96.681
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: 5, replica: 4
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -1134.256682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.256682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.225317 (E_RNA)
where:
Base-Base interactions energy: -813.519
where: short stacking energy: -340.830
Base-Backbone interact. energy: -0.896
local terms energy: -322.810821
where:
bonds (distance) C4'-P energy: -51.693
bonds (distance) P-C4' energy: -54.039
flat angles C4'-P-C4' energy: -69.453
flat angles P-C4'-P energy: -44.773
tors. eta vs tors. theta energy: -102.853
Dist. restrs. and SS energy: 2.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -1070.608322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.608322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.933387 (E_RNA)
where:
Base-Base interactions energy: -767.215
where: short stacking energy: -308.711
Base-Backbone interact. energy: 2.494
local terms energy: -308.212191
where:
bonds (distance) C4'-P energy: -52.022
bonds (distance) P-C4' energy: -60.227
flat angles C4'-P-C4' energy: -66.502
flat angles P-C4'-P energy: -42.305
tors. eta vs tors. theta energy: -87.156
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -1095.418185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.418185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.487452 (E_RNA)
where:
Base-Base interactions energy: -807.680
where: short stacking energy: -329.764
Base-Backbone interact. energy: 4.100
local terms energy: -292.907757
where:
bonds (distance) C4'-P energy: -43.331
bonds (distance) P-C4' energy: -57.169
flat angles C4'-P-C4' energy: -65.560
flat angles P-C4'-P energy: -36.095
tors. eta vs tors. theta energy: -90.752
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: 7
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -1035.394993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.394993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.389589 (E_RNA)
where:
Base-Base interactions energy: -750.836
where: short stacking energy: -315.355
Base-Backbone interact. energy: 3.109
local terms energy: -291.663222
where:
bonds (distance) C4'-P energy: -53.101
bonds (distance) P-C4' energy: -43.531
flat angles C4'-P-C4' energy: -69.114
flat angles P-C4'-P energy: -29.793
tors. eta vs tors. theta energy: -96.124
Dist. restrs. and SS energy: 3.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -986.724851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.724851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.814720 (E_RNA)
where:
Base-Base interactions energy: -710.309
where: short stacking energy: -308.059
Base-Backbone interact. energy: -0.465
local terms energy: -284.040189
where:
bonds (distance) C4'-P energy: -47.210
bonds (distance) P-C4' energy: -50.532
flat angles C4'-P-C4' energy: -57.650
flat angles P-C4'-P energy: -34.308
tors. eta vs tors. theta energy: -94.339
Dist. restrs. and SS energy: 8.090 (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: 9
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -936.252664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.252664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.550752 (E_RNA)
where:
Base-Base interactions energy: -669.196
where: short stacking energy: -292.398
Base-Backbone interact. energy: -0.332
local terms energy: -277.023197
where:
bonds (distance) C4'-P energy: -58.270
bonds (distance) P-C4' energy: -53.676
flat angles C4'-P-C4' energy: -59.038
flat angles P-C4'-P energy: -20.987
tors. eta vs tors. theta energy: -85.053
Dist. restrs. and SS energy: 10.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1253.717157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.717157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.085988 (E_RNA)
where:
Base-Base interactions energy: -891.816
where: short stacking energy: -387.519
Base-Backbone interact. energy: -2.270
local terms energy: -359.999549
where:
bonds (distance) C4'-P energy: -63.013
bonds (distance) P-C4' energy: -60.744
flat angles C4'-P-C4' energy: -71.305
flat angles P-C4'-P energy: -50.360
tors. eta vs tors. theta energy: -114.578
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: 2, replica: 6
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -1241.585673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.585673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.188179 (E_RNA)
where:
Base-Base interactions energy: -890.332
where: short stacking energy: -382.743
Base-Backbone interact. energy: -1.195
local terms energy: -350.662057
where:
bonds (distance) C4'-P energy: -56.743
bonds (distance) P-C4' energy: -59.789
flat angles C4'-P-C4' energy: -72.541
flat angles P-C4'-P energy: -50.237
tors. eta vs tors. theta energy: -111.353
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: 3, replica: 8
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -1194.839177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.839177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.077233 (E_RNA)
where:
Base-Base interactions energy: -877.188
where: short stacking energy: -361.166
Base-Backbone interact. energy: -0.046
local terms energy: -317.843337
where:
bonds (distance) C4'-P energy: -50.113
bonds (distance) P-C4' energy: -57.013
flat angles C4'-P-C4' energy: -68.744
flat angles P-C4'-P energy: -46.936
tors. eta vs tors. theta energy: -95.037
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: 4, replica: 3
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -1160.716201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.716201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.054520 (E_RNA)
where:
Base-Base interactions energy: -842.942
where: short stacking energy: -340.807
Base-Backbone interact. energy: -0.804
local terms energy: -317.308185
where:
bonds (distance) C4'-P energy: -49.321
bonds (distance) P-C4' energy: -63.907
flat angles C4'-P-C4' energy: -62.314
flat angles P-C4'-P energy: -48.458
tors. eta vs tors. theta energy: -93.308
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -1137.998944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.998944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.608154 (E_RNA)
where:
Base-Base interactions energy: -831.104
where: short stacking energy: -343.087
Base-Backbone interact. energy: -1.156
local terms energy: -307.347214
where:
bonds (distance) C4'-P energy: -49.306
bonds (distance) P-C4' energy: -52.790
flat angles C4'-P-C4' energy: -64.605
flat angles P-C4'-P energy: -43.118
tors. eta vs tors. theta energy: -97.527
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: 6, replica: 10
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -1049.787390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.787390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.820460 (E_RNA)
where:
Base-Base interactions energy: -750.794
where: short stacking energy: -311.968
Base-Backbone interact. energy: -0.854
local terms energy: -306.172612
where:
bonds (distance) C4'-P energy: -52.161
bonds (distance) P-C4' energy: -60.604
flat angles C4'-P-C4' energy: -68.396
flat angles P-C4'-P energy: -36.973
tors. eta vs tors. theta energy: -88.039
Dist. restrs. and SS energy: 8.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -1092.086086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.086086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.235083 (E_RNA)
where:
Base-Base interactions energy: -794.408
where: short stacking energy: -330.078
Base-Backbone interact. energy: -0.838
local terms energy: -297.989091
where:
bonds (distance) C4'-P energy: -49.242
bonds (distance) P-C4' energy: -55.998
flat angles C4'-P-C4' energy: -62.383
flat angles P-C4'-P energy: -41.149
tors. eta vs tors. theta energy: -89.218
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: 7
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -1059.838713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.838713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.590150 (E_RNA)
where:
Base-Base interactions energy: -768.314
where: short stacking energy: -323.713
Base-Backbone interact. energy: 1.608
local terms energy: -295.884482
where:
bonds (distance) C4'-P energy: -38.615
bonds (distance) P-C4' energy: -52.909
flat angles C4'-P-C4' energy: -67.675
flat angles P-C4'-P energy: -42.524
tors. eta vs tors. theta energy: -94.161
Dist. restrs. and SS energy: 2.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -977.119230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.119230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.588658 (E_RNA)
where:
Base-Base interactions energy: -710.162
where: short stacking energy: -286.485
Base-Backbone interact. energy: -0.701
local terms energy: -268.725883
where:
bonds (distance) C4'-P energy: -43.834
bonds (distance) P-C4' energy: -47.693
flat angles C4'-P-C4' energy: -61.461
flat angles P-C4'-P energy: -32.563
tors. eta vs tors. theta energy: -83.175
Dist. restrs. and SS energy: 2.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -960.488397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.488397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.282507 (E_RNA)
where:
Base-Base interactions energy: -689.288
where: short stacking energy: -280.866
Base-Backbone interact. energy: -1.084
local terms energy: -282.910756
where:
bonds (distance) C4'-P energy: -52.510
bonds (distance) P-C4' energy: -52.534
flat angles C4'-P-C4' energy: -60.310
flat angles P-C4'-P energy: -40.037
tors. eta vs tors. theta energy: -77.519
Dist. restrs. and SS energy: 12.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1267.610114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.610114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.286449 (E_RNA)
where:
Base-Base interactions energy: -890.967
where: short stacking energy: -381.720
Base-Backbone interact. energy: -0.605
local terms energy: -376.714265
where:
bonds (distance) C4'-P energy: -67.213
bonds (distance) P-C4' energy: -62.848
flat angles C4'-P-C4' energy: -70.874
flat angles P-C4'-P energy: -57.865
tors. eta vs tors. theta energy: -117.914
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: 6
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -1249.934709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.934709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.378279 (E_RNA)
where:
Base-Base interactions energy: -892.859
where: short stacking energy: -377.769
Base-Backbone interact. energy: -2.464
local terms energy: -355.055705
where:
bonds (distance) C4'-P energy: -61.114
bonds (distance) P-C4' energy: -57.384
flat angles C4'-P-C4' energy: -76.597
flat angles P-C4'-P energy: -50.527
tors. eta vs tors. theta energy: -109.434
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: 3, replica: 8
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -1196.853386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.853386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.095965 (E_RNA)
where:
Base-Base interactions energy: -875.397
where: short stacking energy: -358.864
Base-Backbone interact. energy: 0.334
local terms energy: -323.032638
where:
bonds (distance) C4'-P energy: -48.285
bonds (distance) P-C4' energy: -54.623
flat angles C4'-P-C4' energy: -73.468
flat angles P-C4'-P energy: -43.235
tors. eta vs tors. theta energy: -103.423
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -1133.358112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.358112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.332984 (E_RNA)
where:
Base-Base interactions energy: -825.967
where: short stacking energy: -339.804
Base-Backbone interact. energy: -1.179
local terms energy: -307.187346
where:
bonds (distance) C4'-P energy: -60.681
bonds (distance) P-C4' energy: -53.748
flat angles C4'-P-C4' energy: -62.681
flat angles P-C4'-P energy: -38.704
tors. eta vs tors. theta energy: -91.373
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -1141.976743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.976743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.980530 (E_RNA)
where:
Base-Base interactions energy: -812.368
where: short stacking energy: -352.345
Base-Backbone interact. energy: -3.763
local terms energy: -327.849992
where:
bonds (distance) C4'-P energy: -52.428
bonds (distance) P-C4' energy: -63.128
flat angles C4'-P-C4' energy: -66.098
flat angles P-C4'-P energy: -47.138
tors. eta vs tors. theta energy: -99.057
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -1098.280665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.280665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.915065 (E_RNA)
where:
Base-Base interactions energy: -786.150
where: short stacking energy: -319.693
Base-Backbone interact. energy: -0.410
local terms energy: -312.355039
where:
bonds (distance) C4'-P energy: -65.499
bonds (distance) P-C4' energy: -60.501
flat angles C4'-P-C4' energy: -60.839
flat angles P-C4'-P energy: -39.295
tors. eta vs tors. theta energy: -86.222
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: 7, replica: 10
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -1059.908453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.908453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.500825 (E_RNA)
where:
Base-Base interactions energy: -790.315
where: short stacking energy: -327.414
Base-Backbone interact. energy: -1.500
local terms energy: -277.685368
where:
bonds (distance) C4'-P energy: -36.420
bonds (distance) P-C4' energy: -52.649
flat angles C4'-P-C4' energy: -61.044
flat angles P-C4'-P energy: -41.133
tors. eta vs tors. theta energy: -86.438
Dist. restrs. and SS energy: 9.592 (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: 7
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -1050.041495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.041495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.176113 (E_RNA)
where:
Base-Base interactions energy: -763.675
where: short stacking energy: -323.815
Base-Backbone interact. energy: -0.871
local terms energy: -287.630630
where:
bonds (distance) C4'-P energy: -55.705
bonds (distance) P-C4' energy: -46.994
flat angles C4'-P-C4' energy: -55.941
flat angles P-C4'-P energy: -42.425
tors. eta vs tors. theta energy: -86.565
Dist. restrs. and SS energy: 2.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -960.574399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.574399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.877428 (E_RNA)
where:
Base-Base interactions energy: -701.936
where: short stacking energy: -296.986
Base-Backbone interact. energy: 0.114
local terms energy: -265.055757
where:
bonds (distance) C4'-P energy: -50.816
bonds (distance) P-C4' energy: -45.534
flat angles C4'-P-C4' energy: -48.468
flat angles P-C4'-P energy: -42.632
tors. eta vs tors. theta energy: -77.606
Dist. restrs. and SS energy: 6.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -947.207794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.207794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.467408 (E_RNA)
where:
Base-Base interactions energy: -676.265
where: short stacking energy: -273.337
Base-Backbone interact. energy: -0.892
local terms energy: -277.310681
where:
bonds (distance) C4'-P energy: -46.787
bonds (distance) P-C4' energy: -51.708
flat angles C4'-P-C4' energy: -58.750
flat angles P-C4'-P energy: -33.213
tors. eta vs tors. theta energy: -86.852
Dist. restrs. and SS energy: 7.260 (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: 2
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1244.949124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.949124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.716992 (E_RNA)
where:
Base-Base interactions energy: -867.299
where: short stacking energy: -371.788
Base-Backbone interact. energy: -0.861
local terms energy: -377.557212
where:
bonds (distance) C4'-P energy: -68.086
bonds (distance) P-C4' energy: -64.167
flat angles C4'-P-C4' energy: -73.311
flat angles P-C4'-P energy: -57.983
tors. eta vs tors. theta energy: -114.010
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: 6
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -1241.298476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.298476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.198227 (E_RNA)
where:
Base-Base interactions energy: -889.406
where: short stacking energy: -375.245
Base-Backbone interact. energy: -0.039
local terms energy: -352.753046
where:
bonds (distance) C4'-P energy: -60.717
bonds (distance) P-C4' energy: -60.003
flat angles C4'-P-C4' energy: -71.749
flat angles P-C4'-P energy: -48.712
tors. eta vs tors. theta energy: -111.572
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: 3, replica: 8
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -1189.322477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.322477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.565634 (E_RNA)
where:
Base-Base interactions energy: -855.330
where: short stacking energy: -352.210
Base-Backbone interact. energy: -2.252
local terms energy: -332.983298
where:
bonds (distance) C4'-P energy: -54.362
bonds (distance) P-C4' energy: -51.090
flat angles C4'-P-C4' energy: -72.694
flat angles P-C4'-P energy: -55.611
tors. eta vs tors. theta energy: -99.226
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -1164.786338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.786338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.734951 (E_RNA)
where:
Base-Base interactions energy: -853.580
where: short stacking energy: -350.091
Base-Backbone interact. energy: -1.020
local terms energy: -311.135143
where:
bonds (distance) C4'-P energy: -58.974
bonds (distance) P-C4' energy: -49.304
flat angles C4'-P-C4' energy: -64.362
flat angles P-C4'-P energy: -42.286
tors. eta vs tors. theta energy: -96.208
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: 5, replica: 5
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -1118.645283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.645283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.335745 (E_RNA)
where:
Base-Base interactions energy: -810.504
where: short stacking energy: -329.598
Base-Backbone interact. energy: -0.469
local terms energy: -308.362676
where:
bonds (distance) C4'-P energy: -57.131
bonds (distance) P-C4' energy: -53.989
flat angles C4'-P-C4' energy: -62.603
flat angles P-C4'-P energy: -43.371
tors. eta vs tors. theta energy: -91.268
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -1084.256835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.256835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.071502 (E_RNA)
where:
Base-Base interactions energy: -772.491
where: short stacking energy: -331.554
Base-Backbone interact. energy: 1.042
local terms energy: -314.622904
where:
bonds (distance) C4'-P energy: -60.487
bonds (distance) P-C4' energy: -57.231
flat angles C4'-P-C4' energy: -63.585
flat angles P-C4'-P energy: -40.840
tors. eta vs tors. theta energy: -92.480
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: 7, replica: 7
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -1083.298443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.298443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.057685 (E_RNA)
where:
Base-Base interactions energy: -780.037
where: short stacking energy: -312.273
Base-Backbone interact. energy: -0.933
local terms energy: -303.087686
where:
bonds (distance) C4'-P energy: -49.130
bonds (distance) P-C4' energy: -52.302
flat angles C4'-P-C4' energy: -66.487
flat angles P-C4'-P energy: -50.860
tors. eta vs tors. theta energy: -84.310
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: 102
Temperature: 1.250000
Total energy: -1019.617554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.617554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.069149 (E_RNA)
where:
Base-Base interactions energy: -741.081
where: short stacking energy: -311.292
Base-Backbone interact. energy: -1.516
local terms energy: -282.472532
where:
bonds (distance) C4'-P energy: -47.699
bonds (distance) P-C4' energy: -57.336
flat angles C4'-P-C4' energy: -52.760
flat angles P-C4'-P energy: -37.495
tors. eta vs tors. theta energy: -87.182
Dist. restrs. and SS energy: 5.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -1000.043095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.043095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.765755 (E_RNA)
where:
Base-Base interactions energy: -738.555
where: short stacking energy: -310.060
Base-Backbone interact. energy: 0.588
local terms energy: -265.798174
where:
bonds (distance) C4'-P energy: -46.916
bonds (distance) P-C4' energy: -31.022
flat angles C4'-P-C4' energy: -61.011
flat angles P-C4'-P energy: -38.177
tors. eta vs tors. theta energy: -88.672
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: 10, replica: 9
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -970.039150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.039150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.603013 (E_RNA)
where:
Base-Base interactions energy: -703.590
where: short stacking energy: -297.038
Base-Backbone interact. energy: 0.174
local terms energy: -279.187352
where:
bonds (distance) C4'-P energy: -54.678
bonds (distance) P-C4' energy: -43.150
flat angles C4'-P-C4' energy: -68.017
flat angles P-C4'-P energy: -35.660
tors. eta vs tors. theta energy: -77.683
Dist. restrs. and SS energy: 12.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1254.871256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.871256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.484686 (E_RNA)
where:
Base-Base interactions energy: -892.374
where: short stacking energy: -378.401
Base-Backbone interact. energy: -1.019
local terms energy: -362.091288
where:
bonds (distance) C4'-P energy: -55.820
bonds (distance) P-C4' energy: -63.500
flat angles C4'-P-C4' energy: -70.433
flat angles P-C4'-P energy: -53.966
tors. eta vs tors. theta energy: -118.372
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -1249.008015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.008015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.599591 (E_RNA)
where:
Base-Base interactions energy: -888.235
where: short stacking energy: -378.204
Base-Backbone interact. energy: -0.471
local terms energy: -360.894018
where:
bonds (distance) C4'-P energy: -56.689
bonds (distance) P-C4' energy: -64.191
flat angles C4'-P-C4' energy: -73.614
flat angles P-C4'-P energy: -53.871
tors. eta vs tors. theta energy: -112.528
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -1204.032805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.032805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.009411 (E_RNA)
where:
Base-Base interactions energy: -884.675
where: short stacking energy: -361.726
Base-Backbone interact. energy: -1.399
local terms energy: -318.934577
where:
bonds (distance) C4'-P energy: -57.613
bonds (distance) P-C4' energy: -53.051
flat angles C4'-P-C4' energy: -65.733
flat angles P-C4'-P energy: -44.951
tors. eta vs tors. theta energy: -97.588
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: 4, replica: 5
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -1135.007004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.007004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.853603 (E_RNA)
where:
Base-Base interactions energy: -820.167
where: short stacking energy: -343.530
Base-Backbone interact. energy: 0.531
local terms energy: -316.217227
where:
bonds (distance) C4'-P energy: -50.784
bonds (distance) P-C4' energy: -55.060
flat angles C4'-P-C4' energy: -65.613
flat angles P-C4'-P energy: -48.832
tors. eta vs tors. theta energy: -95.928
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: 5, replica: 3
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -1131.171783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.171783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.789281 (E_RNA)
where:
Base-Base interactions energy: -807.886
where: short stacking energy: -332.232
Base-Backbone interact. energy: -0.978
local terms energy: -322.924772
where:
bonds (distance) C4'-P energy: -58.328
bonds (distance) P-C4' energy: -63.320
flat angles C4'-P-C4' energy: -66.183
flat angles P-C4'-P energy: -47.765
tors. eta vs tors. theta energy: -87.330
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: 6, replica: 4
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -1107.439846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.439846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.212278 (E_RNA)
where:
Base-Base interactions energy: -796.787
where: short stacking energy: -318.258
Base-Backbone interact. energy: -1.770
local terms energy: -309.655958
where:
bonds (distance) C4'-P energy: -63.045
bonds (distance) P-C4' energy: -53.588
flat angles C4'-P-C4' energy: -60.703
flat angles P-C4'-P energy: -36.767
tors. eta vs tors. theta energy: -95.553
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: 7, replica: 7
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -1074.719006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.719006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.093908 (E_RNA)
where:
Base-Base interactions energy: -767.421
where: short stacking energy: -318.692
Base-Backbone interact. energy: 0.251
local terms energy: -308.924036
where:
bonds (distance) C4'-P energy: -53.749
bonds (distance) P-C4' energy: -59.758
flat angles C4'-P-C4' energy: -63.621
flat angles P-C4'-P energy: -46.675
tors. eta vs tors. theta energy: -85.120
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -1038.941249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.941249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.872587 (E_RNA)
where:
Base-Base interactions energy: -751.102
where: short stacking energy: -321.493
Base-Backbone interact. energy: -3.580
local terms energy: -288.190584
where:
bonds (distance) C4'-P energy: -35.132
bonds (distance) P-C4' energy: -53.498
flat angles C4'-P-C4' energy: -64.790
flat angles P-C4'-P energy: -44.632
tors. eta vs tors. theta energy: -90.138
Dist. restrs. and SS energy: 3.931 (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: 1
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -992.224745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.224745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.870251 (E_RNA)
where:
Base-Base interactions energy: -711.437
where: short stacking energy: -300.898
Base-Backbone interact. energy: -1.993
local terms energy: -285.440549
where:
bonds (distance) C4'-P energy: -51.695
bonds (distance) P-C4' energy: -52.108
flat angles C4'-P-C4' energy: -57.733
flat angles P-C4'-P energy: -36.378
tors. eta vs tors. theta energy: -87.526
Dist. restrs. and SS energy: 6.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -925.263762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.263762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.493077 (E_RNA)
where:
Base-Base interactions energy: -668.345
where: short stacking energy: -275.684
Base-Backbone interact. energy: 0.296
local terms energy: -269.444156
where:
bonds (distance) C4'-P energy: -47.661
bonds (distance) P-C4' energy: -52.277
flat angles C4'-P-C4' energy: -60.028
flat angles P-C4'-P energy: -28.316
tors. eta vs tors. theta energy: -81.162
Dist. restrs. and SS energy: 12.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1241.578417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.578417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.848465 (E_RNA)
where:
Base-Base interactions energy: -894.771
where: short stacking energy: -383.576
Base-Backbone interact. energy: -0.287
local terms energy: -346.790831
where:
bonds (distance) C4'-P energy: -67.806
bonds (distance) P-C4' energy: -61.817
flat angles C4'-P-C4' energy: -66.789
flat angles P-C4'-P energy: -43.632
tors. eta vs tors. theta energy: -106.748
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -1244.955741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.955741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.771411 (E_RNA)
where:
Base-Base interactions energy: -895.132
where: short stacking energy: -374.455
Base-Backbone interact. energy: -0.694
local terms energy: -349.945268
where:
bonds (distance) C4'-P energy: -60.533
bonds (distance) P-C4' energy: -54.979
flat angles C4'-P-C4' energy: -71.253
flat angles P-C4'-P energy: -52.899
tors. eta vs tors. theta energy: -110.280
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: 8
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -1213.982407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.982407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.796446 (E_RNA)
where:
Base-Base interactions energy: -863.193
where: short stacking energy: -374.634
Base-Backbone interact. energy: -1.159
local terms energy: -350.444751
where:
bonds (distance) C4'-P energy: -60.227
bonds (distance) P-C4' energy: -64.954
flat angles C4'-P-C4' energy: -70.995
flat angles P-C4'-P energy: -50.239
tors. eta vs tors. theta energy: -104.030
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: 5
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -1157.896278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.896278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.846452 (E_RNA)
where:
Base-Base interactions energy: -838.381
where: short stacking energy: -345.332
Base-Backbone interact. energy: -1.060
local terms energy: -319.404591
where:
bonds (distance) C4'-P energy: -53.938
bonds (distance) P-C4' energy: -59.681
flat angles C4'-P-C4' energy: -65.956
flat angles P-C4'-P energy: -42.791
tors. eta vs tors. theta energy: -97.037
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: 5, replica: 3
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -1134.647300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.647300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.760527 (E_RNA)
where:
Base-Base interactions energy: -830.609
where: short stacking energy: -338.246
Base-Backbone interact. energy: -0.510
local terms energy: -304.641603
where:
bonds (distance) C4'-P energy: -51.339
bonds (distance) P-C4' energy: -50.807
flat angles C4'-P-C4' energy: -60.995
flat angles P-C4'-P energy: -44.848
tors. eta vs tors. theta energy: -96.653
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -1107.337852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.337852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.563400 (E_RNA)
where:
Base-Base interactions energy: -813.811
where: short stacking energy: -334.612
Base-Backbone interact. energy: 2.730
local terms energy: -297.482616
where:
bonds (distance) C4'-P energy: -49.725
bonds (distance) P-C4' energy: -34.889
flat angles C4'-P-C4' energy: -70.945
flat angles P-C4'-P energy: -43.383
tors. eta vs tors. theta energy: -98.541
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -1070.962090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.962090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.650108 (E_RNA)
where:
Base-Base interactions energy: -789.732
where: short stacking energy: -325.448
Base-Backbone interact. energy: 3.511
local terms energy: -285.429115
where:
bonds (distance) C4'-P energy: -36.090
bonds (distance) P-C4' energy: -58.459
flat angles C4'-P-C4' energy: -65.401
flat angles P-C4'-P energy: -41.397
tors. eta vs tors. theta energy: -84.082
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: 8, replica: 10
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -1038.348632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.348632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.933207 (E_RNA)
where:
Base-Base interactions energy: -759.060
where: short stacking energy: -307.455
Base-Backbone interact. energy: -1.925
local terms energy: -285.947583
where:
bonds (distance) C4'-P energy: -49.315
bonds (distance) P-C4' energy: -41.856
flat angles C4'-P-C4' energy: -67.325
flat angles P-C4'-P energy: -39.612
tors. eta vs tors. theta energy: -87.840
Dist. restrs. and SS energy: 8.585 (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: 9
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -987.674615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.674615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.644715 (E_RNA)
where:
Base-Base interactions energy: -717.912
where: short stacking energy: -299.434
Base-Backbone interact. energy: 1.709
local terms energy: -284.441896
where:
bonds (distance) C4'-P energy: -53.928
bonds (distance) P-C4' energy: -48.407
flat angles C4'-P-C4' energy: -59.657
flat angles P-C4'-P energy: -34.782
tors. eta vs tors. theta energy: -87.669
Dist. restrs. and SS energy: 12.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -977.047801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.047801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.640465 (E_RNA)
where:
Base-Base interactions energy: -695.056
where: short stacking energy: -284.574
Base-Backbone interact. energy: -0.581
local terms energy: -286.003076
where:
bonds (distance) C4'-P energy: -50.053
bonds (distance) P-C4' energy: -58.668
flat angles C4'-P-C4' energy: -60.550
flat angles P-C4'-P energy: -40.268
tors. eta vs tors. theta energy: -76.464
Dist. restrs. and SS energy: 4.593 (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: 6
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1241.801343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.801343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.226200 (E_RNA)
where:
Base-Base interactions energy: -884.950
where: short stacking energy: -375.793
Base-Backbone interact. energy: -0.681
local terms energy: -356.595773
where:
bonds (distance) C4'-P energy: -63.290
bonds (distance) P-C4' energy: -65.276
flat angles C4'-P-C4' energy: -66.938
flat angles P-C4'-P energy: -45.128
tors. eta vs tors. theta energy: -115.964
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: 105
Temperature: 0.950000
Total energy: -1247.314334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.314334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.946029 (E_RNA)
where:
Base-Base interactions energy: -895.477
where: short stacking energy: -385.810
Base-Backbone interact. energy: -0.020
local terms energy: -352.448792
where:
bonds (distance) C4'-P energy: -56.793
bonds (distance) P-C4' energy: -62.760
flat angles C4'-P-C4' energy: -76.068
flat angles P-C4'-P energy: -43.316
tors. eta vs tors. theta energy: -113.512
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: 8
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -1184.881505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.881505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.731454 (E_RNA)
where:
Base-Base interactions energy: -847.088
where: short stacking energy: -358.141
Base-Backbone interact. energy: 1.297
local terms energy: -339.940590
where:
bonds (distance) C4'-P energy: -58.485
bonds (distance) P-C4' energy: -54.880
flat angles C4'-P-C4' energy: -75.440
flat angles P-C4'-P energy: -51.733
tors. eta vs tors. theta energy: -99.403
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: 4, replica: 5
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -1158.354082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.354082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.332541 (E_RNA)
where:
Base-Base interactions energy: -829.421
where: short stacking energy: -334.125
Base-Backbone interact. energy: 0.912
local terms energy: -330.824021
where:
bonds (distance) C4'-P energy: -58.900
bonds (distance) P-C4' energy: -60.287
flat angles C4'-P-C4' energy: -70.151
flat angles P-C4'-P energy: -48.201
tors. eta vs tors. theta energy: -93.285
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: 5, replica: 3
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -1116.811788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.811788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.981032 (E_RNA)
where:
Base-Base interactions energy: -807.223
where: short stacking energy: -345.563
Base-Backbone interact. energy: -1.012
local terms energy: -310.745957
where:
bonds (distance) C4'-P energy: -49.306
bonds (distance) P-C4' energy: -56.205
flat angles C4'-P-C4' energy: -63.225
flat angles P-C4'-P energy: -46.788
tors. eta vs tors. theta energy: -95.223
Dist. restrs. and SS energy: 2.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -1113.003827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.003827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.239466 (E_RNA)
where:
Base-Base interactions energy: -812.080
where: short stacking energy: -333.165
Base-Backbone interact. energy: -1.300
local terms energy: -300.858805
where:
bonds (distance) C4'-P energy: -47.504
bonds (distance) P-C4' energy: -46.077
flat angles C4'-P-C4' energy: -67.313
flat angles P-C4'-P energy: -42.866
tors. eta vs tors. theta energy: -97.098
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: 7, replica: 7
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -1068.934162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.934162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.191375 (E_RNA)
where:
Base-Base interactions energy: -787.968
where: short stacking energy: -331.311
Base-Backbone interact. energy: 0.521
local terms energy: -282.744280
where:
bonds (distance) C4'-P energy: -45.240
bonds (distance) P-C4' energy: -42.667
flat angles C4'-P-C4' energy: -62.768
flat angles P-C4'-P energy: -42.194
tors. eta vs tors. theta energy: -89.875
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -1046.996459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.996459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.204168 (E_RNA)
where:
Base-Base interactions energy: -762.386
where: short stacking energy: -297.469
Base-Backbone interact. energy: -0.018
local terms energy: -290.799901
where:
bonds (distance) C4'-P energy: -48.834
bonds (distance) P-C4' energy: -52.031
flat angles C4'-P-C4' energy: -62.984
flat angles P-C4'-P energy: -39.665
tors. eta vs tors. theta energy: -87.285
Dist. restrs. and SS energy: 6.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -1034.540693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.540693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.499369 (E_RNA)
where:
Base-Base interactions energy: -750.867
where: short stacking energy: -328.412
Base-Backbone interact. energy: -1.371
local terms energy: -288.261848
where:
bonds (distance) C4'-P energy: -44.185
bonds (distance) P-C4' energy: -50.864
flat angles C4'-P-C4' energy: -62.428
flat angles P-C4'-P energy: -38.062
tors. eta vs tors. theta energy: -92.722
Dist. restrs. and SS energy: 5.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -1000.386929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.386929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.967154 (E_RNA)
where:
Base-Base interactions energy: -727.973
where: short stacking energy: -293.383
Base-Backbone interact. energy: -0.650
local terms energy: -274.344412
where:
bonds (distance) C4'-P energy: -44.040
bonds (distance) P-C4' energy: -61.471
flat angles C4'-P-C4' energy: -56.619
flat angles P-C4'-P energy: -35.426
tors. eta vs tors. theta energy: -76.789
Dist. restrs. and SS energy: 2.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1254.963157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.963157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.446040 (E_RNA)
where:
Base-Base interactions energy: -902.732
where: short stacking energy: -379.952
Base-Backbone interact. energy: -1.292
local terms energy: -351.421947
where:
bonds (distance) C4'-P energy: -56.765
bonds (distance) P-C4' energy: -67.853
flat angles C4'-P-C4' energy: -67.353
flat angles P-C4'-P energy: -47.908
tors. eta vs tors. theta energy: -111.544
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: 2
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -1242.987099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.987099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.882810 (E_RNA)
where:
Base-Base interactions energy: -884.346
where: short stacking energy: -382.024
Base-Backbone interact. energy: -0.123
local terms energy: -359.414464
where:
bonds (distance) C4'-P energy: -59.394
bonds (distance) P-C4' energy: -68.660
flat angles C4'-P-C4' energy: -74.985
flat angles P-C4'-P energy: -42.069
tors. eta vs tors. theta energy: -114.307
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -1184.000531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.000531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.892726 (E_RNA)
where:
Base-Base interactions energy: -846.032
where: short stacking energy: -344.117
Base-Backbone interact. energy: -1.752
local terms energy: -337.108181
where:
bonds (distance) C4'-P energy: -66.662
bonds (distance) P-C4' energy: -59.088
flat angles C4'-P-C4' energy: -66.498
flat angles P-C4'-P energy: -52.625
tors. eta vs tors. theta energy: -92.235
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: 8
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -1177.238236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.238236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.790246 (E_RNA)
where:
Base-Base interactions energy: -846.183
where: short stacking energy: -351.157
Base-Backbone interact. energy: 0.976
local terms energy: -332.583264
where:
bonds (distance) C4'-P energy: -54.022
bonds (distance) P-C4' energy: -58.751
flat angles C4'-P-C4' energy: -72.132
flat angles P-C4'-P energy: -51.368
tors. eta vs tors. theta energy: -96.310
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -1143.430392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.430392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.206266 (E_RNA)
where:
Base-Base interactions energy: -828.464
where: short stacking energy: -339.158
Base-Backbone interact. energy: -2.136
local terms energy: -313.606027
where:
bonds (distance) C4'-P energy: -58.431
bonds (distance) P-C4' energy: -49.290
flat angles C4'-P-C4' energy: -66.105
flat angles P-C4'-P energy: -44.555
tors. eta vs tors. theta energy: -95.225
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: 4
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -1121.793214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.793214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.355798 (E_RNA)
where:
Base-Base interactions energy: -801.302
where: short stacking energy: -334.448
Base-Backbone interact. energy: -1.495
local terms energy: -322.558878
where:
bonds (distance) C4'-P energy: -55.476
bonds (distance) P-C4' energy: -57.755
flat angles C4'-P-C4' energy: -70.969
flat angles P-C4'-P energy: -45.020
tors. eta vs tors. theta energy: -93.339
Dist. restrs. and SS energy: 3.563 (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: 9
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -1010.050269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.050269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.306043 (E_RNA)
where:
Base-Base interactions energy: -735.476
where: short stacking energy: -297.576
Base-Backbone interact. energy: -1.492
local terms energy: -277.337939
where:
bonds (distance) C4'-P energy: -46.606
bonds (distance) P-C4' energy: -52.235
flat angles C4'-P-C4' energy: -50.445
flat angles P-C4'-P energy: -40.856
tors. eta vs tors. theta energy: -87.197
Dist. restrs. and SS energy: 4.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -1062.364544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.364544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.333665 (E_RNA)
where:
Base-Base interactions energy: -779.600
where: short stacking energy: -325.272
Base-Backbone interact. energy: -0.503
local terms energy: -288.230930
where:
bonds (distance) C4'-P energy: -42.316
bonds (distance) P-C4' energy: -43.918
flat angles C4'-P-C4' energy: -67.790
flat angles P-C4'-P energy: -47.379
tors. eta vs tors. theta energy: -86.828
Dist. restrs. and SS energy: 5.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -1019.798126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.798126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.855218 (E_RNA)
where:
Base-Base interactions energy: -735.067
where: short stacking energy: -300.661
Base-Backbone interact. energy: 1.069
local terms energy: -287.857161
where:
bonds (distance) C4'-P energy: -50.088
bonds (distance) P-C4' energy: -52.019
flat angles C4'-P-C4' energy: -67.160
flat angles P-C4'-P energy: -28.311
tors. eta vs tors. theta energy: -90.279
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -1017.529084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.529084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.672000 (E_RNA)
where:
Base-Base interactions energy: -735.235
where: short stacking energy: -314.609
Base-Backbone interact. energy: -2.682
local terms energy: -281.754688
where:
bonds (distance) C4'-P energy: -49.619
bonds (distance) P-C4' energy: -49.674
flat angles C4'-P-C4' energy: -56.973
flat angles P-C4'-P energy: -39.832
tors. eta vs tors. theta energy: -85.656
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: 1, replica: 6
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1250.672108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.672108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.039613 (E_RNA)
where:
Base-Base interactions energy: -902.893
where: short stacking energy: -387.667
Base-Backbone interact. energy: -1.083
local terms energy: -347.063288
where:
bonds (distance) C4'-P energy: -56.469
bonds (distance) P-C4' energy: -60.864
flat angles C4'-P-C4' energy: -72.062
flat angles P-C4'-P energy: -45.693
tors. eta vs tors. theta energy: -111.975
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: 2, replica: 2
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -1259.118225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.118225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.900457 (E_RNA)
where:
Base-Base interactions energy: -896.345
where: short stacking energy: -388.056
Base-Backbone interact. energy: -0.355
local terms energy: -363.200120
where:
bonds (distance) C4'-P energy: -57.631
bonds (distance) P-C4' energy: -70.013
flat angles C4'-P-C4' energy: -71.067
flat angles P-C4'-P energy: -53.205
tors. eta vs tors. theta energy: -111.284
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: 5
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -1170.215036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.215036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.265740 (E_RNA)
where:
Base-Base interactions energy: -846.543
where: short stacking energy: -350.674
Base-Backbone interact. energy: -1.801
local terms energy: -322.921111
where:
bonds (distance) C4'-P energy: -58.056
bonds (distance) P-C4' energy: -53.280
flat angles C4'-P-C4' energy: -68.566
flat angles P-C4'-P energy: -50.157
tors. eta vs tors. theta energy: -92.862
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: 4, replica: 3
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -1176.282228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.282228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.968251 (E_RNA)
where:
Base-Base interactions energy: -860.257
where: short stacking energy: -358.017
Base-Backbone interact. energy: -0.482
local terms energy: -316.229571
where:
bonds (distance) C4'-P energy: -61.529
bonds (distance) P-C4' energy: -46.609
flat angles C4'-P-C4' energy: -67.611
flat angles P-C4'-P energy: -36.484
tors. eta vs tors. theta energy: -103.996
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: 8
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -1133.635502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.635502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.746292 (E_RNA)
where:
Base-Base interactions energy: -820.459
where: short stacking energy: -330.665
Base-Backbone interact. energy: 0.879
local terms energy: -315.166030
where:
bonds (distance) C4'-P energy: -62.017
bonds (distance) P-C4' energy: -62.572
flat angles C4'-P-C4' energy: -60.581
flat angles P-C4'-P energy: -45.502
tors. eta vs tors. theta energy: -84.494
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: 6, replica: 4
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -1138.805198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.805198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.055260 (E_RNA)
where:
Base-Base interactions energy: -812.400
where: short stacking energy: -346.502
Base-Backbone interact. energy: -1.745
local terms energy: -328.909550
where:
bonds (distance) C4'-P energy: -59.908
bonds (distance) P-C4' energy: -49.482
flat angles C4'-P-C4' energy: -64.437
flat angles P-C4'-P energy: -51.676
tors. eta vs tors. theta energy: -103.407
Dist. restrs. and SS energy: 4.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -1039.295798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.295798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.609396 (E_RNA)
where:
Base-Base interactions energy: -741.880
where: short stacking energy: -320.742
Base-Backbone interact. energy: -1.193
local terms energy: -302.537079
where:
bonds (distance) C4'-P energy: -50.522
bonds (distance) P-C4' energy: -59.430
flat angles C4'-P-C4' energy: -64.853
flat angles P-C4'-P energy: -40.455
tors. eta vs tors. theta energy: -87.277
Dist. restrs. and SS energy: 6.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -1013.351946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.351946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.166732 (E_RNA)
where:
Base-Base interactions energy: -748.910
where: short stacking energy: -297.678
Base-Backbone interact. energy: -0.072
local terms energy: -266.184395
where:
bonds (distance) C4'-P energy: -52.598
bonds (distance) P-C4' energy: -41.408
flat angles C4'-P-C4' energy: -57.153
flat angles P-C4'-P energy: -28.966
tors. eta vs tors. theta energy: -86.059
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: 1
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -998.580422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.580422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.672450 (E_RNA)
where:
Base-Base interactions energy: -729.292
where: short stacking energy: -301.706
Base-Backbone interact. energy: -0.695
local terms energy: -270.685805
where:
bonds (distance) C4'-P energy: -43.630
bonds (distance) P-C4' energy: -52.765
flat angles C4'-P-C4' energy: -59.383
flat angles P-C4'-P energy: -40.030
tors. eta vs tors. theta energy: -74.878
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: 10
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -1031.957667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.957667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.154170 (E_RNA)
where:
Base-Base interactions energy: -778.311
where: short stacking energy: -319.608
Base-Backbone interact. energy: 3.436
local terms energy: -258.278986
where:
bonds (distance) C4'-P energy: -38.911
bonds (distance) P-C4' energy: -36.059
flat angles C4'-P-C4' energy: -60.158
flat angles P-C4'-P energy: -32.367
tors. eta vs tors. theta energy: -90.783
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: 108
Temperature: 0.900000
Total energy: -1243.234920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.621197 (E_RNA)
where:
Base-Base interactions energy: -893.109
where: short stacking energy: -371.307
Base-Backbone interact. energy: -0.517
local terms energy: -349.995322
where:
bonds (distance) C4'-P energy: -61.665
bonds (distance) P-C4' energy: -52.781
flat angles C4'-P-C4' energy: -74.527
flat angles P-C4'-P energy: -51.798
tors. eta vs tors. theta energy: -109.223
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: 2, replica: 6
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -1236.918727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.918727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.661843 (E_RNA)
where:
Base-Base interactions energy: -877.939
where: short stacking energy: -374.245
Base-Backbone interact. energy: -0.484
local terms energy: -359.238441
where:
bonds (distance) C4'-P energy: -63.715
bonds (distance) P-C4' energy: -61.779
flat angles C4'-P-C4' energy: -71.586
flat angles P-C4'-P energy: -53.619
tors. eta vs tors. theta energy: -108.540
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: 3, replica: 3
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -1190.023148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.023148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.380026 (E_RNA)
where:
Base-Base interactions energy: -856.367
where: short stacking energy: -360.478
Base-Backbone interact. energy: -0.098
local terms energy: -333.915294
where:
bonds (distance) C4'-P energy: -60.101
bonds (distance) P-C4' energy: -63.793
flat angles C4'-P-C4' energy: -71.388
flat angles P-C4'-P energy: -41.656
tors. eta vs tors. theta energy: -96.978
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -1153.141419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.141419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.346995 (E_RNA)
where:
Base-Base interactions energy: -835.923
where: short stacking energy: -340.908
Base-Backbone interact. energy: 1.577
local terms energy: -320.000603
where:
bonds (distance) C4'-P energy: -54.512
bonds (distance) P-C4' energy: -59.234
flat angles C4'-P-C4' energy: -65.867
flat angles P-C4'-P energy: -40.581
tors. eta vs tors. theta energy: -99.807
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: 5, replica: 4
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -1173.875952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.875952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.551252 (E_RNA)
where:
Base-Base interactions energy: -864.972
where: short stacking energy: -357.174
Base-Backbone interact. energy: 4.575
local terms energy: -317.154029
where:
bonds (distance) C4'-P energy: -48.341
bonds (distance) P-C4' energy: -54.549
flat angles C4'-P-C4' energy: -68.431
flat angles P-C4'-P energy: -44.835
tors. eta vs tors. theta energy: -100.998
Dist. restrs. and SS energy: 3.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -1108.613836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.613836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.167449 (E_RNA)
where:
Base-Base interactions energy: -793.288
where: short stacking energy: -340.742
Base-Backbone interact. energy: -1.070
local terms energy: -315.809837
where:
bonds (distance) C4'-P energy: -57.057
bonds (distance) P-C4' energy: -52.223
flat angles C4'-P-C4' energy: -70.970
flat angles P-C4'-P energy: -41.755
tors. eta vs tors. theta energy: -93.805
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: 7, replica: 9
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -1038.220766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.220766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.583682 (E_RNA)
where:
Base-Base interactions energy: -739.904
where: short stacking energy: -312.217
Base-Backbone interact. energy: -0.114
local terms energy: -305.565982
where:
bonds (distance) C4'-P energy: -55.013
bonds (distance) P-C4' energy: -52.056
flat angles C4'-P-C4' energy: -62.198
flat angles P-C4'-P energy: -45.333
tors. eta vs tors. theta energy: -90.965
Dist. restrs. and SS energy: 7.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -1057.831254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.831254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.827044 (E_RNA)
where:
Base-Base interactions energy: -770.195
where: short stacking energy: -319.897
Base-Backbone interact. energy: 3.263
local terms energy: -293.894898
where:
bonds (distance) C4'-P energy: -47.885
bonds (distance) P-C4' energy: -44.550
flat angles C4'-P-C4' energy: -60.312
flat angles P-C4'-P energy: -45.257
tors. eta vs tors. theta energy: -95.891
Dist. restrs. and SS energy: 2.996 (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: 108
Temperature: 1.300000
Total energy: -984.727869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.727869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.884188 (E_RNA)
where:
Base-Base interactions energy: -720.019
where: short stacking energy: -300.340
Base-Backbone interact. energy: -1.273
local terms energy: -268.592130
where:
bonds (distance) C4'-P energy: -49.960
bonds (distance) P-C4' energy: -51.362
flat angles C4'-P-C4' energy: -49.666
flat angles P-C4'-P energy: -33.244
tors. eta vs tors. theta energy: -84.360
Dist. restrs. and SS energy: 5.156 (S_DIST_RNA)
chem. 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: -981.926946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.926946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.471017 (E_RNA)
where:
Base-Base interactions energy: -742.943
where: short stacking energy: -283.466
Base-Backbone interact. energy: -0.374
local terms energy: -243.153163
where:
bonds (distance) C4'-P energy: -29.367
bonds (distance) P-C4' energy: -42.856
flat angles C4'-P-C4' energy: -59.937
flat angles P-C4'-P energy: -40.578
tors. eta vs tors. theta energy: -70.416
Dist. restrs. and SS energy: 4.544 (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: 2
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1248.942504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.942504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.779472 (E_RNA)
where:
Base-Base interactions energy: -888.959
where: short stacking energy: -379.723
Base-Backbone interact. energy: -0.913
local terms energy: -359.908215
where:
bonds (distance) C4'-P energy: -62.613
bonds (distance) P-C4' energy: -58.778
flat angles C4'-P-C4' energy: -76.971
flat angles P-C4'-P energy: -49.749
tors. eta vs tors. theta energy: -111.798
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -1244.318927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.318927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.458314 (E_RNA)
where:
Base-Base interactions energy: -891.966
where: short stacking energy: -378.378
Base-Backbone interact. energy: -0.666
local terms energy: -352.826895
where:
bonds (distance) C4'-P energy: -55.034
bonds (distance) P-C4' energy: -63.275
flat angles C4'-P-C4' energy: -74.481
flat angles P-C4'-P energy: -52.747
tors. eta vs tors. theta energy: -107.290
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: 3, replica: 3
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -1197.311524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.311524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.627865 (E_RNA)
where:
Base-Base interactions energy: -860.092
where: short stacking energy: -372.837
Base-Backbone interact. energy: -0.327
local terms energy: -338.209650
where:
bonds (distance) C4'-P energy: -58.254
bonds (distance) P-C4' energy: -50.681
flat angles C4'-P-C4' energy: -69.393
flat angles P-C4'-P energy: -54.307
tors. eta vs tors. theta energy: -105.574
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: 4, replica: 4
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -1205.550192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.550192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.682579 (E_RNA)
where:
Base-Base interactions energy: -872.200
where: short stacking energy: -356.975
Base-Backbone interact. energy: -1.097
local terms energy: -335.385621
where:
bonds (distance) C4'-P energy: -51.967
bonds (distance) P-C4' energy: -60.068
flat angles C4'-P-C4' energy: -67.592
flat angles P-C4'-P energy: -51.336
tors. eta vs tors. theta energy: -104.421
Dist. restrs. and SS energy: 3.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -1133.142394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.142394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.047911 (E_RNA)
where:
Base-Base interactions energy: -817.876
where: short stacking energy: -347.415
Base-Backbone interact. energy: -2.523
local terms energy: -313.649478
where:
bonds (distance) C4'-P energy: -62.488
bonds (distance) P-C4' energy: -53.015
flat angles C4'-P-C4' energy: -69.652
flat angles P-C4'-P energy: -39.859
tors. eta vs tors. theta energy: -88.635
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: 8
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -1157.722894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.722894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.344930 (E_RNA)
where:
Base-Base interactions energy: -830.300
where: short stacking energy: -341.236
Base-Backbone interact. energy: -1.293
local terms energy: -326.752501
where:
bonds (distance) C4'-P energy: -53.739
bonds (distance) P-C4' energy: -60.619
flat angles C4'-P-C4' energy: -68.896
flat angles P-C4'-P energy: -47.912
tors. eta vs tors. theta energy: -95.587
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -1028.050411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.050411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.420558 (E_RNA)
where:
Base-Base interactions energy: -738.794
where: short stacking energy: -308.033
Base-Backbone interact. energy: -0.693
local terms energy: -292.934155
where:
bonds (distance) C4'-P energy: -47.358
bonds (distance) P-C4' energy: -57.123
flat angles C4'-P-C4' energy: -60.993
flat angles P-C4'-P energy: -42.692
tors. eta vs tors. theta energy: -84.769
Dist. restrs. and SS energy: 4.370 (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: 7
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -1067.894089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.894089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.284533 (E_RNA)
where:
Base-Base interactions energy: -764.052
where: short stacking energy: -305.057
Base-Backbone interact. energy: 0.291
local terms energy: -305.523008
where:
bonds (distance) C4'-P energy: -55.521
bonds (distance) P-C4' energy: -55.218
flat angles C4'-P-C4' energy: -62.409
flat angles P-C4'-P energy: -43.661
tors. eta vs tors. theta energy: -88.715
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -1004.335796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.335796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.330545 (E_RNA)
where:
Base-Base interactions energy: -720.857
where: short stacking energy: -284.552
Base-Backbone interact. energy: -1.676
local terms energy: -286.797898
where:
bonds (distance) C4'-P energy: -57.916
bonds (distance) P-C4' energy: -55.088
flat angles C4'-P-C4' energy: -56.173
flat angles P-C4'-P energy: -29.195
tors. eta vs tors. theta energy: -88.426
Dist. restrs. and SS energy: 4.995 (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: 10
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -940.720096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.720096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.017255 (E_RNA)
where:
Base-Base interactions energy: -680.930
where: short stacking energy: -272.264
Base-Backbone interact. energy: 2.930
local terms energy: -272.017634
where:
bonds (distance) C4'-P energy: -56.963
bonds (distance) P-C4' energy: -51.187
flat angles C4'-P-C4' energy: -55.538
flat angles P-C4'-P energy: -39.941
tors. eta vs tors. theta energy: -68.389
Dist. restrs. and SS energy: 9.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1279.724137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.724137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.513937 (E_RNA)
where:
Base-Base interactions energy: -914.433
where: short stacking energy: -388.415
Base-Backbone interact. energy: -0.645
local terms energy: -365.435519
where:
bonds (distance) C4'-P energy: -55.572
bonds (distance) P-C4' energy: -68.408
flat angles C4'-P-C4' energy: -76.544
flat angles P-C4'-P energy: -52.878
tors. eta vs tors. theta energy: -112.033
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: 2, replica: 6
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -1232.257142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.257142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.768589 (E_RNA)
where:
Base-Base interactions energy: -892.130
where: short stacking energy: -378.280
Base-Backbone interact. energy: -0.140
local terms energy: -340.498208
where:
bonds (distance) C4'-P energy: -52.378
bonds (distance) P-C4' energy: -62.608
flat angles C4'-P-C4' energy: -72.406
flat angles P-C4'-P energy: -42.657
tors. eta vs tors. theta energy: -110.449
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: 110
Temperature: 1.000000
Total energy: -1190.510745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.510745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.120385 (E_RNA)
where:
Base-Base interactions energy: -863.439
where: short stacking energy: -361.924
Base-Backbone interact. energy: -2.209
local terms energy: -325.473345
where:
bonds (distance) C4'-P energy: -55.997
bonds (distance) P-C4' energy: -51.772
flat angles C4'-P-C4' energy: -66.762
flat angles P-C4'-P energy: -44.840
tors. eta vs tors. theta energy: -106.103
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: 4
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -1190.390276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.390276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.178256 (E_RNA)
where:
Base-Base interactions energy: -854.606
where: short stacking energy: -345.025
Base-Backbone interact. energy: -1.013
local terms energy: -338.559378
where:
bonds (distance) C4'-P energy: -51.872
bonds (distance) P-C4' energy: -61.458
flat angles C4'-P-C4' energy: -76.467
flat angles P-C4'-P energy: -45.482
tors. eta vs tors. theta energy: -103.280
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: 5, replica: 5
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -1132.409620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.409620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.208062 (E_RNA)
where:
Base-Base interactions energy: -811.020
where: short stacking energy: -333.395
Base-Backbone interact. energy: -2.186
local terms energy: -321.002434
where:
bonds (distance) C4'-P energy: -65.470
bonds (distance) P-C4' energy: -50.741
flat angles C4'-P-C4' energy: -63.056
flat angles P-C4'-P energy: -49.249
tors. eta vs tors. theta energy: -92.486
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -1142.906112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.906112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.452774 (E_RNA)
where:
Base-Base interactions energy: -823.808
where: short stacking energy: -356.484
Base-Backbone interact. energy: 0.434
local terms energy: -321.079124
where:
bonds (distance) C4'-P energy: -53.881
bonds (distance) P-C4' energy: -51.809
flat angles C4'-P-C4' energy: -69.202
flat angles P-C4'-P energy: -51.048
tors. eta vs tors. theta energy: -95.140
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -1057.941862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.941862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.434183 (E_RNA)
where:
Base-Base interactions energy: -757.019
where: short stacking energy: -314.294
Base-Backbone interact. energy: 3.115
local terms energy: -312.530497
where:
bonds (distance) C4'-P energy: -52.588
bonds (distance) P-C4' energy: -54.489
flat angles C4'-P-C4' energy: -65.594
flat angles P-C4'-P energy: -48.867
tors. eta vs tors. theta energy: -90.992
Dist. restrs. and SS energy: 8.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -1015.981523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.981523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.257421 (E_RNA)
where:
Base-Base interactions energy: -712.875
where: short stacking energy: -302.759
Base-Backbone interact. energy: -0.627
local terms energy: -309.755682
where:
bonds (distance) C4'-P energy: -57.207
bonds (distance) P-C4' energy: -61.568
flat angles C4'-P-C4' energy: -65.150
flat angles P-C4'-P energy: -42.556
tors. eta vs tors. theta energy: -83.274
Dist. restrs. and SS energy: 7.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -1032.404289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.404289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.497236 (E_RNA)
where:
Base-Base interactions energy: -752.029
where: short stacking energy: -309.938
Base-Backbone interact. energy: -1.766
local terms energy: -285.701933
where:
bonds (distance) C4'-P energy: -46.256
bonds (distance) P-C4' energy: -56.557
flat angles C4'-P-C4' energy: -59.513
flat angles P-C4'-P energy: -38.614
tors. eta vs tors. theta energy: -84.762
Dist. restrs. and SS energy: 7.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -974.527821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.527821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.471206 (E_RNA)
where:
Base-Base interactions energy: -710.064
where: short stacking energy: -284.837
Base-Backbone interact. energy: -2.253
local terms energy: -269.154884
where:
bonds (distance) C4'-P energy: -52.288
bonds (distance) P-C4' energy: -55.139
flat angles C4'-P-C4' energy: -48.718
flat angles P-C4'-P energy: -39.118
tors. eta vs tors. theta energy: -73.892
Dist. restrs. and SS energy: 6.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -1251.447603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.447603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.212046 (E_RNA)
where:
Base-Base interactions energy: -897.360
where: short stacking energy: -378.057
Base-Backbone interact. energy: -0.353
local terms energy: -354.498537
where:
bonds (distance) C4'-P energy: -61.001
bonds (distance) P-C4' energy: -59.804
flat angles C4'-P-C4' energy: -73.480
flat angles P-C4'-P energy: -54.821
tors. eta vs tors. theta energy: -105.393
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -1232.683897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.683897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.146447 (E_RNA)
where:
Base-Base interactions energy: -873.945
where: short stacking energy: -365.557
Base-Backbone interact. energy: -2.000
local terms energy: -357.201600
where:
bonds (distance) C4'-P energy: -67.227
bonds (distance) P-C4' energy: -65.003
flat angles C4'-P-C4' energy: -72.732
flat angles P-C4'-P energy: -45.789
tors. eta vs tors. theta energy: -106.451
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: 3
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -1176.238723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.238723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.006401 (E_RNA)
where:
Base-Base interactions energy: -843.036
where: short stacking energy: -348.440
Base-Backbone interact. energy: -0.197
local terms energy: -333.773374
where:
bonds (distance) C4'-P energy: -53.016
bonds (distance) P-C4' energy: -60.858
flat angles C4'-P-C4' energy: -64.270
flat angles P-C4'-P energy: -53.438
tors. eta vs tors. theta energy: -102.192
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: 4
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -1195.368887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.368887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.134774 (E_RNA)
where:
Base-Base interactions energy: -870.338
where: short stacking energy: -347.109
Base-Backbone interact. energy: -1.087
local terms energy: -324.709318
where:
bonds (distance) C4'-P energy: -59.197
bonds (distance) P-C4' energy: -47.969
flat angles C4'-P-C4' energy: -70.258
flat angles P-C4'-P energy: -45.414
tors. eta vs tors. theta energy: -101.871
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: 5
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -1117.451010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.451010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.652820 (E_RNA)
where:
Base-Base interactions energy: -793.438
where: short stacking energy: -325.286
Base-Backbone interact. energy: -1.939
local terms energy: -323.275981
where:
bonds (distance) C4'-P energy: -65.954
bonds (distance) P-C4' energy: -55.539
flat angles C4'-P-C4' energy: -68.561
flat angles P-C4'-P energy: -37.547
tors. eta vs tors. theta energy: -95.675
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: 6, replica: 8
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -1114.557170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.557170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.366541 (E_RNA)
where:
Base-Base interactions energy: -802.523
where: short stacking energy: -331.205
Base-Backbone interact. energy: -1.029
local terms energy: -313.814207
where:
bonds (distance) C4'-P energy: -56.567
bonds (distance) P-C4' energy: -57.139
flat angles C4'-P-C4' energy: -59.251
flat angles P-C4'-P energy: -47.436
tors. eta vs tors. theta energy: -93.421
Dist. restrs. and SS energy: 2.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -1079.059285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.059285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.158147 (E_RNA)
where:
Base-Base interactions energy: -781.575
where: short stacking energy: -345.173
Base-Backbone interact. energy: -1.838
local terms energy: -297.744982
where:
bonds (distance) C4'-P energy: -49.867
bonds (distance) P-C4' energy: -51.008
flat angles C4'-P-C4' energy: -58.189
flat angles P-C4'-P energy: -45.326
tors. eta vs tors. theta energy: -93.356
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -1021.558854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.558854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.190211 (E_RNA)
where:
Base-Base interactions energy: -759.736
where: short stacking energy: -289.902
Base-Backbone interact. energy: -1.202
local terms energy: -264.252475
where:
bonds (distance) C4'-P energy: -43.742
bonds (distance) P-C4' energy: -46.519
flat angles C4'-P-C4' energy: -63.349
flat angles P-C4'-P energy: -31.529
tors. eta vs tors. theta energy: -79.113
Dist. restrs. and SS energy: 3.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -988.977741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.977741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.700719 (E_RNA)
where:
Base-Base interactions energy: -721.265
where: short stacking energy: -298.398
Base-Backbone interact. energy: -3.390
local terms energy: -277.046087
where:
bonds (distance) C4'-P energy: -41.759
bonds (distance) P-C4' energy: -47.072
flat angles C4'-P-C4' energy: -57.314
flat angles P-C4'-P energy: -40.768
tors. eta vs tors. theta energy: -90.133
Dist. restrs. and SS energy: 12.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -923.116104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.116104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.612574 (E_RNA)
where:
Base-Base interactions energy: -657.941
where: short stacking energy: -260.662
Base-Backbone interact. energy: -1.019
local terms energy: -271.652060
where:
bonds (distance) C4'-P energy: -38.254
bonds (distance) P-C4' energy: -57.872
flat angles C4'-P-C4' energy: -61.974
flat angles P-C4'-P energy: -30.134
tors. eta vs tors. theta energy: -83.418
Dist. restrs. and SS energy: 7.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1261.745545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.745545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.272023 (E_RNA)
where:
Base-Base interactions energy: -898.964
where: short stacking energy: -389.732
Base-Backbone interact. energy: -0.359
local terms energy: -362.948439
where:
bonds (distance) C4'-P energy: -60.170
bonds (distance) P-C4' energy: -57.517
flat angles C4'-P-C4' energy: -75.138
flat angles P-C4'-P energy: -55.550
tors. eta vs tors. theta energy: -114.573
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: 6
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -1234.893479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.893479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.571860 (E_RNA)
where:
Base-Base interactions energy: -877.591
where: short stacking energy: -369.949
Base-Backbone interact. energy: -0.100
local terms energy: -357.880567
where:
bonds (distance) C4'-P energy: -64.397
bonds (distance) P-C4' energy: -66.527
flat angles C4'-P-C4' energy: -69.059
flat angles P-C4'-P energy: -48.959
tors. eta vs tors. theta energy: -108.938
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: 4
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -1219.291083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.291083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.016579 (E_RNA)
where:
Base-Base interactions energy: -879.369
where: short stacking energy: -355.576
Base-Backbone interact. energy: -1.413
local terms energy: -339.234085
where:
bonds (distance) C4'-P energy: -64.657
bonds (distance) P-C4' energy: -57.647
flat angles C4'-P-C4' energy: -72.994
flat angles P-C4'-P energy: -44.257
tors. eta vs tors. theta energy: -99.679
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: 3
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -1183.085067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.085067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.962073 (E_RNA)
where:
Base-Base interactions energy: -861.978
where: short stacking energy: -366.101
Base-Backbone interact. energy: -1.157
local terms energy: -320.827524
where:
bonds (distance) C4'-P energy: -48.267
bonds (distance) P-C4' energy: -57.574
flat angles C4'-P-C4' energy: -66.370
flat angles P-C4'-P energy: -46.107
tors. eta vs tors. theta energy: -102.510
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: 8
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -1129.156580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.156580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.996094 (E_RNA)
where:
Base-Base interactions energy: -817.254
where: short stacking energy: -331.094
Base-Backbone interact. energy: 0.265
local terms energy: -313.006169
where:
bonds (distance) C4'-P energy: -56.567
bonds (distance) P-C4' energy: -62.214
flat angles C4'-P-C4' energy: -60.285
flat angles P-C4'-P energy: -41.313
tors. eta vs tors. theta energy: -92.627
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: 6, replica: 5
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -1126.647139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.647139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.203674 (E_RNA)
where:
Base-Base interactions energy: -827.192
where: short stacking energy: -340.543
Base-Backbone interact. energy: -0.748
local terms energy: -299.263313
where:
bonds (distance) C4'-P energy: -44.692
bonds (distance) P-C4' energy: -53.461
flat angles C4'-P-C4' energy: -66.891
flat angles P-C4'-P energy: -44.205
tors. eta vs tors. theta energy: -90.014
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -1056.311146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.311146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.813793 (E_RNA)
where:
Base-Base interactions energy: -753.612
where: short stacking energy: -311.521
Base-Backbone interact. energy: -0.409
local terms energy: -304.793711
where:
bonds (distance) C4'-P energy: -51.560
bonds (distance) P-C4' energy: -45.344
flat angles C4'-P-C4' energy: -71.830
flat angles P-C4'-P energy: -41.889
tors. eta vs tors. theta energy: -94.171
Dist. restrs. and SS energy: 2.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -1084.276078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.276078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.215540 (E_RNA)
where:
Base-Base interactions energy: -778.514
where: short stacking energy: -320.888
Base-Backbone interact. energy: 4.196
local terms energy: -310.897498
where:
bonds (distance) C4'-P energy: -55.776
bonds (distance) P-C4' energy: -62.885
flat angles C4'-P-C4' energy: -58.234
flat angles P-C4'-P energy: -42.399
tors. eta vs tors. theta energy: -91.604
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: 9, replica: 10
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -998.682106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.682106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.179896 (E_RNA)
where:
Base-Base interactions energy: -725.679
where: short stacking energy: -299.430
Base-Backbone interact. energy: -1.525
local terms energy: -272.975249
where:
bonds (distance) C4'-P energy: -47.964
bonds (distance) P-C4' energy: -45.435
flat angles C4'-P-C4' energy: -60.331
flat angles P-C4'-P energy: -40.532
tors. eta vs tors. theta energy: -78.713
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -915.897217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.897217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.355422 (E_RNA)
where:
Base-Base interactions energy: -680.821
where: short stacking energy: -267.729
Base-Backbone interact. energy: 0.983
local terms energy: -243.517707
where:
bonds (distance) C4'-P energy: -52.261
bonds (distance) P-C4' energy: -40.316
flat angles C4'-P-C4' energy: -49.204
flat angles P-C4'-P energy: -32.776
tors. eta vs tors. theta energy: -68.960
Dist. restrs. and SS energy: 7.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -1247.914475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.914475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.610455 (E_RNA)
where:
Base-Base interactions energy: -882.714
where: short stacking energy: -387.892
Base-Backbone interact. energy: -0.003
local terms energy: -365.893019
where:
bonds (distance) C4'-P energy: -65.276
bonds (distance) P-C4' energy: -61.820
flat angles C4'-P-C4' energy: -71.805
flat angles P-C4'-P energy: -50.817
tors. eta vs tors. theta energy: -116.176
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -1253.882587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.882587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.011732 (E_RNA)
where:
Base-Base interactions energy: -908.921
where: short stacking energy: -367.655
Base-Backbone interact. energy: -1.276
local terms energy: -344.815000
where:
bonds (distance) C4'-P energy: -62.909
bonds (distance) P-C4' energy: -57.505
flat angles C4'-P-C4' energy: -75.750
flat angles P-C4'-P energy: -45.429
tors. eta vs tors. theta energy: -103.222
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: 3, replica: 6
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -1215.640871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.640871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.015905 (E_RNA)
where:
Base-Base interactions energy: -870.667
where: short stacking energy: -370.728
Base-Backbone interact. energy: -0.673
local terms energy: -344.676284
where:
bonds (distance) C4'-P energy: -61.605
bonds (distance) P-C4' energy: -52.351
flat angles C4'-P-C4' energy: -71.475
flat angles P-C4'-P energy: -49.590
tors. eta vs tors. theta energy: -109.655
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -1190.714118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.714118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.404168 (E_RNA)
where:
Base-Base interactions energy: -858.870
where: short stacking energy: -360.634
Base-Backbone interact. energy: -0.435
local terms energy: -333.099557
where:
bonds (distance) C4'-P energy: -61.799
bonds (distance) P-C4' energy: -54.620
flat angles C4'-P-C4' energy: -67.935
flat angles P-C4'-P energy: -47.235
tors. eta vs tors. theta energy: -101.512
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -1126.125705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.125705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.977980 (E_RNA)
where:
Base-Base interactions energy: -831.688
where: short stacking energy: -352.492
Base-Backbone interact. energy: -1.216
local terms energy: -297.074452
where:
bonds (distance) C4'-P energy: -40.653
bonds (distance) P-C4' energy: -46.683
flat angles C4'-P-C4' energy: -66.020
flat angles P-C4'-P energy: -45.546
tors. eta vs tors. theta energy: -98.172
Dist. restrs. and SS energy: 3.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -1129.188878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.188878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.124254 (E_RNA)
where:
Base-Base interactions energy: -819.734
where: short stacking energy: -352.102
Base-Backbone interact. energy: -1.408
local terms energy: -308.982533
where:
bonds (distance) C4'-P energy: -31.398
bonds (distance) P-C4' energy: -64.026
flat angles C4'-P-C4' energy: -66.301
flat angles P-C4'-P energy: -47.191
tors. eta vs tors. theta energy: -100.066
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: 1
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -1038.516929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.516929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.290717 (E_RNA)
where:
Base-Base interactions energy: -740.359
where: short stacking energy: -295.920
Base-Backbone interact. energy: 0.154
local terms energy: -300.084888
where:
bonds (distance) C4'-P energy: -58.061
bonds (distance) P-C4' energy: -50.282
flat angles C4'-P-C4' energy: -63.951
flat angles P-C4'-P energy: -42.028
tors. eta vs tors. theta energy: -85.763
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: 8, replica: 7
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -1079.235310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.235310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.568474 (E_RNA)
where:
Base-Base interactions energy: -785.268
where: short stacking energy: -328.732
Base-Backbone interact. energy: -0.871
local terms energy: -294.429796
where:
bonds (distance) C4'-P energy: -48.155
bonds (distance) P-C4' energy: -53.444
flat angles C4'-P-C4' energy: -65.671
flat angles P-C4'-P energy: -33.403
tors. eta vs tors. theta energy: -93.757
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: 9, replica: 10
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -1012.341737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.341737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.594276 (E_RNA)
where:
Base-Base interactions energy: -759.464
where: short stacking energy: -331.791
Base-Backbone interact. energy: 3.780
local terms energy: -265.910960
where:
bonds (distance) C4'-P energy: -46.521
bonds (distance) P-C4' energy: -32.010
flat angles C4'-P-C4' energy: -53.636
flat angles P-C4'-P energy: -42.363
tors. eta vs tors. theta energy: -91.381
Dist. restrs. and SS energy: 9.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -906.139068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.139068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.696048 (E_RNA)
where:
Base-Base interactions energy: -665.634
where: short stacking energy: -263.984
Base-Backbone interact. energy: -0.870
local terms energy: -248.192349
where:
bonds (distance) C4'-P energy: -41.174
bonds (distance) P-C4' energy: -43.752
flat angles C4'-P-C4' energy: -57.427
flat angles P-C4'-P energy: -37.818
tors. eta vs tors. theta energy: -68.022
Dist. restrs. and SS energy: 8.557 (S_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: 114
Temperature: 0.900000
Total energy: -1262.002736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.002736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.529342 (E_RNA)
where:
Base-Base interactions energy: -906.636
where: short stacking energy: -389.321
Base-Backbone interact. energy: -0.480
local terms energy: -355.414051
where:
bonds (distance) C4'-P energy: -62.987
bonds (distance) P-C4' energy: -68.714
flat angles C4'-P-C4' energy: -63.581
flat angles P-C4'-P energy: -48.127
tors. eta vs tors. theta energy: -112.006
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: 2, replica: 4
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -1254.195726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.195726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.449522 (E_RNA)
where:
Base-Base interactions energy: -906.721
where: short stacking energy: -368.891
Base-Backbone interact. energy: -0.166
local terms energy: -347.562126
where:
bonds (distance) C4'-P energy: -62.770
bonds (distance) P-C4' energy: -62.700
flat angles C4'-P-C4' energy: -67.383
flat angles P-C4'-P energy: -52.471
tors. eta vs tors. theta energy: -102.238
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -1230.047560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.047560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.241488 (E_RNA)
where:
Base-Base interactions energy: -896.379
where: short stacking energy: -378.164
Base-Backbone interact. energy: -0.038
local terms energy: -334.824321
where:
bonds (distance) C4'-P energy: -54.198
bonds (distance) P-C4' energy: -62.095
flat angles C4'-P-C4' energy: -61.970
flat angles P-C4'-P energy: -42.257
tors. eta vs tors. theta energy: -114.304
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: 4, replica: 3
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -1172.486407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.486407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.283452 (E_RNA)
where:
Base-Base interactions energy: -851.821
where: short stacking energy: -355.449
Base-Backbone interact. energy: -1.278
local terms energy: -320.183567
where:
bonds (distance) C4'-P energy: -56.281
bonds (distance) P-C4' energy: -55.585
flat angles C4'-P-C4' energy: -66.174
flat angles P-C4'-P energy: -41.184
tors. eta vs tors. theta energy: -100.959
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -1124.830666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.830666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.230957 (E_RNA)
where:
Base-Base interactions energy: -828.074
where: short stacking energy: -338.615
Base-Backbone interact. energy: 2.096
local terms energy: -304.252968
where:
bonds (distance) C4'-P energy: -38.790
bonds (distance) P-C4' energy: -52.018
flat angles C4'-P-C4' energy: -72.004
flat angles P-C4'-P energy: -46.491
tors. eta vs tors. theta energy: -94.950
Dist. restrs. and SS energy: 5.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -1112.323226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.323226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.192585 (E_RNA)
where:
Base-Base interactions energy: -788.455
where: short stacking energy: -330.664
Base-Backbone interact. energy: 2.336
local terms energy: -328.073623
where:
bonds (distance) C4'-P energy: -58.940
bonds (distance) P-C4' energy: -48.086
flat angles C4'-P-C4' energy: -73.592
flat angles P-C4'-P energy: -49.349
tors. eta vs tors. theta energy: -98.106
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: 7, replica: 1
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -1062.052156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.052156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.739465 (E_RNA)
where:
Base-Base interactions energy: -772.496
where: short stacking energy: -323.573
Base-Backbone interact. energy: -0.061
local terms energy: -293.182863
where:
bonds (distance) C4'-P energy: -52.127
bonds (distance) P-C4' energy: -54.461
flat angles C4'-P-C4' energy: -57.050
flat angles P-C4'-P energy: -41.141
tors. eta vs tors. theta energy: -88.403
Dist. restrs. and SS energy: 3.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -1075.126612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.126612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.824705 (E_RNA)
where:
Base-Base interactions energy: -786.486
where: short stacking energy: -328.727
Base-Backbone interact. energy: -0.097
local terms energy: -289.242224
where:
bonds (distance) C4'-P energy: -49.446
bonds (distance) P-C4' energy: -52.361
flat angles C4'-P-C4' energy: -58.773
flat angles P-C4'-P energy: -40.882
tors. eta vs tors. theta energy: -87.780
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: 10
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -1019.182594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.182594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.581014 (E_RNA)
where:
Base-Base interactions energy: -725.421
where: short stacking energy: -305.399
Base-Backbone interact. energy: -1.840
local terms energy: -298.319780
where:
bonds (distance) C4'-P energy: -53.824
bonds (distance) P-C4' energy: -52.263
flat angles C4'-P-C4' energy: -60.798
flat angles P-C4'-P energy: -43.187
tors. eta vs tors. theta energy: -88.248
Dist. restrs. and SS energy: 6.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -890.869475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.869475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.894709 (E_RNA)
where:
Base-Base interactions energy: -645.969
where: short stacking energy: -269.208
Base-Backbone interact. energy: -0.930
local terms energy: -253.995137
where:
bonds (distance) C4'-P energy: -36.695
bonds (distance) P-C4' energy: -41.158
flat angles C4'-P-C4' energy: -60.327
flat angles P-C4'-P energy: -40.811
tors. eta vs tors. theta energy: -75.005
Dist. restrs. and SS energy: 10.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1276.772663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.772663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.446980 (E_RNA)
where:
Base-Base interactions energy: -908.367
where: short stacking energy: -397.101
Base-Backbone interact. energy: -0.897
local terms energy: -368.183407
where:
bonds (distance) C4'-P energy: -62.028
bonds (distance) P-C4' energy: -68.183
flat angles C4'-P-C4' energy: -70.845
flat angles P-C4'-P energy: -49.730
tors. eta vs tors. theta energy: -117.397
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: 4
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -1235.075772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.075772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.615491 (E_RNA)
where:
Base-Base interactions energy: -901.166
where: short stacking energy: -358.167
Base-Backbone interact. energy: -1.421
local terms energy: -333.029039
where:
bonds (distance) C4'-P energy: -58.901
bonds (distance) P-C4' energy: -58.758
flat angles C4'-P-C4' energy: -70.839
flat angles P-C4'-P energy: -46.682
tors. eta vs tors. theta energy: -97.849
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: 6
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -1219.697454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.697454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.521319 (E_RNA)
where:
Base-Base interactions energy: -880.410
where: short stacking energy: -374.787
Base-Backbone interact. energy: -0.888
local terms energy: -339.223005
where:
bonds (distance) C4'-P energy: -56.826
bonds (distance) P-C4' energy: -56.032
flat angles C4'-P-C4' energy: -72.887
flat angles P-C4'-P energy: -45.932
tors. eta vs tors. theta energy: -107.547
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -1182.285904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.285904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.157715 (E_RNA)
where:
Base-Base interactions energy: -847.919
where: short stacking energy: -347.481
Base-Backbone interact. energy: 0.121
local terms energy: -335.358926
where:
bonds (distance) C4'-P energy: -61.379
bonds (distance) P-C4' energy: -67.277
flat angles C4'-P-C4' energy: -62.246
flat angles P-C4'-P energy: -42.949
tors. eta vs tors. theta energy: -101.508
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: 5, replica: 8
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -1165.805345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.805345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.673397 (E_RNA)
where:
Base-Base interactions energy: -854.153
where: short stacking energy: -349.235
Base-Backbone interact. energy: -1.413
local terms energy: -311.107742
where:
bonds (distance) C4'-P energy: -43.150
bonds (distance) P-C4' energy: -51.370
flat angles C4'-P-C4' energy: -69.423
flat angles P-C4'-P energy: -48.670
tors. eta vs tors. theta energy: -98.495
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: 5
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -1115.693477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.693477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.349791 (E_RNA)
where:
Base-Base interactions energy: -809.950
where: short stacking energy: -342.575
Base-Backbone interact. energy: -0.574
local terms energy: -306.826152
where:
bonds (distance) C4'-P energy: -59.938
bonds (distance) P-C4' energy: -51.362
flat angles C4'-P-C4' energy: -63.637
flat angles P-C4'-P energy: -42.397
tors. eta vs tors. theta energy: -89.491
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -1051.757543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.757543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.930427 (E_RNA)
where:
Base-Base interactions energy: -764.526
where: short stacking energy: -306.750
Base-Backbone interact. energy: -1.307
local terms energy: -288.097219
where:
bonds (distance) C4'-P energy: -46.215
bonds (distance) P-C4' energy: -57.338
flat angles C4'-P-C4' energy: -61.604
flat angles P-C4'-P energy: -37.967
tors. eta vs tors. theta energy: -84.973
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -1032.087737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.087737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.076460 (E_RNA)
where:
Base-Base interactions energy: -754.262
where: short stacking energy: -320.175
Base-Backbone interact. energy: -2.734
local terms energy: -277.080171
where:
bonds (distance) C4'-P energy: -58.826
bonds (distance) P-C4' energy: -45.137
flat angles C4'-P-C4' energy: -59.324
flat angles P-C4'-P energy: -35.289
tors. eta vs tors. theta energy: -78.504
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -1025.469920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.469920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.719847 (E_RNA)
where:
Base-Base interactions energy: -755.924
where: short stacking energy: -304.099
Base-Backbone interact. energy: 4.361
local terms energy: -280.156025
where:
bonds (distance) C4'-P energy: -56.161
bonds (distance) P-C4' energy: -40.423
flat angles C4'-P-C4' energy: -59.143
flat angles P-C4'-P energy: -33.435
tors. eta vs tors. theta energy: -90.994
Dist. restrs. and SS energy: 6.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -940.362595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.362595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.144410 (E_RNA)
where:
Base-Base interactions energy: -687.221
where: short stacking energy: -278.501
Base-Backbone interact. energy: 0.003
local terms energy: -261.926426
where:
bonds (distance) C4'-P energy: -42.276
bonds (distance) P-C4' energy: -36.369
flat angles C4'-P-C4' energy: -66.835
flat angles P-C4'-P energy: -39.574
tors. eta vs tors. theta energy: -76.871
Dist. restrs. and SS energy: 8.782 (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: 4
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -1268.809945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.809945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.358366 (E_RNA)
where:
Base-Base interactions energy: -923.498
where: short stacking energy: -373.210
Base-Backbone interact. energy: -2.855
local terms energy: -343.005127
where:
bonds (distance) C4'-P energy: -65.026
bonds (distance) P-C4' energy: -58.599
flat angles C4'-P-C4' energy: -67.262
flat angles P-C4'-P energy: -48.363
tors. eta vs tors. theta energy: -103.756
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -1237.878689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.878689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.818789 (E_RNA)
where:
Base-Base interactions energy: -878.221
where: short stacking energy: -378.280
Base-Backbone interact. energy: -0.600
local terms energy: -359.997863
where:
bonds (distance) C4'-P energy: -62.069
bonds (distance) P-C4' energy: -60.013
flat angles C4'-P-C4' energy: -74.851
flat angles P-C4'-P energy: -51.675
tors. eta vs tors. theta energy: -111.389
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -1231.237359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.237359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.033592 (E_RNA)
where:
Base-Base interactions energy: -886.214
where: short stacking energy: -379.219
Base-Backbone interact. energy: -2.121
local terms energy: -343.698785
where:
bonds (distance) C4'-P energy: -50.216
bonds (distance) P-C4' energy: -60.505
flat angles C4'-P-C4' energy: -70.750
flat angles P-C4'-P energy: -48.346
tors. eta vs tors. theta energy: -113.881
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: 4, replica: 3
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -1190.020084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.020084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.655255 (E_RNA)
where:
Base-Base interactions energy: -853.196
where: short stacking energy: -357.377
Base-Backbone interact. energy: -0.496
local terms energy: -336.963157
where:
bonds (distance) C4'-P energy: -57.446
bonds (distance) P-C4' energy: -58.199
flat angles C4'-P-C4' energy: -69.879
flat angles P-C4'-P energy: -47.152
tors. eta vs tors. theta energy: -104.287
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: 5
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -1115.401670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.401670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.212481 (E_RNA)
where:
Base-Base interactions energy: -801.777
where: short stacking energy: -341.393
Base-Backbone interact. energy: 1.260
local terms energy: -315.696082
where:
bonds (distance) C4'-P energy: -64.506
bonds (distance) P-C4' energy: -53.182
flat angles C4'-P-C4' energy: -62.726
flat angles P-C4'-P energy: -38.853
tors. eta vs tors. theta energy: -96.429
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -1127.571609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.571609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.226734 (E_RNA)
where:
Base-Base interactions energy: -827.554
where: short stacking energy: -341.885
Base-Backbone interact. energy: 1.421
local terms energy: -303.093447
where:
bonds (distance) C4'-P energy: -47.432
bonds (distance) P-C4' energy: -55.683
flat angles C4'-P-C4' energy: -66.014
flat angles P-C4'-P energy: -36.639
tors. eta vs tors. theta energy: -97.326
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: 7
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -1075.345491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.345491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.779392 (E_RNA)
where:
Base-Base interactions energy: -788.776
where: short stacking energy: -323.931
Base-Backbone interact. energy: 1.231
local terms energy: -288.234392
where:
bonds (distance) C4'-P energy: -46.826
bonds (distance) P-C4' energy: -54.797
flat angles C4'-P-C4' energy: -61.886
flat angles P-C4'-P energy: -36.528
tors. eta vs tors. theta energy: -88.198
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: 1
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -1036.059380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.059380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.050492 (E_RNA)
where:
Base-Base interactions energy: -745.166
where: short stacking energy: -313.624
Base-Backbone interact. energy: -0.706
local terms energy: -296.178204
where:
bonds (distance) C4'-P energy: -40.471
bonds (distance) P-C4' energy: -60.155
flat angles C4'-P-C4' energy: -65.023
flat angles P-C4'-P energy: -42.877
tors. eta vs tors. theta energy: -87.653
Dist. restrs. and SS energy: 5.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -1022.785624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.785624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.643668 (E_RNA)
where:
Base-Base interactions energy: -742.972
where: short stacking energy: -323.171
Base-Backbone interact. energy: 3.289
local terms energy: -289.961389
where:
bonds (distance) C4'-P energy: -46.941
bonds (distance) P-C4' energy: -48.878
flat angles C4'-P-C4' energy: -58.807
flat angles P-C4'-P energy: -41.596
tors. eta vs tors. theta energy: -93.741
Dist. restrs. and SS energy: 6.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -920.227286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.227286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.576620 (E_RNA)
where:
Base-Base interactions energy: -665.191
where: short stacking energy: -269.016
Base-Backbone interact. energy: -0.106
local terms energy: -261.279701
where:
bonds (distance) C4'-P energy: -54.439
bonds (distance) P-C4' energy: -47.598
flat angles C4'-P-C4' energy: -53.450
flat angles P-C4'-P energy: -31.349
tors. eta vs tors. theta energy: -74.444
Dist. restrs. and SS energy: 6.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1251.605526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.605526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.845830 (E_RNA)
where:
Base-Base interactions energy: -893.676
where: short stacking energy: -361.259
Base-Backbone interact. energy: -1.842
local terms energy: -356.328101
where:
bonds (distance) C4'-P energy: -61.593
bonds (distance) P-C4' energy: -68.446
flat angles C4'-P-C4' energy: -75.552
flat angles P-C4'-P energy: -46.362
tors. eta vs tors. theta energy: -104.376
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: 117
Temperature: 0.950000
Total energy: -1230.886809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.886809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.974264 (E_RNA)
where:
Base-Base interactions energy: -873.781
where: short stacking energy: -374.104
Base-Backbone interact. energy: -0.758
local terms energy: -357.435135
where:
bonds (distance) C4'-P energy: -63.029
bonds (distance) P-C4' energy: -65.483
flat angles C4'-P-C4' energy: -74.147
flat angles P-C4'-P energy: -44.701
tors. eta vs tors. theta energy: -110.075
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: 6
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -1225.299926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.299926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.208737 (E_RNA)
where:
Base-Base interactions energy: -867.873
where: short stacking energy: -365.244
Base-Backbone interact. energy: -0.439
local terms energy: -357.896942
where:
bonds (distance) C4'-P energy: -60.462
bonds (distance) P-C4' energy: -61.232
flat angles C4'-P-C4' energy: -66.828
flat angles P-C4'-P energy: -56.760
tors. eta vs tors. theta energy: -112.616
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: 4, replica: 3
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -1180.914766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.914766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.395437 (E_RNA)
where:
Base-Base interactions energy: -843.345
where: short stacking energy: -351.126
Base-Backbone interact. energy: -1.372
local terms energy: -336.678663
where:
bonds (distance) C4'-P energy: -54.386
bonds (distance) P-C4' energy: -54.280
flat angles C4'-P-C4' energy: -73.069
flat angles P-C4'-P energy: -48.935
tors. eta vs tors. theta energy: -106.009
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -1112.821657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.821657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.558206 (E_RNA)
where:
Base-Base interactions energy: -786.608
where: short stacking energy: -325.295
Base-Backbone interact. energy: -0.367
local terms energy: -326.583151
where:
bonds (distance) C4'-P energy: -52.657
bonds (distance) P-C4' energy: -62.058
flat angles C4'-P-C4' energy: -71.723
flat angles P-C4'-P energy: -48.462
tors. eta vs tors. theta energy: -91.683
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: 8
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -1109.309229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.309229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.239569 (E_RNA)
where:
Base-Base interactions energy: -807.905
where: short stacking energy: -342.514
Base-Backbone interact. energy: -1.082
local terms energy: -302.252655
where:
bonds (distance) C4'-P energy: -45.966
bonds (distance) P-C4' energy: -59.731
flat angles C4'-P-C4' energy: -62.232
flat angles P-C4'-P energy: -35.657
tors. eta vs tors. theta energy: -98.668
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -1098.302402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.302402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.622277 (E_RNA)
where:
Base-Base interactions energy: -797.620
where: short stacking energy: -337.700
Base-Backbone interact. energy: -1.880
local terms energy: -300.121370
where:
bonds (distance) C4'-P energy: -44.522
bonds (distance) P-C4' energy: -50.788
flat angles C4'-P-C4' energy: -59.269
flat angles P-C4'-P energy: -48.699
tors. eta vs tors. theta energy: -96.844
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: 8, replica: 10
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -1066.768361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.768361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.522307 (E_RNA)
where:
Base-Base interactions energy: -773.877
where: short stacking energy: -317.436
Base-Backbone interact. energy: -1.064
local terms energy: -292.581168
where:
bonds (distance) C4'-P energy: -42.063
bonds (distance) P-C4' energy: -55.513
flat angles C4'-P-C4' energy: -61.161
flat angles P-C4'-P energy: -42.970
tors. eta vs tors. theta energy: -90.874
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -1016.125169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.125169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.805786 (E_RNA)
where:
Base-Base interactions energy: -744.451
where: short stacking energy: -281.583
Base-Backbone interact. energy: -1.262
local terms energy: -275.092776
where:
bonds (distance) C4'-P energy: -40.810
bonds (distance) P-C4' energy: -51.738
flat angles C4'-P-C4' energy: -56.402
flat angles P-C4'-P energy: -45.172
tors. eta vs tors. theta energy: -80.971
Dist. restrs. and SS energy: 4.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -912.032428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.032428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.308512 (E_RNA)
where:
Base-Base interactions energy: -673.024
where: short stacking energy: -265.493
Base-Backbone interact. energy: -0.918
local terms energy: -248.366785
where:
bonds (distance) C4'-P energy: -38.964
bonds (distance) P-C4' energy: -48.858
flat angles C4'-P-C4' energy: -60.569
flat angles P-C4'-P energy: -26.903
tors. eta vs tors. theta energy: -73.073
Dist. restrs. and SS energy: 10.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1256.530915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.530915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.506581 (E_RNA)
where:
Base-Base interactions energy: -916.024
where: short stacking energy: -371.148
Base-Backbone interact. energy: -2.017
local terms energy: -339.465394
where:
bonds (distance) C4'-P energy: -54.030
bonds (distance) P-C4' energy: -58.705
flat angles C4'-P-C4' energy: -71.698
flat angles P-C4'-P energy: -49.215
tors. eta vs tors. theta energy: -105.817
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -1229.121586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.121586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.378592 (E_RNA)
where:
Base-Base interactions energy: -882.966
where: short stacking energy: -368.237
Base-Backbone interact. energy: -0.556
local terms energy: -345.857267
where:
bonds (distance) C4'-P energy: -59.337
bonds (distance) P-C4' energy: -53.850
flat angles C4'-P-C4' energy: -73.587
flat angles P-C4'-P energy: -49.017
tors. eta vs tors. theta energy: -110.067
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: 6
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -1219.846161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.846161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.248492 (E_RNA)
where:
Base-Base interactions energy: -879.832
where: short stacking energy: -381.166
Base-Backbone interact. energy: -0.861
local terms energy: -339.555114
where:
bonds (distance) C4'-P energy: -51.466
bonds (distance) P-C4' energy: -51.329
flat angles C4'-P-C4' energy: -76.327
flat angles P-C4'-P energy: -49.156
tors. eta vs tors. theta energy: -111.277
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: 3
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -1182.545639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.545639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.418601 (E_RNA)
where:
Base-Base interactions energy: -858.580
where: short stacking energy: -366.284
Base-Backbone interact. energy: -1.882
local terms energy: -322.957081
where:
bonds (distance) C4'-P energy: -51.921
bonds (distance) P-C4' energy: -54.280
flat angles C4'-P-C4' energy: -70.815
flat angles P-C4'-P energy: -47.123
tors. eta vs tors. theta energy: -98.819
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: 5, replica: 5
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -1136.406926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.406926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.319101 (E_RNA)
where:
Base-Base interactions energy: -809.616
where: short stacking energy: -334.743
Base-Backbone interact. energy: 2.459
local terms energy: -330.162418
where:
bonds (distance) C4'-P energy: -63.871
bonds (distance) P-C4' energy: -57.782
flat angles C4'-P-C4' energy: -70.504
flat angles P-C4'-P energy: -48.201
tors. eta vs tors. theta energy: -89.804
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: 8
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -1141.959831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.959831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.070920 (E_RNA)
where:
Base-Base interactions energy: -826.437
where: short stacking energy: -341.787
Base-Backbone interact. energy: 1.818
local terms energy: -318.452396
where:
bonds (distance) C4'-P energy: -59.179
bonds (distance) P-C4' energy: -58.352
flat angles C4'-P-C4' energy: -65.775
flat angles P-C4'-P energy: -42.176
tors. eta vs tors. theta energy: -92.970
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: 10
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -1093.149751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.149751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.313989 (E_RNA)
where:
Base-Base interactions energy: -800.689
where: short stacking energy: -334.710
Base-Backbone interact. energy: 0.376
local terms energy: -294.001133
where:
bonds (distance) C4'-P energy: -50.741
bonds (distance) P-C4' energy: -48.435
flat angles C4'-P-C4' energy: -62.523
flat angles P-C4'-P energy: -43.225
tors. eta vs tors. theta energy: -89.077
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: 7
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -1081.855108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.855108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.556149 (E_RNA)
where:
Base-Base interactions energy: -791.731
where: short stacking energy: -332.552
Base-Backbone interact. energy: -0.806
local terms energy: -291.018779
where:
bonds (distance) C4'-P energy: -47.632
bonds (distance) P-C4' energy: -52.172
flat angles C4'-P-C4' energy: -62.928
flat angles P-C4'-P energy: -39.285
tors. eta vs tors. theta energy: -89.001
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -939.100179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.100179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.158691 (E_RNA)
where:
Base-Base interactions energy: -666.278
where: short stacking energy: -267.703
Base-Backbone interact. energy: -1.051
local terms energy: -285.829083
where:
bonds (distance) C4'-P energy: -54.291
bonds (distance) P-C4' energy: -57.523
flat angles C4'-P-C4' energy: -49.772
flat angles P-C4'-P energy: -45.631
tors. eta vs tors. theta energy: -78.612
Dist. restrs. and SS energy: 14.059 (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: 1
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -1006.050797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.050797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.240092 (E_RNA)
where:
Base-Base interactions energy: -726.885
where: short stacking energy: -299.635
Base-Backbone interact. energy: -0.335
local terms energy: -281.020583
where:
bonds (distance) C4'-P energy: -50.794
bonds (distance) P-C4' energy: -42.085
flat angles C4'-P-C4' energy: -59.440
flat angles P-C4'-P energy: -42.870
tors. eta vs tors. theta energy: -85.832
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1255.994178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.994178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.686023 (E_RNA)
where:
Base-Base interactions energy: -907.439
where: short stacking energy: -360.569
Base-Backbone interact. energy: 1.017
local terms energy: -350.264536
where:
bonds (distance) C4'-P energy: -55.695
bonds (distance) P-C4' energy: -62.631
flat angles C4'-P-C4' energy: -71.412
flat angles P-C4'-P energy: -52.158
tors. eta vs tors. theta energy: -108.368
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -1240.279379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.279379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.701706 (E_RNA)
where:
Base-Base interactions energy: -882.746
where: short stacking energy: -381.527
Base-Backbone interact. energy: -0.097
local terms energy: -358.858035
where:
bonds (distance) C4'-P energy: -62.684
bonds (distance) P-C4' energy: -58.429
flat angles C4'-P-C4' energy: -71.598
flat angles P-C4'-P energy: -50.811
tors. eta vs tors. theta energy: -115.336
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -1202.253052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.253052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.501238 (E_RNA)
where:
Base-Base interactions energy: -860.904
where: short stacking energy: -353.141
Base-Backbone interact. energy: -2.073
local terms energy: -340.524104
where:
bonds (distance) C4'-P energy: -49.453
bonds (distance) P-C4' energy: -65.335
flat angles C4'-P-C4' energy: -74.474
flat angles P-C4'-P energy: -43.951
tors. eta vs tors. theta energy: -107.311
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -1155.885802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.885802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.839115 (E_RNA)
where:
Base-Base interactions energy: -833.286
where: short stacking energy: -349.363
Base-Backbone interact. energy: 2.856
local terms energy: -326.408504
where:
bonds (distance) C4'-P energy: -47.227
bonds (distance) P-C4' energy: -53.849
flat angles C4'-P-C4' energy: -72.505
flat angles P-C4'-P energy: -52.967
tors. eta vs tors. theta energy: -99.861
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -1124.456700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.456700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.869273 (E_RNA)
where:
Base-Base interactions energy: -811.136
where: short stacking energy: -328.414
Base-Backbone interact. energy: -1.665
local terms energy: -312.068491
where:
bonds (distance) C4'-P energy: -48.963
bonds (distance) P-C4' energy: -55.846
flat angles C4'-P-C4' energy: -61.649
flat angles P-C4'-P energy: -45.666
tors. eta vs tors. theta energy: -99.944
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: 6, replica: 10
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -1104.751726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.751726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.643384 (E_RNA)
where:
Base-Base interactions energy: -808.134
where: short stacking energy: -342.013
Base-Backbone interact. energy: 0.328
local terms energy: -303.836845
where:
bonds (distance) C4'-P energy: -58.044
bonds (distance) P-C4' energy: -54.717
flat angles C4'-P-C4' energy: -53.905
flat angles P-C4'-P energy: -42.080
tors. eta vs tors. theta energy: -95.091
Dist. restrs. and SS energy: 6.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -1093.372741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.372741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.420202 (E_RNA)
where:
Base-Base interactions energy: -791.922
where: short stacking energy: -345.784
Base-Backbone interact. energy: -2.286
local terms energy: -301.212544
where:
bonds (distance) C4'-P energy: -54.051
bonds (distance) P-C4' energy: -49.145
flat angles C4'-P-C4' energy: -62.741
flat angles P-C4'-P energy: -41.187
tors. eta vs tors. theta energy: -94.089
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -1075.702002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.702002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.532590 (E_RNA)
where:
Base-Base interactions energy: -789.996
where: short stacking energy: -328.680
Base-Backbone interact. energy: -1.543
local terms energy: -284.993946
where:
bonds (distance) C4'-P energy: -38.676
bonds (distance) P-C4' energy: -52.603
flat angles C4'-P-C4' energy: -65.345
flat angles P-C4'-P energy: -41.483
tors. eta vs tors. theta energy: -86.887
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: 9, replica: 9
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -916.910573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.910573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.335098 (E_RNA)
where:
Base-Base interactions energy: -671.971
where: short stacking energy: -268.978
Base-Backbone interact. energy: -2.112
local terms energy: -251.252559
where:
bonds (distance) C4'-P energy: -56.431
bonds (distance) P-C4' energy: -49.668
flat angles C4'-P-C4' energy: -48.350
flat angles P-C4'-P energy: -37.864
tors. eta vs tors. theta energy: -58.941
Dist. restrs. and SS energy: 8.425 (S_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: 119
Temperature: 1.350000
Total energy: -953.975329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.975329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.216271 (E_RNA)
where:
Base-Base interactions energy: -700.305
where: short stacking energy: -265.686
Base-Backbone interact. energy: -1.027
local terms energy: -256.884283
where:
bonds (distance) C4'-P energy: -43.486
bonds (distance) P-C4' energy: -50.548
flat angles C4'-P-C4' energy: -58.438
flat angles P-C4'-P energy: -33.626
tors. eta vs tors. theta energy: -70.786
Dist. restrs. and SS energy: 4.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1268.419464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.419464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.774035 (E_RNA)
where:
Base-Base interactions energy: -920.558
where: short stacking energy: -366.455
Base-Backbone interact. energy: -2.255
local terms energy: -345.961003
where:
bonds (distance) C4'-P energy: -62.347
bonds (distance) P-C4' energy: -61.423
flat angles C4'-P-C4' energy: -67.349
flat angles P-C4'-P energy: -52.480
tors. eta vs tors. theta energy: -102.361
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -1235.056879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.056879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.694183 (E_RNA)
where:
Base-Base interactions energy: -875.571
where: short stacking energy: -374.147
Base-Backbone interact. energy: -0.177
local terms energy: -359.945498
where:
bonds (distance) C4'-P energy: -53.682
bonds (distance) P-C4' energy: -65.000
flat angles C4'-P-C4' energy: -76.012
flat angles P-C4'-P energy: -53.437
tors. eta vs tors. theta energy: -111.814
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: 3, replica: 2
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -1217.745443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.745443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.456665 (E_RNA)
where:
Base-Base interactions energy: -879.052
where: short stacking energy: -369.800
Base-Backbone interact. energy: -0.567
local terms energy: -338.838382
where:
bonds (distance) C4'-P energy: -57.261
bonds (distance) P-C4' energy: -56.370
flat angles C4'-P-C4' energy: -71.841
flat angles P-C4'-P energy: -47.678
tors. eta vs tors. theta energy: -105.689
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: 4, replica: 5
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -1165.986605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.986605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.676159 (E_RNA)
where:
Base-Base interactions energy: -839.274
where: short stacking energy: -341.584
Base-Backbone interact. energy: -3.362
local terms energy: -325.040039
where:
bonds (distance) C4'-P energy: -48.539
bonds (distance) P-C4' energy: -56.121
flat angles C4'-P-C4' energy: -69.240
flat angles P-C4'-P energy: -50.721
tors. eta vs tors. theta energy: -100.420
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -1131.089994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.089994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.124752 (E_RNA)
where:
Base-Base interactions energy: -822.632
where: short stacking energy: -353.837
Base-Backbone interact. energy: -0.588
local terms energy: -313.904496
where:
bonds (distance) C4'-P energy: -43.797
bonds (distance) P-C4' energy: -52.494
flat angles C4'-P-C4' energy: -67.948
flat angles P-C4'-P energy: -51.781
tors. eta vs tors. theta energy: -97.885
Dist. restrs. and SS energy: 6.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -1117.079077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.079077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.747992 (E_RNA)
where:
Base-Base interactions energy: -817.904
where: short stacking energy: -317.607
Base-Backbone interact. energy: -1.577
local terms energy: -298.266825
where:
bonds (distance) C4'-P energy: -39.983
bonds (distance) P-C4' energy: -62.492
flat angles C4'-P-C4' energy: -67.255
flat angles P-C4'-P energy: -38.126
tors. eta vs tors. theta energy: -90.411
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: 7
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -1099.209552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.209552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.223174 (E_RNA)
where:
Base-Base interactions energy: -787.957
where: short stacking energy: -329.008
Base-Backbone interact. energy: -2.227
local terms energy: -310.039151
where:
bonds (distance) C4'-P energy: -56.250
bonds (distance) P-C4' energy: -50.372
flat angles C4'-P-C4' energy: -62.341
flat angles P-C4'-P energy: -45.449
tors. eta vs tors. theta energy: -95.628
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -1064.159939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.159939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.071894 (E_RNA)
where:
Base-Base interactions energy: -777.534
where: short stacking energy: -322.468
Base-Backbone interact. energy: -0.120
local terms energy: -287.417788
where:
bonds (distance) C4'-P energy: -51.835
bonds (distance) P-C4' energy: -36.561
flat angles C4'-P-C4' energy: -61.669
flat angles P-C4'-P energy: -45.020
tors. eta vs tors. theta energy: -92.333
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: 9, replica: 1
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -1001.370232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.370232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.485111 (E_RNA)
where:
Base-Base interactions energy: -727.373
where: short stacking energy: -295.026
Base-Backbone interact. energy: 0.778
local terms energy: -277.889567
where:
bonds (distance) C4'-P energy: -49.857
bonds (distance) P-C4' energy: -58.742
flat angles C4'-P-C4' energy: -59.007
flat angles P-C4'-P energy: -35.414
tors. eta vs tors. theta energy: -74.870
Dist. restrs. and SS energy: 3.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -915.901256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.901256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.540399 (E_RNA)
where:
Base-Base interactions energy: -680.684
where: short stacking energy: -259.375
Base-Backbone interact. energy: -1.423
local terms energy: -238.433134
where:
bonds (distance) C4'-P energy: -45.745
bonds (distance) P-C4' energy: -57.450
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -38.201
tors. eta vs tors. theta energy: -65.916
Dist. restrs. and SS energy: 4.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1265.233323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.233323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.837525 (E_RNA)
where:
Base-Base interactions energy: -917.214
where: short stacking energy: -371.201
Base-Backbone interact. energy: -1.749
local terms energy: -346.875284
where:
bonds (distance) C4'-P energy: -58.806
bonds (distance) P-C4' energy: -54.681
flat angles C4'-P-C4' energy: -76.291
flat angles P-C4'-P energy: -56.196
tors. eta vs tors. theta energy: -100.901
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: 2
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1241.621740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.621740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.832986 (E_RNA)
where:
Base-Base interactions energy: -897.747
where: short stacking energy: -387.819
Base-Backbone interact. energy: -0.292
local terms energy: -344.794176
where:
bonds (distance) C4'-P energy: -58.595
bonds (distance) P-C4' energy: -57.608
flat angles C4'-P-C4' energy: -69.803
flat angles P-C4'-P energy: -45.251
tors. eta vs tors. theta energy: -113.537
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -1224.166774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.166774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.837496 (E_RNA)
where:
Base-Base interactions energy: -880.898
where: short stacking energy: -381.467
Base-Backbone interact. energy: -1.194
local terms energy: -342.745625
where:
bonds (distance) C4'-P energy: -60.746
bonds (distance) P-C4' energy: -55.869
flat angles C4'-P-C4' energy: -69.451
flat angles P-C4'-P energy: -45.074
tors. eta vs tors. theta energy: -111.605
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: 5
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -1143.074185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.074185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.796697 (E_RNA)
where:
Base-Base interactions energy: -825.040
where: short stacking energy: -342.405
Base-Backbone interact. energy: -2.516
local terms energy: -316.241019
where:
bonds (distance) C4'-P energy: -56.381
bonds (distance) P-C4' energy: -56.399
flat angles C4'-P-C4' energy: -69.060
flat angles P-C4'-P energy: -40.573
tors. eta vs tors. theta energy: -93.829
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: 5, replica: 10
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -1150.970084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.970084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.110655 (E_RNA)
where:
Base-Base interactions energy: -822.555
where: short stacking energy: -354.230
Base-Backbone interact. energy: -1.442
local terms energy: -335.113485
where:
bonds (distance) C4'-P energy: -58.983
bonds (distance) P-C4' energy: -55.454
flat angles C4'-P-C4' energy: -70.944
flat angles P-C4'-P energy: -45.817
tors. eta vs tors. theta energy: -103.916
Dist. restrs. and SS energy: 8.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -1112.100137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.100137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.360131 (E_RNA)
where:
Base-Base interactions energy: -797.332
where: short stacking energy: -340.537
Base-Backbone interact. energy: -1.427
local terms energy: -315.601056
where:
bonds (distance) C4'-P energy: -51.319
bonds (distance) P-C4' energy: -51.634
flat angles C4'-P-C4' energy: -71.000
flat angles P-C4'-P energy: -42.950
tors. eta vs tors. theta energy: -98.698
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: 121
Temperature: 1.200000
Total energy: -1091.924045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.924045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.278671 (E_RNA)
where:
Base-Base interactions energy: -801.588
where: short stacking energy: -335.766
Base-Backbone interact. energy: -0.571
local terms energy: -291.119261
where:
bonds (distance) C4'-P energy: -44.585
bonds (distance) P-C4' energy: -42.948
flat angles C4'-P-C4' energy: -60.825
flat angles P-C4'-P energy: -39.044
tors. eta vs tors. theta energy: -103.717
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: 8, replica: 8
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -1058.050451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.050451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.340986 (E_RNA)
where:
Base-Base interactions energy: -768.700
where: short stacking energy: -310.634
Base-Backbone interact. energy: 1.072
local terms energy: -291.712632
where:
bonds (distance) C4'-P energy: -34.550
bonds (distance) P-C4' energy: -51.622
flat angles C4'-P-C4' energy: -68.362
flat angles P-C4'-P energy: -43.344
tors. eta vs tors. theta energy: -93.835
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: 9, replica: 1
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -977.592603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.592603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.472899 (E_RNA)
where:
Base-Base interactions energy: -707.015
where: short stacking energy: -275.415
Base-Backbone interact. energy: -1.152
local terms energy: -275.305599
where:
bonds (distance) C4'-P energy: -52.096
bonds (distance) P-C4' energy: -49.070
flat angles C4'-P-C4' energy: -59.638
flat angles P-C4'-P energy: -39.771
tors. eta vs tors. theta energy: -74.730
Dist. restrs. and SS energy: 5.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -942.234829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.234829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.246878 (E_RNA)
where:
Base-Base interactions energy: -690.766
where: short stacking energy: -291.239
Base-Backbone interact. energy: 1.303
local terms energy: -266.783121
where:
bonds (distance) C4'-P energy: -43.642
bonds (distance) P-C4' energy: -41.024
flat angles C4'-P-C4' energy: -62.161
flat angles P-C4'-P energy: -39.428
tors. eta vs tors. theta energy: -80.527
Dist. restrs. and SS energy: 14.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1269.517837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.517837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.890713 (E_RNA)
where:
Base-Base interactions energy: -896.454
where: short stacking energy: -380.259
Base-Backbone interact. energy: -0.693
local terms energy: -372.744438
where:
bonds (distance) C4'-P energy: -61.898
bonds (distance) P-C4' energy: -67.058
flat angles C4'-P-C4' energy: -75.026
flat angles P-C4'-P energy: -53.869
tors. eta vs tors. theta energy: -114.893
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -1238.948801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.948801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.600604 (E_RNA)
where:
Base-Base interactions energy: -889.851
where: short stacking energy: -363.750
Base-Backbone interact. energy: -0.812
local terms energy: -348.937643
where:
bonds (distance) C4'-P energy: -58.824
bonds (distance) P-C4' energy: -62.334
flat angles C4'-P-C4' energy: -73.163
flat angles P-C4'-P energy: -51.328
tors. eta vs tors. theta energy: -103.288
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -1208.481988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.481988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.223261 (E_RNA)
where:
Base-Base interactions energy: -859.588
where: short stacking energy: -359.578
Base-Backbone interact. energy: -2.602
local terms energy: -350.033202
where:
bonds (distance) C4'-P energy: -52.372
bonds (distance) P-C4' energy: -63.455
flat angles C4'-P-C4' energy: -67.477
flat angles P-C4'-P energy: -55.359
tors. eta vs tors. theta energy: -111.370
Dist. restrs. and SS energy: 3.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -1148.451830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.451830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.836986 (E_RNA)
where:
Base-Base interactions energy: -816.830
where: short stacking energy: -348.959
Base-Backbone interact. energy: -1.538
local terms energy: -330.469440
where:
bonds (distance) C4'-P energy: -57.811
bonds (distance) P-C4' energy: -63.851
flat angles C4'-P-C4' energy: -71.509
flat angles P-C4'-P energy: -46.055
tors. eta vs tors. theta energy: -91.244
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -1139.969249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.969249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.578323 (E_RNA)
where:
Base-Base interactions energy: -812.391
where: short stacking energy: -340.293
Base-Backbone interact. energy: 4.854
local terms energy: -333.040910
where:
bonds (distance) C4'-P energy: -54.796
bonds (distance) P-C4' energy: -67.067
flat angles C4'-P-C4' energy: -66.949
flat angles P-C4'-P energy: -50.407
tors. eta vs tors. theta energy: -93.822
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: 122
Temperature: 1.150000
Total energy: -1124.155630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.155630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.508458 (E_RNA)
where:
Base-Base interactions energy: -824.469
where: short stacking energy: -361.199
Base-Backbone interact. energy: -0.323
local terms energy: -305.715537
where:
bonds (distance) C4'-P energy: -40.621
bonds (distance) P-C4' energy: -53.050
flat angles C4'-P-C4' energy: -63.585
flat angles P-C4'-P energy: -43.069
tors. eta vs tors. theta energy: -105.391
Dist. restrs. and SS energy: 6.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -1098.358203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.358203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.935603 (E_RNA)
where:
Base-Base interactions energy: -787.571
where: short stacking energy: -328.747
Base-Backbone interact. energy: -1.898
local terms energy: -311.466933
where:
bonds (distance) C4'-P energy: -65.536
bonds (distance) P-C4' energy: -55.302
flat angles C4'-P-C4' energy: -63.224
flat angles P-C4'-P energy: -38.920
tors. eta vs tors. theta energy: -88.484
Dist. restrs. and SS energy: 2.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -1096.413016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.413016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.007376 (E_RNA)
where:
Base-Base interactions energy: -805.159
where: short stacking energy: -333.621
Base-Backbone interact. energy: 1.937
local terms energy: -293.785200
where:
bonds (distance) C4'-P energy: -41.906
bonds (distance) P-C4' energy: -42.843
flat angles C4'-P-C4' energy: -66.917
flat angles P-C4'-P energy: -41.139
tors. eta vs tors. theta energy: -100.980
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: 9, replica: 1
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -987.550828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.550828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.456246 (E_RNA)
where:
Base-Base interactions energy: -722.980
where: short stacking energy: -285.883
Base-Backbone interact. energy: 0.444
local terms energy: -270.920465
where:
bonds (distance) C4'-P energy: -51.464
bonds (distance) P-C4' energy: -51.271
flat angles C4'-P-C4' energy: -51.153
flat angles P-C4'-P energy: -40.196
tors. eta vs tors. theta energy: -76.836
Dist. restrs. and SS energy: 5.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -943.371158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.371158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.675252 (E_RNA)
where:
Base-Base interactions energy: -704.727
where: short stacking energy: -306.572
Base-Backbone interact. energy: -1.738
local terms energy: -243.209766
where:
bonds (distance) C4'-P energy: -42.241
bonds (distance) P-C4' energy: -31.514
flat angles C4'-P-C4' energy: -54.777
flat angles P-C4'-P energy: -28.798
tors. eta vs tors. theta energy: -85.880
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: 1, replica: 2
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1263.578856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.578856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.332549 (E_RNA)
where:
Base-Base interactions energy: -910.661
where: short stacking energy: -383.684
Base-Backbone interact. energy: -0.207
local terms energy: -353.464495
where:
bonds (distance) C4'-P energy: -57.415
bonds (distance) P-C4' energy: -56.361
flat angles C4'-P-C4' energy: -70.561
flat angles P-C4'-P energy: -52.317
tors. eta vs tors. theta energy: -116.811
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: 2, replica: 4
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -1240.924369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.924369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.772676 (E_RNA)
where:
Base-Base interactions energy: -900.257
where: short stacking energy: -362.626
Base-Backbone interact. energy: -1.822
local terms energy: -339.693851
where:
bonds (distance) C4'-P energy: -61.949
bonds (distance) P-C4' energy: -56.920
flat angles C4'-P-C4' energy: -69.425
flat angles P-C4'-P energy: -48.106
tors. eta vs tors. theta energy: -103.294
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -1227.340237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.340237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.862957 (E_RNA)
where:
Base-Base interactions energy: -870.825
where: short stacking energy: -365.436
Base-Backbone interact. energy: -1.089
local terms energy: -355.948640
where:
bonds (distance) C4'-P energy: -53.147
bonds (distance) P-C4' energy: -66.173
flat angles C4'-P-C4' energy: -72.047
flat angles P-C4'-P energy: -52.549
tors. eta vs tors. theta energy: -112.032
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: 5
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -1151.292123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.292123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.827950 (E_RNA)
where:
Base-Base interactions energy: -837.092
where: short stacking energy: -348.537
Base-Backbone interact. energy: 0.594
local terms energy: -316.330394
where:
bonds (distance) C4'-P energy: -57.025
bonds (distance) P-C4' energy: -54.423
flat angles C4'-P-C4' energy: -62.533
flat angles P-C4'-P energy: -44.754
tors. eta vs tors. theta energy: -97.595
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: 5, replica: 7
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -1142.864483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.864483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.262795 (E_RNA)
where:
Base-Base interactions energy: -821.896
where: short stacking energy: -350.394
Base-Backbone interact. energy: -0.754
local terms energy: -321.612216
where:
bonds (distance) C4'-P energy: -55.467
bonds (distance) P-C4' energy: -52.044
flat angles C4'-P-C4' energy: -69.436
flat angles P-C4'-P energy: -43.195
tors. eta vs tors. theta energy: -101.471
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -1115.444212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.444212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.249576 (E_RNA)
where:
Base-Base interactions energy: -794.538
where: short stacking energy: -336.725
Base-Backbone interact. energy: -1.486
local terms energy: -322.225678
where:
bonds (distance) C4'-P energy: -48.720
bonds (distance) P-C4' energy: -63.220
flat angles C4'-P-C4' energy: -69.876
flat angles P-C4'-P energy: -44.075
tors. eta vs tors. theta energy: -96.335
Dist. restrs. and SS energy: 2.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -1054.177493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.177493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.258674 (E_RNA)
where:
Base-Base interactions energy: -762.179
where: short stacking energy: -316.132
Base-Backbone interact. energy: -1.340
local terms energy: -293.739464
where:
bonds (distance) C4'-P energy: -47.400
bonds (distance) P-C4' energy: -47.375
flat angles C4'-P-C4' energy: -63.155
flat angles P-C4'-P energy: -47.130
tors. eta vs tors. theta energy: -88.680
Dist. restrs. and SS energy: 3.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -1086.559436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.559436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.468271 (E_RNA)
where:
Base-Base interactions energy: -802.363
where: short stacking energy: -338.318
Base-Backbone interact. energy: -0.660
local terms energy: -284.446040
where:
bonds (distance) C4'-P energy: -46.511
bonds (distance) P-C4' energy: -44.187
flat angles C4'-P-C4' energy: -55.081
flat angles P-C4'-P energy: -38.025
tors. eta vs tors. theta energy: -100.642
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: 9, replica: 1
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -972.076106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.076106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.406936 (E_RNA)
where:
Base-Base interactions energy: -690.901
where: short stacking energy: -278.940
Base-Backbone interact. energy: -2.646
local terms energy: -281.859911
where:
bonds (distance) C4'-P energy: -43.933
bonds (distance) P-C4' energy: -58.216
flat angles C4'-P-C4' energy: -63.855
flat angles P-C4'-P energy: -39.429
tors. eta vs tors. theta energy: -76.426
Dist. restrs. and SS energy: 3.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -956.707051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.707051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.205792 (E_RNA)
where:
Base-Base interactions energy: -709.332
where: short stacking energy: -281.910
Base-Backbone interact. energy: -1.353
local terms energy: -251.521068
where:
bonds (distance) C4'-P energy: -44.408
bonds (distance) P-C4' energy: -46.514
flat angles C4'-P-C4' energy: -51.195
flat angles P-C4'-P energy: -21.165
tors. eta vs tors. theta energy: -88.239
Dist. restrs. and SS energy: 5.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1248.860425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.860425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.380265 (E_RNA)
where:
Base-Base interactions energy: -900.292
where: short stacking energy: -366.740
Base-Backbone interact. energy: -2.043
local terms energy: -347.045231
where:
bonds (distance) C4'-P energy: -58.025
bonds (distance) P-C4' energy: -69.909
flat angles C4'-P-C4' energy: -75.505
flat angles P-C4'-P energy: -42.193
tors. eta vs tors. theta energy: -101.413
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: 124
Temperature: 0.950000
Total energy: -1248.579751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.579751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.380250 (E_RNA)
where:
Base-Base interactions energy: -886.436
where: short stacking energy: -385.895
Base-Backbone interact. energy: -1.186
local terms energy: -361.758090
where:
bonds (distance) C4'-P energy: -66.705
bonds (distance) P-C4' energy: -68.847
flat angles C4'-P-C4' energy: -67.733
flat angles P-C4'-P energy: -46.343
tors. eta vs tors. theta energy: -112.131
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: 6
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -1223.228057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.228057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.176644 (E_RNA)
where:
Base-Base interactions energy: -889.906
where: short stacking energy: -379.165
Base-Backbone interact. energy: -1.497
local terms energy: -332.773944
where:
bonds (distance) C4'-P energy: -52.036
bonds (distance) P-C4' energy: -52.550
flat angles C4'-P-C4' energy: -65.802
flat angles P-C4'-P energy: -49.862
tors. eta vs tors. theta energy: -112.524
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: 4, replica: 5
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -1149.217055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.217055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.741661 (E_RNA)
where:
Base-Base interactions energy: -823.662
where: short stacking energy: -355.634
Base-Backbone interact. energy: 0.234
local terms energy: -327.313723
where:
bonds (distance) C4'-P energy: -55.741
bonds (distance) P-C4' energy: -54.144
flat angles C4'-P-C4' energy: -70.641
flat angles P-C4'-P energy: -48.457
tors. eta vs tors. theta energy: -98.332
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: 7
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -1125.062612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.062612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.802901 (E_RNA)
where:
Base-Base interactions energy: -809.022
where: short stacking energy: -347.015
Base-Backbone interact. energy: 0.289
local terms energy: -318.069750
where:
bonds (distance) C4'-P energy: -53.408
bonds (distance) P-C4' energy: -57.787
flat angles C4'-P-C4' energy: -66.384
flat angles P-C4'-P energy: -41.463
tors. eta vs tors. theta energy: -99.028
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: 10
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -1128.347962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.347962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.246107 (E_RNA)
where:
Base-Base interactions energy: -819.595
where: short stacking energy: -363.879
Base-Backbone interact. energy: -1.242
local terms energy: -309.408411
where:
bonds (distance) C4'-P energy: -46.941
bonds (distance) P-C4' energy: -55.170
flat angles C4'-P-C4' energy: -67.407
flat angles P-C4'-P energy: -43.724
tors. eta vs tors. theta energy: -96.166
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: 7, replica: 3
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -1067.776412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.776412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.532847 (E_RNA)
where:
Base-Base interactions energy: -785.182
where: short stacking energy: -312.427
Base-Backbone interact. energy: -1.022
local terms energy: -283.328643
where:
bonds (distance) C4'-P energy: -44.071
bonds (distance) P-C4' energy: -54.907
flat angles C4'-P-C4' energy: -63.748
flat angles P-C4'-P energy: -35.882
tors. eta vs tors. theta energy: -84.720
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: 8, replica: 8
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -1037.439341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.439341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.408391 (E_RNA)
where:
Base-Base interactions energy: -754.707
where: short stacking energy: -311.131
Base-Backbone interact. energy: -0.828
local terms energy: -282.873535
where:
bonds (distance) C4'-P energy: -48.692
bonds (distance) P-C4' energy: -57.006
flat angles C4'-P-C4' energy: -53.872
flat angles P-C4'-P energy: -41.352
tors. eta vs tors. theta energy: -81.951
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: 9, replica: 9
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -1004.233200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.233200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.496326 (E_RNA)
where:
Base-Base interactions energy: -746.373
where: short stacking energy: -317.366
Base-Backbone interact. energy: -1.122
local terms energy: -260.001118
where:
bonds (distance) C4'-P energy: -53.956
bonds (distance) P-C4' energy: -48.806
flat angles C4'-P-C4' energy: -40.589
flat angles P-C4'-P energy: -28.324
tors. eta vs tors. theta energy: -88.325
Dist. restrs. and SS energy: 3.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -945.566852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.566852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.189391 (E_RNA)
where:
Base-Base interactions energy: -683.534
where: short stacking energy: -268.016
Base-Backbone interact. energy: -1.138
local terms energy: -267.517666
where:
bonds (distance) C4'-P energy: -48.133
bonds (distance) P-C4' energy: -48.320
flat angles C4'-P-C4' energy: -64.938
flat angles P-C4'-P energy: -35.802
tors. eta vs tors. theta energy: -70.325
Dist. restrs. and SS energy: 6.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1245.854202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.854202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.406079 (E_RNA)
where:
Base-Base interactions energy: -895.853
where: short stacking energy: -362.007
Base-Backbone interact. energy: -3.236
local terms energy: -347.316687
where:
bonds (distance) C4'-P energy: -56.179
bonds (distance) P-C4' energy: -70.643
flat angles C4'-P-C4' energy: -71.848
flat angles P-C4'-P energy: -47.244
tors. eta vs tors. theta energy: -101.402
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: 2, replica: 6
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1256.678520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.678520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.079977 (E_RNA)
where:
Base-Base interactions energy: -899.833
where: short stacking energy: -388.288
Base-Backbone interact. energy: -0.241
local terms energy: -357.005957
where:
bonds (distance) C4'-P energy: -59.684
bonds (distance) P-C4' energy: -60.352
flat angles C4'-P-C4' energy: -72.102
flat angles P-C4'-P energy: -50.238
tors. eta vs tors. theta energy: -114.631
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: 3, replica: 2
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -1219.419791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.419791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.752221 (E_RNA)
where:
Base-Base interactions energy: -861.050
where: short stacking energy: -365.731
Base-Backbone interact. energy: -0.701
local terms energy: -359.000962
where:
bonds (distance) C4'-P energy: -64.506
bonds (distance) P-C4' energy: -62.955
flat angles C4'-P-C4' energy: -67.560
flat angles P-C4'-P energy: -52.873
tors. eta vs tors. theta energy: -111.106
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -1159.089639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.089639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.307916 (E_RNA)
where:
Base-Base interactions energy: -830.994
where: short stacking energy: -345.044
Base-Backbone interact. energy: 0.297
local terms energy: -329.610011
where:
bonds (distance) C4'-P energy: -52.641
bonds (distance) P-C4' energy: -58.902
flat angles C4'-P-C4' energy: -66.097
flat angles P-C4'-P energy: -52.772
tors. eta vs tors. theta energy: -99.198
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: 7
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -1130.914881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.914881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.640974 (E_RNA)
where:
Base-Base interactions energy: -826.754
where: short stacking energy: -334.217
Base-Backbone interact. energy: -1.151
local terms energy: -305.735588
where:
bonds (distance) C4'-P energy: -51.667
bonds (distance) P-C4' energy: -51.956
flat angles C4'-P-C4' energy: -60.503
flat angles P-C4'-P energy: -40.864
tors. eta vs tors. theta energy: -100.744
Dist. restrs. and SS energy: 2.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -1145.070425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.070425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.330504 (E_RNA)
where:
Base-Base interactions energy: -845.012
where: short stacking energy: -363.048
Base-Backbone interact. energy: -1.098
local terms energy: -300.220912
where:
bonds (distance) C4'-P energy: -48.404
bonds (distance) P-C4' energy: -48.701
flat angles C4'-P-C4' energy: -66.898
flat angles P-C4'-P energy: -38.797
tors. eta vs tors. theta energy: -97.422
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: 7, replica: 3
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -1094.495107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.495107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.408702 (E_RNA)
where:
Base-Base interactions energy: -795.358
where: short stacking energy: -325.788
Base-Backbone interact. energy: -0.546
local terms energy: -300.504843
where:
bonds (distance) C4'-P energy: -57.089
bonds (distance) P-C4' energy: -46.403
flat angles C4'-P-C4' energy: -68.793
flat angles P-C4'-P energy: -33.939
tors. eta vs tors. theta energy: -94.282
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -1022.404477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.404477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.455584 (E_RNA)
where:
Base-Base interactions energy: -763.252
where: short stacking energy: -302.107
Base-Backbone interact. energy: -1.204
local terms energy: -258.999278
where:
bonds (distance) C4'-P energy: -39.205
bonds (distance) P-C4' energy: -47.449
flat angles C4'-P-C4' energy: -60.000
flat angles P-C4'-P energy: -36.417
tors. eta vs tors. theta energy: -75.929
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: 9, replica: 9
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -1006.509268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.509268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.845666 (E_RNA)
where:
Base-Base interactions energy: -725.106
where: short stacking energy: -305.786
Base-Backbone interact. energy: -2.045
local terms energy: -285.694425
where:
bonds (distance) C4'-P energy: -51.555
bonds (distance) P-C4' energy: -49.993
flat angles C4'-P-C4' energy: -55.179
flat angles P-C4'-P energy: -43.113
tors. eta vs tors. theta energy: -85.855
Dist. restrs. and SS energy: 6.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -963.462134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.462134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.280236 (E_RNA)
where:
Base-Base interactions energy: -700.852
where: short stacking energy: -294.020
Base-Backbone interact. energy: -1.234
local terms energy: -270.193695
where:
bonds (distance) C4'-P energy: -49.072
bonds (distance) P-C4' energy: -46.364
flat angles C4'-P-C4' energy: -53.234
flat angles P-C4'-P energy: -42.546
tors. eta vs tors. theta energy: -78.978
Dist. restrs. and SS energy: 8.818 (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: 6
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1272.214954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.214954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.750913 (E_RNA)
where:
Base-Base interactions energy: -909.401
where: short stacking energy: -385.060
Base-Backbone interact. energy: -0.948
local terms energy: -362.401644
where:
bonds (distance) C4'-P energy: -65.192
bonds (distance) P-C4' energy: -59.007
flat angles C4'-P-C4' energy: -71.995
flat angles P-C4'-P energy: -52.760
tors. eta vs tors. theta energy: -113.448
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1230.731513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.731513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.231856 (E_RNA)
where:
Base-Base interactions energy: -887.911
where: short stacking energy: -367.647
Base-Backbone interact. energy: 0.577
local terms energy: -343.897225
where:
bonds (distance) C4'-P energy: -62.044
bonds (distance) P-C4' energy: -64.050
flat angles C4'-P-C4' energy: -70.221
flat angles P-C4'-P energy: -43.879
tors. eta vs tors. theta energy: -103.702
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: 2
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -1215.645702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.645702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.103531 (E_RNA)
where:
Base-Base interactions energy: -882.537
where: short stacking energy: -369.626
Base-Backbone interact. energy: -0.153
local terms energy: -333.413763
where:
bonds (distance) C4'-P energy: -49.775
bonds (distance) P-C4' energy: -63.087
flat angles C4'-P-C4' energy: -71.803
flat angles P-C4'-P energy: -45.668
tors. eta vs tors. theta energy: -103.081
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -1158.790191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.790191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.246280 (E_RNA)
where:
Base-Base interactions energy: -831.054
where: short stacking energy: -346.078
Base-Backbone interact. energy: -1.491
local terms energy: -326.701169
where:
bonds (distance) C4'-P energy: -55.356
bonds (distance) P-C4' energy: -61.566
flat angles C4'-P-C4' energy: -66.144
flat angles P-C4'-P energy: -47.608
tors. eta vs tors. theta energy: -96.027
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -1142.004006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.004006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.912499 (E_RNA)
where:
Base-Base interactions energy: -814.717
where: short stacking energy: -328.265
Base-Backbone interact. energy: 3.604
local terms energy: -332.800294
where:
bonds (distance) C4'-P energy: -58.088
bonds (distance) P-C4' energy: -54.930
flat angles C4'-P-C4' energy: -65.021
flat angles P-C4'-P energy: -55.401
tors. eta vs tors. theta energy: -99.360
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -1095.302712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.302712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.026781 (E_RNA)
where:
Base-Base interactions energy: -796.276
where: short stacking energy: -342.675
Base-Backbone interact. energy: 0.206
local terms energy: -303.957303
where:
bonds (distance) C4'-P energy: -48.848
bonds (distance) P-C4' energy: -53.385
flat angles C4'-P-C4' energy: -67.562
flat angles P-C4'-P energy: -45.600
tors. eta vs tors. theta energy: -88.563
Dist. restrs. and SS energy: 4.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -1131.571866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.571866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.572591 (E_RNA)
where:
Base-Base interactions energy: -824.636
where: short stacking energy: -347.405
Base-Backbone interact. energy: -0.334
local terms energy: -307.603026
where:
bonds (distance) C4'-P energy: -47.101
bonds (distance) P-C4' energy: -47.270
flat angles C4'-P-C4' energy: -65.893
flat angles P-C4'-P energy: -46.070
tors. eta vs tors. theta energy: -101.269
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -1038.072205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.072205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.921192 (E_RNA)
where:
Base-Base interactions energy: -766.044
where: short stacking energy: -305.539
Base-Backbone interact. energy: 1.374
local terms energy: -275.251348
where:
bonds (distance) C4'-P energy: -48.830
bonds (distance) P-C4' energy: -47.819
flat angles C4'-P-C4' energy: -62.490
flat angles P-C4'-P energy: -32.204
tors. eta vs tors. theta energy: -83.908
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -990.122114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.122114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.772798 (E_RNA)
where:
Base-Base interactions energy: -717.981
where: short stacking energy: -319.826
Base-Backbone interact. energy: 1.903
local terms energy: -282.694375
where:
bonds (distance) C4'-P energy: -53.502
bonds (distance) P-C4' energy: -43.473
flat angles C4'-P-C4' energy: -55.670
flat angles P-C4'-P energy: -37.066
tors. eta vs tors. theta energy: -92.984
Dist. restrs. and SS energy: 8.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -980.116829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.116829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.025752 (E_RNA)
where:
Base-Base interactions energy: -715.615
where: short stacking energy: -284.237
Base-Backbone interact. energy: -0.401
local terms energy: -268.010297
where:
bonds (distance) C4'-P energy: -52.540
bonds (distance) P-C4' energy: -33.327
flat angles C4'-P-C4' energy: -52.685
flat angles P-C4'-P energy: -46.186
tors. eta vs tors. theta energy: -83.273
Dist. restrs. and SS energy: 3.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1245.778204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.778204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.256820 (E_RNA)
where:
Base-Base interactions energy: -891.208
where: short stacking energy: -387.402
Base-Backbone interact. energy: -1.127
local terms energy: -353.921721
where:
bonds (distance) C4'-P energy: -60.301
bonds (distance) P-C4' energy: -59.222
flat angles C4'-P-C4' energy: -75.716
flat angles P-C4'-P energy: -50.775
tors. eta vs tors. theta energy: -107.909
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: 127
Temperature: 0.950000
Total energy: -1242.385959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.385959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.928155 (E_RNA)
where:
Base-Base interactions energy: -907.005
where: short stacking energy: -363.168
Base-Backbone interact. energy: -1.201
local terms energy: -334.722542
where:
bonds (distance) C4'-P energy: -54.179
bonds (distance) P-C4' energy: -58.644
flat angles C4'-P-C4' energy: -72.941
flat angles P-C4'-P energy: -46.057
tors. eta vs tors. theta energy: -102.901
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -1206.651890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.651890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.198754 (E_RNA)
where:
Base-Base interactions energy: -871.972
where: short stacking energy: -362.674
Base-Backbone interact. energy: -0.830
local terms energy: -334.396952
where:
bonds (distance) C4'-P energy: -56.022
bonds (distance) P-C4' energy: -58.193
flat angles C4'-P-C4' energy: -73.886
flat angles P-C4'-P energy: -40.227
tors. eta vs tors. theta energy: -106.069
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: 10
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -1170.697919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.697919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.997351 (E_RNA)
where:
Base-Base interactions energy: -850.726
where: short stacking energy: -363.400
Base-Backbone interact. energy: 2.153
local terms energy: -323.424772
where:
bonds (distance) C4'-P energy: -49.109
bonds (distance) P-C4' energy: -61.953
flat angles C4'-P-C4' energy: -67.839
flat angles P-C4'-P energy: -47.835
tors. eta vs tors. theta energy: -96.690
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: 5
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -1153.591754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.591754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.226502 (E_RNA)
where:
Base-Base interactions energy: -826.958
where: short stacking energy: -347.143
Base-Backbone interact. energy: -0.346
local terms energy: -326.922657
where:
bonds (distance) C4'-P energy: -54.175
bonds (distance) P-C4' energy: -55.438
flat angles C4'-P-C4' energy: -66.930
flat angles P-C4'-P energy: -58.115
tors. eta vs tors. theta energy: -92.265
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: 6, replica: 7
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -1104.849085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.849085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.122287 (E_RNA)
where:
Base-Base interactions energy: -815.036
where: short stacking energy: -343.598
Base-Backbone interact. energy: 1.851
local terms energy: -295.936784
where:
bonds (distance) C4'-P energy: -51.284
bonds (distance) P-C4' energy: -41.690
flat angles C4'-P-C4' energy: -64.610
flat angles P-C4'-P energy: -44.591
tors. eta vs tors. theta energy: -93.762
Dist. restrs. and SS energy: 4.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -1123.170836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.170836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.327898 (E_RNA)
where:
Base-Base interactions energy: -823.299
where: short stacking energy: -347.424
Base-Backbone interact. energy: -0.948
local terms energy: -300.080009
where:
bonds (distance) C4'-P energy: -44.991
bonds (distance) P-C4' energy: -46.514
flat angles C4'-P-C4' energy: -70.427
flat angles P-C4'-P energy: -45.375
tors. eta vs tors. theta energy: -92.773
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: 8, replica: 8
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -1036.580088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.580088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.587196 (E_RNA)
where:
Base-Base interactions energy: -766.559
where: short stacking energy: -313.317
Base-Backbone interact. energy: 1.359
local terms energy: -273.387725
where:
bonds (distance) C4'-P energy: -41.842
bonds (distance) P-C4' energy: -51.327
flat angles C4'-P-C4' energy: -61.203
flat angles P-C4'-P energy: -32.939
tors. eta vs tors. theta energy: -86.076
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: 9
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -964.704142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.704142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.087737 (E_RNA)
where:
Base-Base interactions energy: -701.749
where: short stacking energy: -275.782
Base-Backbone interact. energy: 0.659
local terms energy: -274.998022
where:
bonds (distance) C4'-P energy: -44.587
bonds (distance) P-C4' energy: -50.905
flat angles C4'-P-C4' energy: -61.710
flat angles P-C4'-P energy: -38.240
tors. eta vs tors. theta energy: -79.556
Dist. restrs. and SS energy: 11.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -988.461830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.461830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.448871 (E_RNA)
where:
Base-Base interactions energy: -710.783
where: short stacking energy: -295.098
Base-Backbone interact. energy: -0.612
local terms energy: -282.053636
where:
bonds (distance) C4'-P energy: -47.653
bonds (distance) P-C4' energy: -45.130
flat angles C4'-P-C4' energy: -61.477
flat angles P-C4'-P energy: -41.874
tors. eta vs tors. theta energy: -85.920
Dist. restrs. and SS energy: 4.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1256.157379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.157379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.430307 (E_RNA)
where:
Base-Base interactions energy: -901.012
where: short stacking energy: -375.605
Base-Backbone interact. energy: -0.895
local terms energy: -354.523705
where:
bonds (distance) C4'-P energy: -63.693
bonds (distance) P-C4' energy: -66.097
flat angles C4'-P-C4' energy: -69.286
flat angles P-C4'-P energy: -52.287
tors. eta vs tors. theta energy: -103.159
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -1248.446968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.446968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.075042 (E_RNA)
where:
Base-Base interactions energy: -884.613
where: short stacking energy: -371.844
Base-Backbone interact. energy: -0.944
local terms energy: -363.518164
where:
bonds (distance) C4'-P energy: -56.007
bonds (distance) P-C4' energy: -65.442
flat angles C4'-P-C4' energy: -74.384
flat angles P-C4'-P energy: -52.239
tors. eta vs tors. theta energy: -115.446
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: 128
Temperature: 1.000000
Total energy: -1199.858205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.858205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.782823 (E_RNA)
where:
Base-Base interactions energy: -862.978
where: short stacking energy: -358.937
Base-Backbone interact. energy: -0.006
local terms energy: -337.799725
where:
bonds (distance) C4'-P energy: -50.556
bonds (distance) P-C4' energy: -59.677
flat angles C4'-P-C4' energy: -78.019
flat angles P-C4'-P energy: -41.034
tors. eta vs tors. theta energy: -108.514
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -1168.668820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.668820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.447848 (E_RNA)
where:
Base-Base interactions energy: -850.093
where: short stacking energy: -358.946
Base-Backbone interact. energy: 0.501
local terms energy: -320.856288
where:
bonds (distance) C4'-P energy: -46.117
bonds (distance) P-C4' energy: -53.668
flat angles C4'-P-C4' energy: -76.609
flat angles P-C4'-P energy: -44.145
tors. eta vs tors. theta energy: -100.318
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -1121.622377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.622377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.227718 (E_RNA)
where:
Base-Base interactions energy: -815.823
where: short stacking energy: -340.048
Base-Backbone interact. energy: -0.479
local terms energy: -305.926241
where:
bonds (distance) C4'-P energy: -61.878
bonds (distance) P-C4' energy: -58.506
flat angles C4'-P-C4' energy: -57.180
flat angles P-C4'-P energy: -39.677
tors. eta vs tors. theta energy: -88.686
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -1095.479263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.479263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.709647 (E_RNA)
where:
Base-Base interactions energy: -783.608
where: short stacking energy: -323.533
Base-Backbone interact. energy: -2.236
local terms energy: -310.865366
where:
bonds (distance) C4'-P energy: -56.356
bonds (distance) P-C4' energy: -47.627
flat angles C4'-P-C4' energy: -71.035
flat angles P-C4'-P energy: -42.738
tors. eta vs tors. theta energy: -93.109
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -1092.098564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.098564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.063044 (E_RNA)
where:
Base-Base interactions energy: -791.692
where: short stacking energy: -324.031
Base-Backbone interact. energy: -1.301
local terms energy: -300.070396
where:
bonds (distance) C4'-P energy: -51.797
bonds (distance) P-C4' energy: -61.994
flat angles C4'-P-C4' energy: -66.606
flat angles P-C4'-P energy: -30.501
tors. eta vs tors. theta energy: -89.173
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: 8
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -1042.832191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.832191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.711426 (E_RNA)
where:
Base-Base interactions energy: -730.577
where: short stacking energy: -311.774
Base-Backbone interact. energy: -0.445
local terms energy: -313.688669
where:
bonds (distance) C4'-P energy: -55.013
bonds (distance) P-C4' energy: -57.453
flat angles C4'-P-C4' energy: -63.012
flat angles P-C4'-P energy: -48.894
tors. eta vs tors. theta energy: -89.316
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -1027.679340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.679340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.341261 (E_RNA)
where:
Base-Base interactions energy: -744.758
where: short stacking energy: -308.116
Base-Backbone interact. energy: 1.253
local terms energy: -291.835968
where:
bonds (distance) C4'-P energy: -49.378
bonds (distance) P-C4' energy: -46.464
flat angles C4'-P-C4' energy: -67.098
flat angles P-C4'-P energy: -41.180
tors. eta vs tors. theta energy: -87.715
Dist. restrs. and SS energy: 7.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -928.013191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.013191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.513685 (E_RNA)
where:
Base-Base interactions energy: -673.979
where: short stacking energy: -278.190
Base-Backbone interact. energy: -0.656
local terms energy: -260.879145
where:
bonds (distance) C4'-P energy: -59.225
bonds (distance) P-C4' energy: -47.458
flat angles C4'-P-C4' energy: -59.374
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -72.998
Dist. restrs. and SS energy: 7.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1264.775408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.775408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.280252 (E_RNA)
where:
Base-Base interactions energy: -906.856
where: short stacking energy: -372.042
Base-Backbone interact. energy: -2.134
local terms energy: -356.290314
where:
bonds (distance) C4'-P energy: -63.795
bonds (distance) P-C4' energy: -69.126
flat angles C4'-P-C4' energy: -70.433
flat angles P-C4'-P energy: -46.419
tors. eta vs tors. theta energy: -106.516
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: 2, replica: 2
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -1231.224092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.224092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.916670 (E_RNA)
where:
Base-Base interactions energy: -899.691
where: short stacking energy: -386.159
Base-Backbone interact. energy: -0.160
local terms energy: -332.065022
where:
bonds (distance) C4'-P energy: -44.120
bonds (distance) P-C4' energy: -57.345
flat angles C4'-P-C4' energy: -70.967
flat angles P-C4'-P energy: -53.873
tors. eta vs tors. theta energy: -105.761
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: 3, replica: 6
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -1220.906495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.906495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.249390 (E_RNA)
where:
Base-Base interactions energy: -877.009
where: short stacking energy: -373.496
Base-Backbone interact. energy: -0.366
local terms energy: -343.873830
where:
bonds (distance) C4'-P energy: -55.801
bonds (distance) P-C4' energy: -56.949
flat angles C4'-P-C4' energy: -75.222
flat angles P-C4'-P energy: -44.432
tors. eta vs tors. theta energy: -111.470
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: 10
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -1168.723249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.723249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.243073 (E_RNA)
where:
Base-Base interactions energy: -857.957
where: short stacking energy: -356.317
Base-Backbone interact. energy: -1.032
local terms energy: -310.253811
where:
bonds (distance) C4'-P energy: -53.020
bonds (distance) P-C4' energy: -55.867
flat angles C4'-P-C4' energy: -67.502
flat angles P-C4'-P energy: -39.516
tors. eta vs tors. theta energy: -94.349
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -1122.090593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.090593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.999057 (E_RNA)
where:
Base-Base interactions energy: -807.222
where: short stacking energy: -336.897
Base-Backbone interact. energy: 0.682
local terms energy: -318.458854
where:
bonds (distance) C4'-P energy: -54.471
bonds (distance) P-C4' energy: -53.919
flat angles C4'-P-C4' energy: -70.020
flat angles P-C4'-P energy: -42.843
tors. eta vs tors. theta energy: -97.206
Dist. restrs. and SS energy: 2.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -1132.767830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.767830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.599093 (E_RNA)
where:
Base-Base interactions energy: -826.859
where: short stacking energy: -328.044
Base-Backbone interact. energy: 0.290
local terms energy: -307.029638
where:
bonds (distance) C4'-P energy: -56.452
bonds (distance) P-C4' energy: -51.908
flat angles C4'-P-C4' energy: -69.499
flat angles P-C4'-P energy: -40.140
tors. eta vs tors. theta energy: -89.030
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -1062.520499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.520499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.017076 (E_RNA)
where:
Base-Base interactions energy: -755.926
where: short stacking energy: -320.158
Base-Backbone interact. energy: -0.805
local terms energy: -307.285863
where:
bonds (distance) C4'-P energy: -50.380
bonds (distance) P-C4' energy: -65.200
flat angles C4'-P-C4' energy: -61.671
flat angles P-C4'-P energy: -38.968
tors. eta vs tors. theta energy: -91.065
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: 8, replica: 8
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -1034.145728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.145728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.454174 (E_RNA)
where:
Base-Base interactions energy: -752.096
where: short stacking energy: -312.456
Base-Backbone interact. energy: 0.467
local terms energy: -283.825774
where:
bonds (distance) C4'-P energy: -41.007
bonds (distance) P-C4' energy: -44.088
flat angles C4'-P-C4' energy: -67.660
flat angles P-C4'-P energy: -45.063
tors. eta vs tors. theta energy: -86.008
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: 1
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -1001.582125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.582125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.077884 (E_RNA)
where:
Base-Base interactions energy: -710.792
where: short stacking energy: -285.343
Base-Backbone interact. energy: -0.101
local terms energy: -292.184719
where:
bonds (distance) C4'-P energy: -54.459
bonds (distance) P-C4' energy: -64.872
flat angles C4'-P-C4' energy: -56.413
flat angles P-C4'-P energy: -39.070
tors. eta vs tors. theta energy: -77.371
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: 9
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -993.247017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.247017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.858985 (E_RNA)
where:
Base-Base interactions energy: -734.260
where: short stacking energy: -307.006
Base-Backbone interact. energy: -0.150
local terms energy: -263.449360
where:
bonds (distance) C4'-P energy: -48.835
bonds (distance) P-C4' energy: -47.339
flat angles C4'-P-C4' energy: -56.692
flat angles P-C4'-P energy: -26.206
tors. eta vs tors. theta energy: -84.377
Dist. restrs. and SS energy: 4.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1258.922499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.922499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.419809 (E_RNA)
where:
Base-Base interactions energy: -892.955
where: short stacking energy: -383.209
Base-Backbone interact. energy: -1.356
local terms energy: -365.108459
where:
bonds (distance) C4'-P energy: -60.226
bonds (distance) P-C4' energy: -68.102
flat angles C4'-P-C4' energy: -72.863
flat angles P-C4'-P energy: -55.533
tors. eta vs tors. theta energy: -108.385
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -1248.846700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.846700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.312612 (E_RNA)
where:
Base-Base interactions energy: -893.751
where: short stacking energy: -368.222
Base-Backbone interact. energy: -1.719
local terms energy: -353.842406
where:
bonds (distance) C4'-P energy: -64.506
bonds (distance) P-C4' energy: -62.795
flat angles C4'-P-C4' energy: -72.728
flat angles P-C4'-P energy: -47.979
tors. eta vs tors. theta energy: -105.834
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: 130
Temperature: 1.000000
Total energy: -1225.934609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.934609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.161034 (E_RNA)
where:
Base-Base interactions energy: -875.211
where: short stacking energy: -365.716
Base-Backbone interact. energy: -2.213
local terms energy: -348.737826
where:
bonds (distance) C4'-P energy: -59.480
bonds (distance) P-C4' energy: -60.084
flat angles C4'-P-C4' energy: -71.783
flat angles P-C4'-P energy: -48.634
tors. eta vs tors. theta energy: -108.757
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: 4, replica: 10
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -1156.648311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.648311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.083861 (E_RNA)
where:
Base-Base interactions energy: -842.701
where: short stacking energy: -356.034
Base-Backbone interact. energy: 0.135
local terms energy: -315.517505
where:
bonds (distance) C4'-P energy: -66.205
bonds (distance) P-C4' energy: -53.543
flat angles C4'-P-C4' energy: -55.098
flat angles P-C4'-P energy: -42.656
tors. eta vs tors. theta energy: -98.016
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -1170.296336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.296336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.810026 (E_RNA)
where:
Base-Base interactions energy: -843.946
where: short stacking energy: -347.593
Base-Backbone interact. energy: -1.289
local terms energy: -326.574397
where:
bonds (distance) C4'-P energy: -57.006
bonds (distance) P-C4' energy: -60.835
flat angles C4'-P-C4' energy: -63.694
flat angles P-C4'-P energy: -47.681
tors. eta vs tors. theta energy: -97.359
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -1111.302732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.302732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.374764 (E_RNA)
where:
Base-Base interactions energy: -806.166
where: short stacking energy: -340.314
Base-Backbone interact. energy: 2.497
local terms energy: -308.705282
where:
bonds (distance) C4'-P energy: -53.232
bonds (distance) P-C4' energy: -49.321
flat angles C4'-P-C4' energy: -60.010
flat angles P-C4'-P energy: -42.683
tors. eta vs tors. theta energy: -103.460
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: 8
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -1078.264034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.264034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.380804 (E_RNA)
where:
Base-Base interactions energy: -780.545
where: short stacking energy: -324.954
Base-Backbone interact. energy: -1.183
local terms energy: -297.652753
where:
bonds (distance) C4'-P energy: -49.266
bonds (distance) P-C4' energy: -58.045
flat angles C4'-P-C4' energy: -61.554
flat angles P-C4'-P energy: -35.055
tors. eta vs tors. theta energy: -93.733
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: 5
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -1046.660364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.660364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.017739 (E_RNA)
where:
Base-Base interactions energy: -755.216
where: short stacking energy: -307.435
Base-Backbone interact. energy: 1.673
local terms energy: -294.474889
where:
bonds (distance) C4'-P energy: -49.304
bonds (distance) P-C4' energy: -64.585
flat angles C4'-P-C4' energy: -54.845
flat angles P-C4'-P energy: -36.105
tors. eta vs tors. theta energy: -89.636
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: 130
Temperature: 1.300000
Total energy: -993.237373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.237373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.885540 (E_RNA)
where:
Base-Base interactions energy: -743.609
where: short stacking energy: -298.641
Base-Backbone interact. energy: 2.932
local terms energy: -256.207743
where:
bonds (distance) C4'-P energy: -37.843
bonds (distance) P-C4' energy: -40.380
flat angles C4'-P-C4' energy: -59.597
flat angles P-C4'-P energy: -36.167
tors. eta vs tors. theta energy: -82.220
Dist. restrs. and SS energy: 3.648 (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: 1
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -949.199579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.199579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.403996 (E_RNA)
where:
Base-Base interactions energy: -706.157
where: short stacking energy: -271.542
Base-Backbone interact. energy: 2.360
local terms energy: -251.606571
where:
bonds (distance) C4'-P energy: -42.411
bonds (distance) P-C4' energy: -35.214
flat angles C4'-P-C4' energy: -60.362
flat angles P-C4'-P energy: -36.520
tors. eta vs tors. theta energy: -77.099
Dist. restrs. and SS energy: 6.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1261.234222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.234222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.118142 (E_RNA)
where:
Base-Base interactions energy: -904.446
where: short stacking energy: -383.838
Base-Backbone interact. energy: -0.147
local terms energy: -357.525229
where:
bonds (distance) C4'-P energy: -60.036
bonds (distance) P-C4' energy: -63.583
flat angles C4'-P-C4' energy: -72.760
flat angles P-C4'-P energy: -51.169
tors. eta vs tors. theta energy: -109.978
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: 2, replica: 4
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -1244.856231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.856231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.219039 (E_RNA)
where:
Base-Base interactions energy: -905.621
where: short stacking energy: -364.468
Base-Backbone interact. energy: -1.136
local terms energy: -338.462146
where:
bonds (distance) C4'-P energy: -60.181
bonds (distance) P-C4' energy: -59.930
flat angles C4'-P-C4' energy: -69.486
flat angles P-C4'-P energy: -49.794
tors. eta vs tors. theta energy: -99.071
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: 6
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -1216.218423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.218423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.916433 (E_RNA)
where:
Base-Base interactions energy: -870.878
where: short stacking energy: -366.095
Base-Backbone interact. energy: -0.167
local terms energy: -345.871445
where:
bonds (distance) C4'-P energy: -61.914
bonds (distance) P-C4' energy: -58.961
flat angles C4'-P-C4' energy: -65.346
flat angles P-C4'-P energy: -51.850
tors. eta vs tors. theta energy: -107.800
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: 131
Temperature: 1.050000
Total energy: -1178.246828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.246828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.631220 (E_RNA)
where:
Base-Base interactions energy: -842.465
where: short stacking energy: -352.369
Base-Backbone interact. energy: -0.773
local terms energy: -336.393277
where:
bonds (distance) C4'-P energy: -60.630
bonds (distance) P-C4' energy: -57.576
flat angles C4'-P-C4' energy: -69.972
flat angles P-C4'-P energy: -46.882
tors. eta vs tors. theta energy: -101.333
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -1127.415235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.415235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.286119 (E_RNA)
where:
Base-Base interactions energy: -819.896
where: short stacking energy: -322.576
Base-Backbone interact. energy: -0.323
local terms energy: -308.067580
where:
bonds (distance) C4'-P energy: -47.216
bonds (distance) P-C4' energy: -59.287
flat angles C4'-P-C4' energy: -66.491
flat angles P-C4'-P energy: -45.867
tors. eta vs tors. theta energy: -89.205
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -1140.271612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.271612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.176349 (E_RNA)
where:
Base-Base interactions energy: -834.067
where: short stacking energy: -360.691
Base-Backbone interact. energy: -0.562
local terms energy: -306.546959
where:
bonds (distance) C4'-P energy: -40.225
bonds (distance) P-C4' energy: -48.601
flat angles C4'-P-C4' energy: -66.199
flat angles P-C4'-P energy: -48.611
tors. eta vs tors. theta energy: -102.912
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -1111.440271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.440271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.762283 (E_RNA)
where:
Base-Base interactions energy: -808.826
where: short stacking energy: -319.581
Base-Backbone interact. energy: -0.029
local terms energy: -302.907267
where:
bonds (distance) C4'-P energy: -54.556
bonds (distance) P-C4' energy: -47.815
flat angles C4'-P-C4' energy: -66.649
flat angles P-C4'-P energy: -41.606
tors. eta vs tors. theta energy: -92.281
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: 8, replica: 5
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -1073.190925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.190925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.235163 (E_RNA)
where:
Base-Base interactions energy: -766.591
where: short stacking energy: -317.735
Base-Backbone interact. energy: -0.677
local terms energy: -306.967004
where:
bonds (distance) C4'-P energy: -57.648
bonds (distance) P-C4' energy: -51.059
flat angles C4'-P-C4' energy: -68.176
flat angles P-C4'-P energy: -40.984
tors. eta vs tors. theta energy: -89.101
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: 9
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -981.764058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.764058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.169649 (E_RNA)
where:
Base-Base interactions energy: -722.196
where: short stacking energy: -290.928
Base-Backbone interact. energy: 1.112
local terms energy: -263.085487
where:
bonds (distance) C4'-P energy: -47.494
bonds (distance) P-C4' energy: -48.550
flat angles C4'-P-C4' energy: -56.146
flat angles P-C4'-P energy: -33.285
tors. eta vs tors. theta energy: -77.611
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -976.157430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.157430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.569540 (E_RNA)
where:
Base-Base interactions energy: -710.129
where: short stacking energy: -278.891
Base-Backbone interact. energy: 5.123
local terms energy: -281.563340
where:
bonds (distance) C4'-P energy: -48.132
bonds (distance) P-C4' energy: -53.852
flat angles C4'-P-C4' energy: -58.738
flat angles P-C4'-P energy: -37.040
tors. eta vs tors. theta energy: -83.800
Dist. restrs. and SS energy: 10.412 (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: 4
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1246.759752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.759752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.998472 (E_RNA)
where:
Base-Base interactions energy: -903.158
where: short stacking energy: -358.794
Base-Backbone interact. energy: -1.157
local terms energy: -342.683831
where:
bonds (distance) C4'-P energy: -61.949
bonds (distance) P-C4' energy: -54.887
flat angles C4'-P-C4' energy: -71.604
flat angles P-C4'-P energy: -49.541
tors. eta vs tors. theta energy: -104.703
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -1257.057241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.057241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.177007 (E_RNA)
where:
Base-Base interactions energy: -889.870
where: short stacking energy: -381.062
Base-Backbone interact. energy: -0.300
local terms energy: -368.007007
where:
bonds (distance) C4'-P energy: -60.433
bonds (distance) P-C4' energy: -72.757
flat angles C4'-P-C4' energy: -71.847
flat angles P-C4'-P energy: -54.013
tors. eta vs tors. theta energy: -108.957
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: 3, replica: 6
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -1211.673538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.673538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.644958 (E_RNA)
where:
Base-Base interactions energy: -864.603
where: short stacking energy: -365.500
Base-Backbone interact. energy: -0.706
local terms energy: -347.336079
where:
bonds (distance) C4'-P energy: -52.618
bonds (distance) P-C4' energy: -66.405
flat angles C4'-P-C4' energy: -71.550
flat angles P-C4'-P energy: -49.648
tors. eta vs tors. theta energy: -107.116
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -1153.548831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.548831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.948885 (E_RNA)
where:
Base-Base interactions energy: -825.933
where: short stacking energy: -366.039
Base-Backbone interact. energy: 0.069
local terms energy: -329.085615
where:
bonds (distance) C4'-P energy: -57.757
bonds (distance) P-C4' energy: -50.021
flat angles C4'-P-C4' energy: -72.124
flat angles P-C4'-P energy: -44.884
tors. eta vs tors. theta energy: -104.300
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: 7
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -1140.109959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.109959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.068288 (E_RNA)
where:
Base-Base interactions energy: -829.126
where: short stacking energy: -360.521
Base-Backbone interact. energy: 1.730
local terms energy: -314.672372
where:
bonds (distance) C4'-P energy: -54.149
bonds (distance) P-C4' energy: -43.703
flat angles C4'-P-C4' energy: -67.750
flat angles P-C4'-P energy: -44.326
tors. eta vs tors. theta energy: -104.744
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: 6, replica: 3
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -1128.195790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.195790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.913519 (E_RNA)
where:
Base-Base interactions energy: -826.701
where: short stacking energy: -330.327
Base-Backbone interact. energy: -0.928
local terms energy: -303.284437
where:
bonds (distance) C4'-P energy: -53.078
bonds (distance) P-C4' energy: -53.452
flat angles C4'-P-C4' energy: -58.201
flat angles P-C4'-P energy: -43.909
tors. eta vs tors. theta energy: -94.643
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -1085.806042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.806042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.734399 (E_RNA)
where:
Base-Base interactions energy: -801.596
where: short stacking energy: -316.527
Base-Backbone interact. energy: -2.591
local terms energy: -282.547052
where:
bonds (distance) C4'-P energy: -48.508
bonds (distance) P-C4' energy: -59.798
flat angles C4'-P-C4' energy: -58.395
flat angles P-C4'-P energy: -30.546
tors. eta vs tors. theta energy: -85.299
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: 8
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -1079.530516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.530516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.940021 (E_RNA)
where:
Base-Base interactions energy: -785.963
where: short stacking energy: -314.538
Base-Backbone interact. energy: -1.134
local terms energy: -293.842722
where:
bonds (distance) C4'-P energy: -47.470
bonds (distance) P-C4' energy: -47.854
flat angles C4'-P-C4' energy: -61.719
flat angles P-C4'-P energy: -45.307
tors. eta vs tors. theta energy: -91.493
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -982.507492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.507492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.851692 (E_RNA)
where:
Base-Base interactions energy: -727.704
where: short stacking energy: -292.599
Base-Backbone interact. energy: -1.096
local terms energy: -263.052386
where:
bonds (distance) C4'-P energy: -43.028
bonds (distance) P-C4' energy: -36.456
flat angles C4'-P-C4' energy: -65.579
flat angles P-C4'-P energy: -37.734
tors. eta vs tors. theta energy: -80.255
Dist. restrs. and SS energy: 9.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -944.692817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.692817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.772170 (E_RNA)
where:
Base-Base interactions energy: -685.105
where: short stacking energy: -261.562
Base-Backbone interact. energy: 0.044
local terms energy: -262.711369
where:
bonds (distance) C4'-P energy: -46.320
bonds (distance) P-C4' energy: -48.614
flat angles C4'-P-C4' energy: -53.965
flat angles P-C4'-P energy: -45.192
tors. eta vs tors. theta energy: -68.621
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -1270.473984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.473984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.842246 (E_RNA)
where:
Base-Base interactions energy: -913.601
where: short stacking energy: -376.424
Base-Backbone interact. energy: -2.204
local terms energy: -356.037281
where:
bonds (distance) C4'-P energy: -63.713
bonds (distance) P-C4' energy: -63.216
flat angles C4'-P-C4' energy: -74.220
flat angles P-C4'-P energy: -49.221
tors. eta vs tors. theta energy: -105.668
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -1223.465101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.465101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.027851 (E_RNA)
where:
Base-Base interactions energy: -878.718
where: short stacking energy: -370.707
Base-Backbone interact. energy: -0.338
local terms energy: -344.972442
where:
bonds (distance) C4'-P energy: -60.253
bonds (distance) P-C4' energy: -55.529
flat angles C4'-P-C4' energy: -71.911
flat angles P-C4'-P energy: -49.448
tors. eta vs tors. theta energy: -107.831
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -1230.481578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.481578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.012176 (E_RNA)
where:
Base-Base interactions energy: -883.391
where: short stacking energy: -374.697
Base-Backbone interact. energy: -1.114
local terms energy: -347.506287
where:
bonds (distance) C4'-P energy: -57.184
bonds (distance) P-C4' energy: -59.063
flat angles C4'-P-C4' energy: -67.240
flat angles P-C4'-P energy: -52.092
tors. eta vs tors. theta energy: -111.928
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -1165.970794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.970794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.332754 (E_RNA)
where:
Base-Base interactions energy: -838.615
where: short stacking energy: -346.438
Base-Backbone interact. energy: -0.702
local terms energy: -327.015823
where:
bonds (distance) C4'-P energy: -60.129
bonds (distance) P-C4' energy: -52.573
flat angles C4'-P-C4' energy: -65.535
flat angles P-C4'-P energy: -52.448
tors. eta vs tors. theta energy: -96.331
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: 10
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -1140.781208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.781208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.135873 (E_RNA)
where:
Base-Base interactions energy: -833.943
where: short stacking energy: -335.284
Base-Backbone interact. energy: -1.397
local terms energy: -306.795873
where:
bonds (distance) C4'-P energy: -45.390
bonds (distance) P-C4' energy: -48.550
flat angles C4'-P-C4' energy: -70.224
flat angles P-C4'-P energy: -49.792
tors. eta vs tors. theta energy: -92.840
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: 6, replica: 3
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -1150.229484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.229484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.734272 (E_RNA)
where:
Base-Base interactions energy: -835.269
where: short stacking energy: -345.539
Base-Backbone interact. energy: -1.254
local terms energy: -314.211134
where:
bonds (distance) C4'-P energy: -40.376
bonds (distance) P-C4' energy: -61.266
flat angles C4'-P-C4' energy: -66.165
flat angles P-C4'-P energy: -49.212
tors. eta vs tors. theta energy: -97.192
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -1067.251497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.251497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.513654 (E_RNA)
where:
Base-Base interactions energy: -790.367
where: short stacking energy: -327.836
Base-Backbone interact. energy: -0.859
local terms energy: -277.287442
where:
bonds (distance) C4'-P energy: -51.831
bonds (distance) P-C4' energy: -47.034
flat angles C4'-P-C4' energy: -57.322
flat angles P-C4'-P energy: -30.740
tors. eta vs tors. theta energy: -90.361
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -1038.413957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.413957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.134388 (E_RNA)
where:
Base-Base interactions energy: -767.225
where: short stacking energy: -310.654
Base-Backbone interact. energy: -1.446
local terms energy: -271.463336
where:
bonds (distance) C4'-P energy: -45.184
bonds (distance) P-C4' energy: -53.125
flat angles C4'-P-C4' energy: -55.385
flat angles P-C4'-P energy: -29.531
tors. eta vs tors. theta energy: -88.237
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -966.148891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.148891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.508746 (E_RNA)
where:
Base-Base interactions energy: -704.033
where: short stacking energy: -284.240
Base-Backbone interact. energy: 0.201
local terms energy: -270.676657
where:
bonds (distance) C4'-P energy: -48.805
bonds (distance) P-C4' energy: -54.486
flat angles C4'-P-C4' energy: -62.067
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -83.237
Dist. restrs. and SS energy: 8.360 (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: 9
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -964.960845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.960845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.885874 (E_RNA)
where:
Base-Base interactions energy: -715.575
where: short stacking energy: -280.188
Base-Backbone interact. energy: -0.282
local terms energy: -255.029130
where:
bonds (distance) C4'-P energy: -39.445
bonds (distance) P-C4' energy: -46.528
flat angles C4'-P-C4' energy: -59.354
flat angles P-C4'-P energy: -34.044
tors. eta vs tors. theta energy: -75.658
Dist. restrs. and SS energy: 5.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1265.264410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.264410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.081109 (E_RNA)
where:
Base-Base interactions energy: -897.223
where: short stacking energy: -384.927
Base-Backbone interact. energy: -1.468
local terms energy: -367.390175
where:
bonds (distance) C4'-P energy: -67.692
bonds (distance) P-C4' energy: -60.458
flat angles C4'-P-C4' energy: -70.605
flat angles P-C4'-P energy: -52.437
tors. eta vs tors. theta energy: -116.198
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: 2, replica: 4
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -1240.329992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.329992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.684034 (E_RNA)
where:
Base-Base interactions energy: -882.932
where: short stacking energy: -358.518
Base-Backbone interact. energy: -2.937
local terms energy: -355.814970
where:
bonds (distance) C4'-P energy: -58.438
bonds (distance) P-C4' energy: -60.810
flat angles C4'-P-C4' energy: -78.652
flat angles P-C4'-P energy: -49.762
tors. eta vs tors. theta energy: -108.154
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: 3, replica: 7
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -1160.823876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.823876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.466927 (E_RNA)
where:
Base-Base interactions energy: -833.118
where: short stacking energy: -364.577
Base-Backbone interact. energy: 0.856
local terms energy: -330.204915
where:
bonds (distance) C4'-P energy: -60.687
bonds (distance) P-C4' energy: -64.586
flat angles C4'-P-C4' energy: -64.143
flat angles P-C4'-P energy: -41.828
tors. eta vs tors. theta energy: -98.961
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -1200.284685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.284685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.043551 (E_RNA)
where:
Base-Base interactions energy: -865.310
where: short stacking energy: -369.768
Base-Backbone interact. energy: -0.517
local terms energy: -335.217044
where:
bonds (distance) C4'-P energy: -52.222
bonds (distance) P-C4' energy: -61.352
flat angles C4'-P-C4' energy: -69.799
flat angles P-C4'-P energy: -44.585
tors. eta vs tors. theta energy: -107.258
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: 10
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -1141.130317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.130317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.257705 (E_RNA)
where:
Base-Base interactions energy: -810.816
where: short stacking energy: -339.429
Base-Backbone interact. energy: -0.689
local terms energy: -331.753527
where:
bonds (distance) C4'-P energy: -59.726
bonds (distance) P-C4' energy: -60.862
flat angles C4'-P-C4' energy: -62.908
flat angles P-C4'-P energy: -51.520
tors. eta vs tors. theta energy: -96.737
Dist. restrs. and SS energy: 2.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -1113.930065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.930065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.859175 (E_RNA)
where:
Base-Base interactions energy: -812.644
where: short stacking energy: -326.673
Base-Backbone interact. energy: -0.834
local terms energy: -301.380894
where:
bonds (distance) C4'-P energy: -54.187
bonds (distance) P-C4' energy: -53.735
flat angles C4'-P-C4' energy: -64.855
flat angles P-C4'-P energy: -34.565
tors. eta vs tors. theta energy: -94.039
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: 7, replica: 8
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -1058.812854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.812854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.989387 (E_RNA)
where:
Base-Base interactions energy: -780.325
where: short stacking energy: -325.730
Base-Backbone interact. energy: -1.103
local terms energy: -282.560560
where:
bonds (distance) C4'-P energy: -48.039
bonds (distance) P-C4' energy: -37.039
flat angles C4'-P-C4' energy: -61.243
flat angles P-C4'-P energy: -46.736
tors. eta vs tors. theta energy: -89.503
Dist. restrs. and SS energy: 5.177 (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: 5
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -1063.952122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.952122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.850473 (E_RNA)
where:
Base-Base interactions energy: -766.530
where: short stacking energy: -306.393
Base-Backbone interact. energy: -0.947
local terms energy: -298.373396
where:
bonds (distance) C4'-P energy: -57.981
bonds (distance) P-C4' energy: -51.668
flat angles C4'-P-C4' energy: -61.646
flat angles P-C4'-P energy: -40.041
tors. eta vs tors. theta energy: -87.036
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -995.240573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.240573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.157328 (E_RNA)
where:
Base-Base interactions energy: -724.411
where: short stacking energy: -285.827
Base-Backbone interact. energy: -1.322
local terms energy: -271.424218
where:
bonds (distance) C4'-P energy: -57.372
bonds (distance) P-C4' energy: -49.757
flat angles C4'-P-C4' energy: -56.191
flat angles P-C4'-P energy: -37.915
tors. eta vs tors. theta energy: -70.189
Dist. restrs. and SS energy: 1.917 (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: 1
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -986.435208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.435208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.118182 (E_RNA)
where:
Base-Base interactions energy: -716.238
where: short stacking energy: -281.514
Base-Backbone interact. energy: -0.477
local terms energy: -274.403665
where:
bonds (distance) C4'-P energy: -50.859
bonds (distance) P-C4' energy: -54.340
flat angles C4'-P-C4' energy: -53.860
flat angles P-C4'-P energy: -33.794
tors. eta vs tors. theta energy: -81.551
Dist. restrs. and SS energy: 4.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1252.994849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.994849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.873427 (E_RNA)
where:
Base-Base interactions energy: -890.345
where: short stacking energy: -382.636
Base-Backbone interact. energy: -0.167
local terms energy: -363.361631
where:
bonds (distance) C4'-P energy: -59.328
bonds (distance) P-C4' energy: -65.006
flat angles C4'-P-C4' energy: -75.550
flat angles P-C4'-P energy: -46.643
tors. eta vs tors. theta energy: -116.834
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -1244.851767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.851767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.045959 (E_RNA)
where:
Base-Base interactions energy: -899.392
where: short stacking energy: -363.132
Base-Backbone interact. energy: -2.859
local terms energy: -342.795499
where:
bonds (distance) C4'-P energy: -60.531
bonds (distance) P-C4' energy: -53.365
flat angles C4'-P-C4' energy: -73.060
flat angles P-C4'-P energy: -52.693
tors. eta vs tors. theta energy: -103.148
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -1159.415193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.415193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.806583 (E_RNA)
where:
Base-Base interactions energy: -839.387
where: short stacking energy: -345.126
Base-Backbone interact. energy: 0.373
local terms energy: -321.792646
where:
bonds (distance) C4'-P energy: -45.264
bonds (distance) P-C4' energy: -57.167
flat angles C4'-P-C4' energy: -75.019
flat angles P-C4'-P energy: -46.680
tors. eta vs tors. theta energy: -97.662
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -1194.637071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.637071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.477252 (E_RNA)
where:
Base-Base interactions energy: -847.189
where: short stacking energy: -351.965
Base-Backbone interact. energy: -0.984
local terms energy: -347.303881
where:
bonds (distance) C4'-P energy: -58.728
bonds (distance) P-C4' energy: -57.751
flat angles C4'-P-C4' energy: -71.675
flat angles P-C4'-P energy: -53.759
tors. eta vs tors. theta energy: -105.391
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: 10
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -1159.352595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.352595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.649078 (E_RNA)
where:
Base-Base interactions energy: -843.796
where: short stacking energy: -351.454
Base-Backbone interact. energy: 1.116
local terms energy: -318.969052
where:
bonds (distance) C4'-P energy: -55.312
bonds (distance) P-C4' energy: -53.484
flat angles C4'-P-C4' energy: -70.190
flat angles P-C4'-P energy: -44.797
tors. eta vs tors. theta energy: -95.187
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: 6, replica: 8
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -1113.698639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.698639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.557056 (E_RNA)
where:
Base-Base interactions energy: -801.306
where: short stacking energy: -337.880
Base-Backbone interact. energy: 4.092
local terms energy: -318.343312
where:
bonds (distance) C4'-P energy: -43.520
bonds (distance) P-C4' energy: -58.420
flat angles C4'-P-C4' energy: -64.589
flat angles P-C4'-P energy: -51.490
tors. eta vs tors. theta energy: -100.325
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: 7, replica: 3
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -1109.324332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.324332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.062435 (E_RNA)
where:
Base-Base interactions energy: -834.307
where: short stacking energy: -336.241
Base-Backbone interact. energy: -1.142
local terms energy: -274.613585
where:
bonds (distance) C4'-P energy: -32.386
bonds (distance) P-C4' energy: -46.921
flat angles C4'-P-C4' energy: -63.017
flat angles P-C4'-P energy: -39.882
tors. eta vs tors. theta energy: -92.407
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: 5
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -1083.321978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.321978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.448923 (E_RNA)
where:
Base-Base interactions energy: -790.293
where: short stacking energy: -330.295
Base-Backbone interact. energy: -0.937
local terms energy: -295.218524
where:
bonds (distance) C4'-P energy: -41.775
bonds (distance) P-C4' energy: -51.836
flat angles C4'-P-C4' energy: -64.934
flat angles P-C4'-P energy: -41.133
tors. eta vs tors. theta energy: -95.541
Dist. restrs. and SS energy: 3.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -1021.887929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.887929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.499324 (E_RNA)
where:
Base-Base interactions energy: -737.711
where: short stacking energy: -302.451
Base-Backbone interact. energy: -1.842
local terms energy: -285.945395
where:
bonds (distance) C4'-P energy: -50.438
bonds (distance) P-C4' energy: -52.825
flat angles C4'-P-C4' energy: -63.747
flat angles P-C4'-P energy: -30.584
tors. eta vs tors. theta energy: -88.352
Dist. restrs. and SS energy: 3.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -995.700334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.700334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.190155 (E_RNA)
where:
Base-Base interactions energy: -732.507
where: short stacking energy: -293.274
Base-Backbone interact. energy: -0.620
local terms energy: -268.063102
where:
bonds (distance) C4'-P energy: -43.871
bonds (distance) P-C4' energy: -38.586
flat angles C4'-P-C4' energy: -62.121
flat angles P-C4'-P energy: -37.635
tors. eta vs tors. theta energy: -85.851
Dist. restrs. and SS energy: 5.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1251.754166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.754166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.099415 (E_RNA)
where:
Base-Base interactions energy: -890.283
where: short stacking energy: -382.097
Base-Backbone interact. energy: -0.823
local terms energy: -361.993889
where:
bonds (distance) C4'-P energy: -56.475
bonds (distance) P-C4' energy: -72.570
flat angles C4'-P-C4' energy: -70.824
flat angles P-C4'-P energy: -47.863
tors. eta vs tors. theta energy: -114.261
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -1234.725343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.725343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.105853 (E_RNA)
where:
Base-Base interactions energy: -897.014
where: short stacking energy: -368.067
Base-Backbone interact. energy: -2.278
local terms energy: -336.813766
where:
bonds (distance) C4'-P energy: -55.402
bonds (distance) P-C4' energy: -56.790
flat angles C4'-P-C4' energy: -70.841
flat angles P-C4'-P energy: -49.996
tors. eta vs tors. theta energy: -103.784
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -1213.107630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.107630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.363686 (E_RNA)
where:
Base-Base interactions energy: -881.252
where: short stacking energy: -367.729
Base-Backbone interact. energy: -1.551
local terms energy: -331.559998
where:
bonds (distance) C4'-P energy: -59.985
bonds (distance) P-C4' energy: -56.759
flat angles C4'-P-C4' energy: -65.584
flat angles P-C4'-P energy: -42.239
tors. eta vs tors. theta energy: -106.993
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: 4, replica: 7
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -1143.998252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.998252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.482786 (E_RNA)
where:
Base-Base interactions energy: -826.937
where: short stacking energy: -348.592
Base-Backbone interact. energy: 0.951
local terms energy: -319.497186
where:
bonds (distance) C4'-P energy: -57.191
bonds (distance) P-C4' energy: -57.451
flat angles C4'-P-C4' energy: -62.956
flat angles P-C4'-P energy: -48.452
tors. eta vs tors. theta energy: -93.447
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -1130.465324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.465324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.859199 (E_RNA)
where:
Base-Base interactions energy: -819.447
where: short stacking energy: -338.617
Base-Backbone interact. energy: 4.666
local terms energy: -317.078522
where:
bonds (distance) C4'-P energy: -44.242
bonds (distance) P-C4' energy: -57.867
flat angles C4'-P-C4' energy: -67.959
flat angles P-C4'-P energy: -52.210
tors. eta vs tors. theta energy: -94.800
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: 8
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -1103.031902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.031902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.708452 (E_RNA)
where:
Base-Base interactions energy: -799.359
where: short stacking energy: -329.307
Base-Backbone interact. energy: -1.754
local terms energy: -303.595554
where:
bonds (distance) C4'-P energy: -48.905
bonds (distance) P-C4' energy: -47.303
flat angles C4'-P-C4' energy: -70.572
flat angles P-C4'-P energy: -43.425
tors. eta vs tors. theta energy: -93.391
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -1113.575557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.575557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.650690 (E_RNA)
where:
Base-Base interactions energy: -812.668
where: short stacking energy: -328.255
Base-Backbone interact. energy: -2.224
local terms energy: -299.759516
where:
bonds (distance) C4'-P energy: -46.853
bonds (distance) P-C4' energy: -49.229
flat angles C4'-P-C4' energy: -63.262
flat angles P-C4'-P energy: -50.246
tors. eta vs tors. theta energy: -90.170
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -1088.860071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.860071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.256093 (E_RNA)
where:
Base-Base interactions energy: -779.851
where: short stacking energy: -325.072
Base-Backbone interact. energy: 0.365
local terms energy: -309.769350
where:
bonds (distance) C4'-P energy: -52.822
bonds (distance) P-C4' energy: -54.834
flat angles C4'-P-C4' energy: -69.543
flat angles P-C4'-P energy: -44.328
tors. eta vs tors. theta energy: -88.243
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: 9, replica: 1
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -1018.990196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.990196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.721729 (E_RNA)
where:
Base-Base interactions energy: -744.063
where: short stacking energy: -301.242
Base-Backbone interact. energy: -0.794
local terms energy: -282.865197
where:
bonds (distance) C4'-P energy: -45.186
bonds (distance) P-C4' energy: -55.525
flat angles C4'-P-C4' energy: -56.555
flat angles P-C4'-P energy: -39.040
tors. eta vs tors. theta energy: -86.559
Dist. restrs. and SS energy: 8.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -921.657730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.657730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.575045 (E_RNA)
where:
Base-Base interactions energy: -671.819
where: short stacking energy: -270.983
Base-Backbone interact. energy: -0.207
local terms energy: -252.549904
where:
bonds (distance) C4'-P energy: -40.633
bonds (distance) P-C4' energy: -56.942
flat angles C4'-P-C4' energy: -50.262
flat angles P-C4'-P energy: -30.485
tors. eta vs tors. theta energy: -74.227
Dist. restrs. and SS energy: 2.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -1253.898573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.898573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.876538 (E_RNA)
where:
Base-Base interactions energy: -885.235
where: short stacking energy: -381.368
Base-Backbone interact. energy: -1.727
local terms energy: -367.914039
where:
bonds (distance) C4'-P energy: -66.321
bonds (distance) P-C4' energy: -69.298
flat angles C4'-P-C4' energy: -70.851
flat angles P-C4'-P energy: -50.500
tors. eta vs tors. theta energy: -110.944
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -1243.191222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.191222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.735109 (E_RNA)
where:
Base-Base interactions energy: -903.843
where: short stacking energy: -364.776
Base-Backbone interact. energy: 0.402
local terms energy: -340.294732
where:
bonds (distance) C4'-P energy: -63.415
bonds (distance) P-C4' energy: -53.962
flat angles C4'-P-C4' energy: -72.333
flat angles P-C4'-P energy: -45.501
tors. eta vs tors. theta energy: -105.084
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: 2
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -1232.629212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.629212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.743754 (E_RNA)
where:
Base-Base interactions energy: -870.707
where: short stacking energy: -366.890
Base-Backbone interact. energy: -0.436
local terms energy: -362.600856
where:
bonds (distance) C4'-P energy: -60.020
bonds (distance) P-C4' energy: -64.671
flat angles C4'-P-C4' energy: -77.733
flat angles P-C4'-P energy: -45.632
tors. eta vs tors. theta energy: -114.544
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -1135.474332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.474332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.865584 (E_RNA)
where:
Base-Base interactions energy: -812.258
where: short stacking energy: -345.755
Base-Backbone interact. energy: 0.796
local terms energy: -324.402948
where:
bonds (distance) C4'-P energy: -51.929
bonds (distance) P-C4' energy: -55.890
flat angles C4'-P-C4' energy: -70.334
flat angles P-C4'-P energy: -50.001
tors. eta vs tors. theta energy: -96.250
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -1143.122335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.122335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.186935 (E_RNA)
where:
Base-Base interactions energy: -828.326
where: short stacking energy: -338.872
Base-Backbone interact. energy: -1.048
local terms energy: -314.813459
where:
bonds (distance) C4'-P energy: -59.143
bonds (distance) P-C4' energy: -57.252
flat angles C4'-P-C4' energy: -67.054
flat angles P-C4'-P energy: -41.704
tors. eta vs tors. theta energy: -89.661
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -1161.196404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.196404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.417023 (E_RNA)
where:
Base-Base interactions energy: -821.490
where: short stacking energy: -359.833
Base-Backbone interact. energy: -0.648
local terms energy: -340.279455
where:
bonds (distance) C4'-P energy: -63.521
bonds (distance) P-C4' energy: -58.471
flat angles C4'-P-C4' energy: -63.853
flat angles P-C4'-P energy: -47.205
tors. eta vs tors. theta energy: -107.230
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -1088.034954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.034954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.605103 (E_RNA)
where:
Base-Base interactions energy: -792.144
where: short stacking energy: -320.932
Base-Backbone interact. energy: 0.047
local terms energy: -298.508147
where:
bonds (distance) C4'-P energy: -47.882
bonds (distance) P-C4' energy: -46.336
flat angles C4'-P-C4' energy: -67.043
flat angles P-C4'-P energy: -49.957
tors. eta vs tors. theta energy: -87.290
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: 8, replica: 5
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -1064.813925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.813925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.640066 (E_RNA)
where:
Base-Base interactions energy: -768.920
where: short stacking energy: -327.393
Base-Backbone interact. energy: -0.579
local terms energy: -297.141391
where:
bonds (distance) C4'-P energy: -57.408
bonds (distance) P-C4' energy: -46.782
flat angles C4'-P-C4' energy: -63.796
flat angles P-C4'-P energy: -39.546
tors. eta vs tors. theta energy: -89.610
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -1034.414981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.414981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.605724 (E_RNA)
where:
Base-Base interactions energy: -760.974
where: short stacking energy: -297.468
Base-Backbone interact. energy: -0.629
local terms energy: -281.003189
where:
bonds (distance) C4'-P energy: -46.888
bonds (distance) P-C4' energy: -50.093
flat angles C4'-P-C4' energy: -53.601
flat angles P-C4'-P energy: -44.975
tors. eta vs tors. theta energy: -85.447
Dist. restrs. and SS energy: 8.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -963.083388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.083388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.786969 (E_RNA)
where:
Base-Base interactions energy: -696.768
where: short stacking energy: -278.938
Base-Backbone interact. energy: -1.828
local terms energy: -270.191061
where:
bonds (distance) C4'-P energy: -44.082
bonds (distance) P-C4' energy: -52.401
flat angles C4'-P-C4' energy: -56.123
flat angles P-C4'-P energy: -39.377
tors. eta vs tors. theta energy: -78.208
Dist. restrs. and SS energy: 5.704 (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: 4
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1279.904691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.904691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.599993 (E_RNA)
where:
Base-Base interactions energy: -913.350
where: short stacking energy: -369.742
Base-Backbone interact. energy: -1.140
local terms energy: -366.109965
where:
bonds (distance) C4'-P energy: -61.882
bonds (distance) P-C4' energy: -65.765
flat angles C4'-P-C4' energy: -76.831
flat angles P-C4'-P energy: -56.903
tors. eta vs tors. theta energy: -104.729
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: 2, replica: 6
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1246.508214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.508214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.008570 (E_RNA)
where:
Base-Base interactions energy: -892.974
where: short stacking energy: -369.106
Base-Backbone interact. energy: -0.398
local terms energy: -353.636318
where:
bonds (distance) C4'-P energy: -59.252
bonds (distance) P-C4' energy: -61.309
flat angles C4'-P-C4' energy: -73.907
flat angles P-C4'-P energy: -53.524
tors. eta vs tors. theta energy: -105.645
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: 2
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -1217.318277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.318277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.191570 (E_RNA)
where:
Base-Base interactions energy: -876.477
where: short stacking energy: -370.028
Base-Backbone interact. energy: -1.693
local terms energy: -340.021735
where:
bonds (distance) C4'-P energy: -52.761
bonds (distance) P-C4' energy: -62.028
flat angles C4'-P-C4' energy: -72.026
flat angles P-C4'-P energy: -45.354
tors. eta vs tors. theta energy: -107.852
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: 4, replica: 7
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -1170.890705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.890705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.187685 (E_RNA)
where:
Base-Base interactions energy: -847.728
where: short stacking energy: -375.560
Base-Backbone interact. energy: 0.951
local terms energy: -325.411252
where:
bonds (distance) C4'-P energy: -58.361
bonds (distance) P-C4' energy: -60.508
flat angles C4'-P-C4' energy: -69.711
flat angles P-C4'-P energy: -35.339
tors. eta vs tors. theta energy: -101.493
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -1175.131494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.131494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.813336 (E_RNA)
where:
Base-Base interactions energy: -850.281
where: short stacking energy: -339.891
Base-Backbone interact. energy: -1.279
local terms energy: -324.253434
where:
bonds (distance) C4'-P energy: -50.995
bonds (distance) P-C4' energy: -50.257
flat angles C4'-P-C4' energy: -76.314
flat angles P-C4'-P energy: -43.768
tors. eta vs tors. theta energy: -102.919
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -1110.893740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.893740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.563458 (E_RNA)
where:
Base-Base interactions energy: -793.595
where: short stacking energy: -328.175
Base-Backbone interact. energy: -2.295
local terms energy: -315.673807
where:
bonds (distance) C4'-P energy: -51.770
bonds (distance) P-C4' energy: -52.952
flat angles C4'-P-C4' energy: -65.530
flat angles P-C4'-P energy: -51.367
tors. eta vs tors. theta energy: -94.055
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: 7, replica: 5
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -1076.726024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.726024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.887503 (E_RNA)
where:
Base-Base interactions energy: -771.369
where: short stacking energy: -319.292
Base-Backbone interact. energy: 3.652
local terms energy: -312.170716
where:
bonds (distance) C4'-P energy: -50.152
bonds (distance) P-C4' energy: -59.154
flat angles C4'-P-C4' energy: -71.758
flat angles P-C4'-P energy: -44.734
tors. eta vs tors. theta energy: -86.373
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -1059.020495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.020495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.716295 (E_RNA)
where:
Base-Base interactions energy: -757.983
where: short stacking energy: -302.821
Base-Backbone interact. energy: -2.416
local terms energy: -299.317786
where:
bonds (distance) C4'-P energy: -44.035
bonds (distance) P-C4' energy: -60.398
flat angles C4'-P-C4' energy: -67.923
flat angles P-C4'-P energy: -42.639
tors. eta vs tors. theta energy: -84.322
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: 1
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -1003.943305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.943305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.194476 (E_RNA)
where:
Base-Base interactions energy: -731.821
where: short stacking energy: -297.866
Base-Backbone interact. energy: 1.273
local terms energy: -280.646335
where:
bonds (distance) C4'-P energy: -45.891
bonds (distance) P-C4' energy: -48.300
flat angles C4'-P-C4' energy: -62.067
flat angles P-C4'-P energy: -38.082
tors. eta vs tors. theta energy: -86.306
Dist. restrs. and SS energy: 7.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -982.087598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.087598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.639261 (E_RNA)
where:
Base-Base interactions energy: -703.315
where: short stacking energy: -278.341
Base-Backbone interact. energy: 0.119
local terms energy: -284.443455
where:
bonds (distance) C4'-P energy: -57.025
bonds (distance) P-C4' energy: -52.332
flat angles C4'-P-C4' energy: -60.945
flat angles P-C4'-P energy: -27.790
tors. eta vs tors. theta energy: -86.352
Dist. restrs. and SS energy: 5.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1256.547273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.547273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.071567 (E_RNA)
where:
Base-Base interactions energy: -915.115
where: short stacking energy: -373.687
Base-Backbone interact. energy: -1.841
local terms energy: -340.115411
where:
bonds (distance) C4'-P energy: -54.410
bonds (distance) P-C4' energy: -57.278
flat angles C4'-P-C4' energy: -74.417
flat angles P-C4'-P energy: -49.373
tors. eta vs tors. theta energy: -104.637
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: 2, replica: 2
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -1238.654417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.654417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.538365 (E_RNA)
where:
Base-Base interactions energy: -871.760
where: short stacking energy: -377.972
Base-Backbone interact. energy: -0.147
local terms energy: -367.632294
where:
bonds (distance) C4'-P energy: -58.479
bonds (distance) P-C4' energy: -68.268
flat angles C4'-P-C4' energy: -73.554
flat angles P-C4'-P energy: -54.066
tors. eta vs tors. theta energy: -113.266
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: 6
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -1238.130387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.130387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.665325 (E_RNA)
where:
Base-Base interactions energy: -875.104
where: short stacking energy: -378.021
Base-Backbone interact. energy: -0.123
local terms energy: -363.438616
where:
bonds (distance) C4'-P energy: -69.077
bonds (distance) P-C4' energy: -63.622
flat angles C4'-P-C4' energy: -68.117
flat angles P-C4'-P energy: -51.437
tors. eta vs tors. theta energy: -111.186
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: 3
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -1186.021886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.021886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.053541 (E_RNA)
where:
Base-Base interactions energy: -849.578
where: short stacking energy: -363.060
Base-Backbone interact. energy: 0.576
local terms energy: -338.051179
where:
bonds (distance) C4'-P energy: -47.607
bonds (distance) P-C4' energy: -59.285
flat angles C4'-P-C4' energy: -76.851
flat angles P-C4'-P energy: -51.747
tors. eta vs tors. theta energy: -102.561
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -1134.110546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.110546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.842471 (E_RNA)
where:
Base-Base interactions energy: -820.042
where: short stacking energy: -351.468
Base-Backbone interact. energy: 0.357
local terms energy: -315.157312
where:
bonds (distance) C4'-P energy: -53.524
bonds (distance) P-C4' energy: -63.176
flat angles C4'-P-C4' energy: -62.244
flat angles P-C4'-P energy: -38.780
tors. eta vs tors. theta energy: -97.433
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: 6, replica: 10
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -1122.104909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.104909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.440316 (E_RNA)
where:
Base-Base interactions energy: -821.116
where: short stacking energy: -352.413
Base-Backbone interact. energy: 3.200
local terms energy: -305.525222
where:
bonds (distance) C4'-P energy: -55.295
bonds (distance) P-C4' energy: -51.398
flat angles C4'-P-C4' energy: -67.639
flat angles P-C4'-P energy: -35.685
tors. eta vs tors. theta energy: -95.508
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -1100.587134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.587134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.481716 (E_RNA)
where:
Base-Base interactions energy: -803.247
where: short stacking energy: -332.427
Base-Backbone interact. energy: 2.035
local terms energy: -300.269355
where:
bonds (distance) C4'-P energy: -55.150
bonds (distance) P-C4' energy: -45.158
flat angles C4'-P-C4' energy: -66.999
flat angles P-C4'-P energy: -39.806
tors. eta vs tors. theta energy: -93.156
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: 8
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -1055.214173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.214173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.507862 (E_RNA)
where:
Base-Base interactions energy: -766.472
where: short stacking energy: -321.871
Base-Backbone interact. energy: -2.314
local terms energy: -289.721867
where:
bonds (distance) C4'-P energy: -33.430
bonds (distance) P-C4' energy: -55.343
flat angles C4'-P-C4' energy: -67.923
flat angles P-C4'-P energy: -40.224
tors. eta vs tors. theta energy: -92.802
Dist. restrs. and SS energy: 3.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -1023.375163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.375163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.088846 (E_RNA)
where:
Base-Base interactions energy: -729.435
where: short stacking energy: -306.695
Base-Backbone interact. energy: -1.469
local terms energy: -301.184480
where:
bonds (distance) C4'-P energy: -53.142
bonds (distance) P-C4' energy: -55.614
flat angles C4'-P-C4' energy: -62.485
flat angles P-C4'-P energy: -42.992
tors. eta vs tors. theta energy: -86.952
Dist. restrs. and SS energy: 8.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -956.254207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.254207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.757998 (E_RNA)
where:
Base-Base interactions energy: -698.300
where: short stacking energy: -274.229
Base-Backbone interact. energy: 2.392
local terms energy: -261.850361
where:
bonds (distance) C4'-P energy: -45.226
bonds (distance) P-C4' energy: -48.306
flat angles C4'-P-C4' energy: -56.702
flat angles P-C4'-P energy: -32.168
tors. eta vs tors. theta energy: -79.449
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: 1, replica: 4
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1263.696413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.696413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.261900 (E_RNA)
where:
Base-Base interactions energy: -915.082
where: short stacking energy: -373.713
Base-Backbone interact. energy: -0.903
local terms energy: -348.276799
where:
bonds (distance) C4'-P energy: -65.345
bonds (distance) P-C4' energy: -60.188
flat angles C4'-P-C4' energy: -68.421
flat angles P-C4'-P energy: -50.793
tors. eta vs tors. theta energy: -103.530
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: 2
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -1226.504873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.504873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.975763 (E_RNA)
where:
Base-Base interactions energy: -875.609
where: short stacking energy: -370.184
Base-Backbone interact. energy: -0.306
local terms energy: -351.060826
where:
bonds (distance) C4'-P energy: -49.833
bonds (distance) P-C4' energy: -60.824
flat angles C4'-P-C4' energy: -72.986
flat angles P-C4'-P energy: -56.419
tors. eta vs tors. theta energy: -110.998
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: 3
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -1199.305708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.305708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.566075 (E_RNA)
where:
Base-Base interactions energy: -869.734
where: short stacking energy: -361.299
Base-Backbone interact. energy: -1.433
local terms energy: -329.398587
where:
bonds (distance) C4'-P energy: -49.319
bonds (distance) P-C4' energy: -58.081
flat angles C4'-P-C4' energy: -74.451
flat angles P-C4'-P energy: -44.192
tors. eta vs tors. theta energy: -103.355
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: 6
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -1193.334255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.334255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.505267 (E_RNA)
where:
Base-Base interactions energy: -870.460
where: short stacking energy: -362.337
Base-Backbone interact. energy: -0.982
local terms energy: -323.063310
where:
bonds (distance) C4'-P energy: -56.408
bonds (distance) P-C4' energy: -48.872
flat angles C4'-P-C4' energy: -65.774
flat angles P-C4'-P energy: -38.391
tors. eta vs tors. theta energy: -113.618
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: 5, replica: 7
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -1125.839287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.839287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.485113 (E_RNA)
where:
Base-Base interactions energy: -821.346
where: short stacking energy: -346.694
Base-Backbone interact. energy: -0.039
local terms energy: -305.100249
where:
bonds (distance) C4'-P energy: -53.015
bonds (distance) P-C4' energy: -49.598
flat angles C4'-P-C4' energy: -54.912
flat angles P-C4'-P energy: -49.229
tors. eta vs tors. theta energy: -98.346
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: 10
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -1101.281970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.281970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.732481 (E_RNA)
where:
Base-Base interactions energy: -795.029
where: short stacking energy: -335.863
Base-Backbone interact. energy: -0.309
local terms energy: -310.393957
where:
bonds (distance) C4'-P energy: -51.267
bonds (distance) P-C4' energy: -51.048
flat angles C4'-P-C4' energy: -67.156
flat angles P-C4'-P energy: -48.731
tors. eta vs tors. theta energy: -92.192
Dist. restrs. and SS energy: 4.451 (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: 5
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -1108.660349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.660349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.080635 (E_RNA)
where:
Base-Base interactions energy: -803.626
where: short stacking energy: -325.843
Base-Backbone interact. energy: -1.233
local terms energy: -305.221748
where:
bonds (distance) C4'-P energy: -57.568
bonds (distance) P-C4' energy: -50.771
flat angles C4'-P-C4' energy: -65.248
flat angles P-C4'-P energy: -37.362
tors. eta vs tors. theta energy: -94.273
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: 8, replica: 8
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -1035.482220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.482220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.106116 (E_RNA)
where:
Base-Base interactions energy: -747.964
where: short stacking energy: -310.752
Base-Backbone interact. energy: 0.498
local terms energy: -289.639802
where:
bonds (distance) C4'-P energy: -46.184
bonds (distance) P-C4' energy: -51.066
flat angles C4'-P-C4' energy: -63.277
flat angles P-C4'-P energy: -42.724
tors. eta vs tors. theta energy: -86.389
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -1008.103359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.103359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.827142 (E_RNA)
where:
Base-Base interactions energy: -744.364
where: short stacking energy: -315.544
Base-Backbone interact. energy: -0.204
local terms energy: -267.258881
where:
bonds (distance) C4'-P energy: -32.751
bonds (distance) P-C4' energy: -46.240
flat angles C4'-P-C4' energy: -58.062
flat angles P-C4'-P energy: -42.025
tors. eta vs tors. theta energy: -88.180
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: 10, replica: 9
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -995.158888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.158888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.656999 (E_RNA)
where:
Base-Base interactions energy: -733.734
where: short stacking energy: -286.090
Base-Backbone interact. energy: -1.940
local terms energy: -260.983084
where:
bonds (distance) C4'-P energy: -37.178
bonds (distance) P-C4' energy: -45.527
flat angles C4'-P-C4' energy: -65.959
flat angles P-C4'-P energy: -35.110
tors. eta vs tors. theta energy: -77.209
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: 1, replica: 4
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1274.028037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.028037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.420054 (E_RNA)
where:
Base-Base interactions energy: -916.539
where: short stacking energy: -366.848
Base-Backbone interact. energy: -0.846
local terms energy: -357.034882
where:
bonds (distance) C4'-P energy: -58.245
bonds (distance) P-C4' energy: -62.413
flat angles C4'-P-C4' energy: -76.040
flat angles P-C4'-P energy: -52.105
tors. eta vs tors. theta energy: -108.232
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1235.443244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.443244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.906982 (E_RNA)
where:
Base-Base interactions energy: -886.878
where: short stacking energy: -379.413
Base-Backbone interact. energy: -0.008
local terms energy: -349.020510
where:
bonds (distance) C4'-P energy: -59.820
bonds (distance) P-C4' energy: -54.998
flat angles C4'-P-C4' energy: -72.131
flat angles P-C4'-P energy: -47.533
tors. eta vs tors. theta energy: -114.540
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -1199.530822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.530822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.156162 (E_RNA)
where:
Base-Base interactions energy: -868.113
where: short stacking energy: -345.912
Base-Backbone interact. energy: -0.121
local terms energy: -331.921765
where:
bonds (distance) C4'-P energy: -51.591
bonds (distance) P-C4' energy: -59.215
flat angles C4'-P-C4' energy: -72.397
flat angles P-C4'-P energy: -48.643
tors. eta vs tors. theta energy: -100.075
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: 6
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -1196.239960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.239960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.972408 (E_RNA)
where:
Base-Base interactions energy: -873.025
where: short stacking energy: -358.049
Base-Backbone interact. energy: -0.019
local terms energy: -323.928583
where:
bonds (distance) C4'-P energy: -48.339
bonds (distance) P-C4' energy: -56.140
flat angles C4'-P-C4' energy: -69.929
flat angles P-C4'-P energy: -37.789
tors. eta vs tors. theta energy: -111.732
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -1133.369594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.369594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.945938 (E_RNA)
where:
Base-Base interactions energy: -833.482
where: short stacking energy: -341.745
Base-Backbone interact. energy: 3.777
local terms energy: -304.241433
where:
bonds (distance) C4'-P energy: -43.772
bonds (distance) P-C4' energy: -50.347
flat angles C4'-P-C4' energy: -65.197
flat angles P-C4'-P energy: -50.716
tors. eta vs tors. theta energy: -94.209
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: 5
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -1123.589787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.589787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.885025 (E_RNA)
where:
Base-Base interactions energy: -807.765
where: short stacking energy: -338.171
Base-Backbone interact. energy: -0.393
local terms energy: -316.727602
where:
bonds (distance) C4'-P energy: -47.817
bonds (distance) P-C4' energy: -71.543
flat angles C4'-P-C4' energy: -64.074
flat angles P-C4'-P energy: -38.487
tors. eta vs tors. theta energy: -94.807
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -1100.160702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.160702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.626681 (E_RNA)
where:
Base-Base interactions energy: -787.236
where: short stacking energy: -338.291
Base-Backbone interact. energy: -0.358
local terms energy: -314.032347
where:
bonds (distance) C4'-P energy: -52.295
bonds (distance) P-C4' energy: -54.438
flat angles C4'-P-C4' energy: -73.612
flat angles P-C4'-P energy: -34.787
tors. eta vs tors. theta energy: -98.900
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: 8
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -1081.333214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.333214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.947712 (E_RNA)
where:
Base-Base interactions energy: -782.213
where: short stacking energy: -325.008
Base-Backbone interact. energy: -3.166
local terms energy: -297.569428
where:
bonds (distance) C4'-P energy: -62.768
bonds (distance) P-C4' energy: -47.646
flat angles C4'-P-C4' energy: -65.559
flat angles P-C4'-P energy: -33.828
tors. eta vs tors. theta energy: -87.768
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -1024.731692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.731692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.333179 (E_RNA)
where:
Base-Base interactions energy: -742.314
where: short stacking energy: -305.087
Base-Backbone interact. energy: -0.807
local terms energy: -283.212377
where:
bonds (distance) C4'-P energy: -52.931
bonds (distance) P-C4' energy: -45.264
flat angles C4'-P-C4' energy: -60.399
flat angles P-C4'-P energy: -41.068
tors. eta vs tors. theta energy: -83.551
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: 10, replica: 9
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -988.934530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.934530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.055470 (E_RNA)
where:
Base-Base interactions energy: -738.342
where: short stacking energy: -286.949
Base-Backbone interact. energy: -0.618
local terms energy: -253.094951
where:
bonds (distance) C4'-P energy: -35.856
bonds (distance) P-C4' energy: -39.087
flat angles C4'-P-C4' energy: -55.823
flat angles P-C4'-P energy: -42.400
tors. eta vs tors. theta energy: -79.930
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1272.149829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.149829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.665964 (E_RNA)
where:
Base-Base interactions energy: -910.362
where: short stacking energy: -370.447
Base-Backbone interact. energy: -1.136
local terms energy: -361.167361
where:
bonds (distance) C4'-P energy: -66.250
bonds (distance) P-C4' energy: -66.576
flat angles C4'-P-C4' energy: -71.189
flat angles P-C4'-P energy: -51.516
tors. eta vs tors. theta energy: -105.637
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: 2, replica: 2
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -1231.107612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.107612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.982474 (E_RNA)
where:
Base-Base interactions energy: -867.319
where: short stacking energy: -368.737
Base-Backbone interact. energy: -0.117
local terms energy: -364.546707
where:
bonds (distance) C4'-P energy: -60.388
bonds (distance) P-C4' energy: -67.164
flat angles C4'-P-C4' energy: -71.148
flat angles P-C4'-P energy: -52.697
tors. eta vs tors. theta energy: -113.150
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: 142
Temperature: 1.000000
Total energy: -1230.270353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.270353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.830598 (E_RNA)
where:
Base-Base interactions energy: -878.475
where: short stacking energy: -377.225
Base-Backbone interact. energy: -1.112
local terms energy: -351.244152
where:
bonds (distance) C4'-P energy: -57.298
bonds (distance) P-C4' energy: -60.441
flat angles C4'-P-C4' energy: -77.195
flat angles P-C4'-P energy: -46.159
tors. eta vs tors. theta energy: -110.150
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: 142
Temperature: 1.050000
Total energy: -1197.586790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.586790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.473296 (E_RNA)
where:
Base-Base interactions energy: -859.367
where: short stacking energy: -354.563
Base-Backbone interact. energy: -0.728
local terms energy: -338.378101
where:
bonds (distance) C4'-P energy: -58.987
bonds (distance) P-C4' energy: -58.645
flat angles C4'-P-C4' energy: -66.085
flat angles P-C4'-P energy: -51.052
tors. eta vs tors. theta energy: -103.610
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: 5, replica: 7
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -1119.062826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.062826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.573804 (E_RNA)
where:
Base-Base interactions energy: -804.541
where: short stacking energy: -328.993
Base-Backbone interact. energy: 0.053
local terms energy: -316.085708
where:
bonds (distance) C4'-P energy: -56.798
bonds (distance) P-C4' energy: -65.533
flat angles C4'-P-C4' energy: -65.208
flat angles P-C4'-P energy: -34.393
tors. eta vs tors. theta energy: -94.153
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -1123.113566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.113566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.317200 (E_RNA)
where:
Base-Base interactions energy: -805.754
where: short stacking energy: -331.993
Base-Backbone interact. energy: -0.807
local terms energy: -317.755783
where:
bonds (distance) C4'-P energy: -58.043
bonds (distance) P-C4' energy: -53.610
flat angles C4'-P-C4' energy: -71.439
flat angles P-C4'-P energy: -46.942
tors. eta vs tors. theta energy: -87.721
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: 7, replica: 8
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -1079.172410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.172410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.586320 (E_RNA)
where:
Base-Base interactions energy: -781.817
where: short stacking energy: -312.600
Base-Backbone interact. energy: -1.054
local terms energy: -299.715780
where:
bonds (distance) C4'-P energy: -46.781
bonds (distance) P-C4' energy: -55.571
flat angles C4'-P-C4' energy: -56.231
flat angles P-C4'-P energy: -48.396
tors. eta vs tors. theta energy: -92.737
Dist. restrs. and SS energy: 3.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -1086.980101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.980101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.904629 (E_RNA)
where:
Base-Base interactions energy: -772.232
where: short stacking energy: -312.049
Base-Backbone interact. energy: -1.278
local terms energy: -315.394973
where:
bonds (distance) C4'-P energy: -56.043
bonds (distance) P-C4' energy: -51.089
flat angles C4'-P-C4' energy: -61.944
flat angles P-C4'-P energy: -47.519
tors. eta vs tors. theta energy: -98.799
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -1017.046832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.046832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.786447 (E_RNA)
where:
Base-Base interactions energy: -753.695
where: short stacking energy: -315.501
Base-Backbone interact. energy: 4.441
local terms energy: -270.532943
where:
bonds (distance) C4'-P energy: -56.620
bonds (distance) P-C4' energy: -38.490
flat angles C4'-P-C4' energy: -53.615
flat angles P-C4'-P energy: -36.293
tors. eta vs tors. theta energy: -85.515
Dist. restrs. and SS energy: 2.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -999.344005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.344005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.090595 (E_RNA)
where:
Base-Base interactions energy: -739.756
where: short stacking energy: -285.390
Base-Backbone interact. energy: -2.196
local terms energy: -263.138716
where:
bonds (distance) C4'-P energy: -44.751
bonds (distance) P-C4' energy: -29.318
flat angles C4'-P-C4' energy: -51.661
flat angles P-C4'-P energy: -44.367
tors. eta vs tors. theta energy: -93.041
Dist. restrs. and SS energy: 5.747 (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: 4
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1271.292982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.292982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.855387 (E_RNA)
where:
Base-Base interactions energy: -920.474
where: short stacking energy: -375.583
Base-Backbone interact. energy: -1.403
local terms energy: -349.978374
where:
bonds (distance) C4'-P energy: -58.604
bonds (distance) P-C4' energy: -67.799
flat angles C4'-P-C4' energy: -70.302
flat angles P-C4'-P energy: -46.845
tors. eta vs tors. theta energy: -106.429
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: 143
Temperature: 0.950000
Total energy: -1240.250711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.250711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.242402 (E_RNA)
where:
Base-Base interactions energy: -900.505
where: short stacking energy: -389.063
Base-Backbone interact. energy: -0.862
local terms energy: -339.875626
where:
bonds (distance) C4'-P energy: -54.275
bonds (distance) P-C4' energy: -55.020
flat angles C4'-P-C4' energy: -71.686
flat angles P-C4'-P energy: -47.562
tors. eta vs tors. theta energy: -111.332
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: 3, replica: 2
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -1202.004988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.004988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.149892 (E_RNA)
where:
Base-Base interactions energy: -848.327
where: short stacking energy: -372.680
Base-Backbone interact. energy: -1.826
local terms energy: -352.996280
where:
bonds (distance) C4'-P energy: -50.944
bonds (distance) P-C4' energy: -65.951
flat angles C4'-P-C4' energy: -75.231
flat angles P-C4'-P energy: -49.693
tors. eta vs tors. theta energy: -111.178
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: 4, replica: 3
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -1178.770659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.770659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.326748 (E_RNA)
where:
Base-Base interactions energy: -859.755
where: short stacking energy: -352.306
Base-Backbone interact. energy: -1.769
local terms energy: -317.802630
where:
bonds (distance) C4'-P energy: -47.846
bonds (distance) P-C4' energy: -60.208
flat angles C4'-P-C4' energy: -68.922
flat angles P-C4'-P energy: -35.118
tors. eta vs tors. theta energy: -105.709
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: 7
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -1103.210996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.210996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.669190 (E_RNA)
where:
Base-Base interactions energy: -799.813
where: short stacking energy: -336.452
Base-Backbone interact. energy: 2.188
local terms energy: -307.044046
where:
bonds (distance) C4'-P energy: -50.259
bonds (distance) P-C4' energy: -57.547
flat angles C4'-P-C4' energy: -72.094
flat angles P-C4'-P energy: -37.887
tors. eta vs tors. theta energy: -89.256
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -1119.939960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.939960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.424376 (E_RNA)
where:
Base-Base interactions energy: -818.014
where: short stacking energy: -341.348
Base-Backbone interact. energy: 2.066
local terms energy: -305.476143
where:
bonds (distance) C4'-P energy: -50.250
bonds (distance) P-C4' energy: -51.706
flat angles C4'-P-C4' energy: -65.086
flat angles P-C4'-P energy: -43.910
tors. eta vs tors. theta energy: -94.524
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: 7, replica: 8
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -1083.750006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.750006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.413958 (E_RNA)
where:
Base-Base interactions energy: -787.235
where: short stacking energy: -311.453
Base-Backbone interact. energy: -1.103
local terms energy: -297.075981
where:
bonds (distance) C4'-P energy: -54.581
bonds (distance) P-C4' energy: -57.303
flat angles C4'-P-C4' energy: -60.969
flat angles P-C4'-P energy: -39.420
tors. eta vs tors. theta energy: -84.803
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: 8, replica: 10
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -1075.994737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.994737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.847832 (E_RNA)
where:
Base-Base interactions energy: -784.044
where: short stacking energy: -337.729
Base-Backbone interact. energy: 0.095
local terms energy: -294.898603
where:
bonds (distance) C4'-P energy: -47.914
bonds (distance) P-C4' energy: -45.782
flat angles C4'-P-C4' energy: -63.916
flat angles P-C4'-P energy: -43.823
tors. eta vs tors. theta energy: -93.463
Dist. restrs. and SS energy: 2.853 (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: 9
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -1032.075428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.075428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.798805 (E_RNA)
where:
Base-Base interactions energy: -750.357
where: short stacking energy: -304.890
Base-Backbone interact. energy: 0.314
local terms energy: -284.755427
where:
bonds (distance) C4'-P energy: -48.221
bonds (distance) P-C4' energy: -45.325
flat angles C4'-P-C4' energy: -63.777
flat angles P-C4'-P energy: -38.948
tors. eta vs tors. theta energy: -88.484
Dist. restrs. and SS energy: 2.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -970.837777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.837777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.172174 (E_RNA)
where:
Base-Base interactions energy: -714.307
where: short stacking energy: -292.895
Base-Backbone interact. energy: -1.300
local terms energy: -261.564623
where:
bonds (distance) C4'-P energy: -42.883
bonds (distance) P-C4' energy: -51.963
flat angles C4'-P-C4' energy: -46.936
flat angles P-C4'-P energy: -40.192
tors. eta vs tors. theta energy: -79.590
Dist. restrs. and SS energy: 6.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1265.209745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.209745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.628144 (E_RNA)
where:
Base-Base interactions energy: -908.423
where: short stacking energy: -373.739
Base-Backbone interact. energy: -1.379
local terms energy: -355.825623
where:
bonds (distance) C4'-P energy: -62.124
bonds (distance) P-C4' energy: -65.171
flat angles C4'-P-C4' energy: -76.639
flat angles P-C4'-P energy: -42.933
tors. eta vs tors. theta energy: -108.959
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: 2, replica: 6
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -1259.267043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.267043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.873442 (E_RNA)
where:
Base-Base interactions energy: -892.002
where: short stacking energy: -380.231
Base-Backbone interact. energy: -2.164
local terms energy: -366.707793
where:
bonds (distance) C4'-P energy: -61.068
bonds (distance) P-C4' energy: -65.785
flat angles C4'-P-C4' energy: -71.767
flat angles P-C4'-P energy: -53.919
tors. eta vs tors. theta energy: -114.169
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: 3, replica: 3
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -1195.993204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.993204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.947125 (E_RNA)
where:
Base-Base interactions energy: -868.290
where: short stacking energy: -356.998
Base-Backbone interact. energy: 0.456
local terms energy: -329.112982
where:
bonds (distance) C4'-P energy: -60.539
bonds (distance) P-C4' energy: -50.469
flat angles C4'-P-C4' energy: -67.480
flat angles P-C4'-P energy: -50.118
tors. eta vs tors. theta energy: -100.508
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: 2
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -1204.124332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.124332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.563150 (E_RNA)
where:
Base-Base interactions energy: -869.326
where: short stacking energy: -359.114
Base-Backbone interact. energy: -0.258
local terms energy: -335.979002
where:
bonds (distance) C4'-P energy: -60.210
bonds (distance) P-C4' energy: -56.750
flat angles C4'-P-C4' energy: -66.865
flat angles P-C4'-P energy: -49.798
tors. eta vs tors. theta energy: -102.356
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: 5, replica: 7
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -1123.872384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.872384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.022421 (E_RNA)
where:
Base-Base interactions energy: -803.839
where: short stacking energy: -339.884
Base-Backbone interact. energy: -0.153
local terms energy: -321.030379
where:
bonds (distance) C4'-P energy: -54.999
bonds (distance) P-C4' energy: -55.057
flat angles C4'-P-C4' energy: -69.293
flat angles P-C4'-P energy: -46.813
tors. eta vs tors. theta energy: -94.868
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: 5
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -1097.530545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.530545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.824369 (E_RNA)
where:
Base-Base interactions energy: -790.675
where: short stacking energy: -310.062
Base-Backbone interact. energy: -0.775
local terms energy: -307.374250
where:
bonds (distance) C4'-P energy: -52.336
bonds (distance) P-C4' energy: -58.184
flat angles C4'-P-C4' energy: -64.672
flat angles P-C4'-P energy: -39.446
tors. eta vs tors. theta energy: -92.737
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: 7, replica: 8
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -1081.408740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.408740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.362929 (E_RNA)
where:
Base-Base interactions energy: -788.088
where: short stacking energy: -326.582
Base-Backbone interact. energy: -0.658
local terms energy: -293.617021
where:
bonds (distance) C4'-P energy: -46.759
bonds (distance) P-C4' energy: -49.004
flat angles C4'-P-C4' energy: -64.575
flat angles P-C4'-P energy: -43.465
tors. eta vs tors. theta energy: -89.814
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: 8, replica: 10
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -1061.335339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.335339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.131149 (E_RNA)
where:
Base-Base interactions energy: -767.269
where: short stacking energy: -321.767
Base-Backbone interact. energy: 0.776
local terms energy: -297.637626
where:
bonds (distance) C4'-P energy: -44.367
bonds (distance) P-C4' energy: -47.332
flat angles C4'-P-C4' energy: -65.237
flat angles P-C4'-P energy: -46.745
tors. eta vs tors. theta energy: -93.957
Dist. restrs. and SS energy: 2.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -992.517376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.517376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.000878 (E_RNA)
where:
Base-Base interactions energy: -702.907
where: short stacking energy: -316.551
Base-Backbone interact. energy: -0.961
local terms energy: -297.133008
where:
bonds (distance) C4'-P energy: -52.108
bonds (distance) P-C4' energy: -44.020
flat angles C4'-P-C4' energy: -73.340
flat angles P-C4'-P energy: -44.525
tors. eta vs tors. theta energy: -83.140
Dist. restrs. and SS energy: 8.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -991.347109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.347109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.041244 (E_RNA)
where:
Base-Base interactions energy: -710.498
where: short stacking energy: -295.180
Base-Backbone interact. energy: 2.173
local terms energy: -286.716760
where:
bonds (distance) C4'-P energy: -50.983
bonds (distance) P-C4' energy: -51.913
flat angles C4'-P-C4' energy: -68.617
flat angles P-C4'-P energy: -33.763
tors. eta vs tors. theta energy: -81.441
Dist. restrs. and SS energy: 3.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1276.649205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.649205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.274756 (E_RNA)
where:
Base-Base interactions energy: -909.716
where: short stacking energy: -378.558
Base-Backbone interact. energy: -1.065
local terms energy: -366.492937
where:
bonds (distance) C4'-P energy: -64.943
bonds (distance) P-C4' energy: -70.821
flat angles C4'-P-C4' energy: -74.057
flat angles P-C4'-P energy: -50.774
tors. eta vs tors. theta energy: -105.898
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: 6
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1241.606757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.606757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.139987 (E_RNA)
where:
Base-Base interactions energy: -887.175
where: short stacking energy: -367.113
Base-Backbone interact. energy: -0.120
local terms energy: -354.844566
where:
bonds (distance) C4'-P energy: -51.525
bonds (distance) P-C4' energy: -66.006
flat angles C4'-P-C4' energy: -71.999
flat angles P-C4'-P energy: -56.122
tors. eta vs tors. theta energy: -109.193
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: 3, replica: 3
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -1206.460538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.460538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.956263 (E_RNA)
where:
Base-Base interactions energy: -860.403
where: short stacking energy: -347.163
Base-Backbone interact. energy: -1.239
local terms energy: -345.314728
where:
bonds (distance) C4'-P energy: -59.441
bonds (distance) P-C4' energy: -58.780
flat angles C4'-P-C4' energy: -75.286
flat angles P-C4'-P energy: -46.671
tors. eta vs tors. theta energy: -105.137
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: 4, replica: 2
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -1209.644852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.644852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.017096 (E_RNA)
where:
Base-Base interactions energy: -862.094
where: short stacking energy: -355.607
Base-Backbone interact. energy: -1.806
local terms energy: -346.117220
where:
bonds (distance) C4'-P energy: -56.755
bonds (distance) P-C4' energy: -55.583
flat angles C4'-P-C4' energy: -73.906
flat angles P-C4'-P energy: -55.974
tors. eta vs tors. theta energy: -103.900
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: 7
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -1134.969718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.969718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.395826 (E_RNA)
where:
Base-Base interactions energy: -798.572
where: short stacking energy: -349.842
Base-Backbone interact. energy: -0.447
local terms energy: -338.377377
where:
bonds (distance) C4'-P energy: -61.547
bonds (distance) P-C4' energy: -54.965
flat angles C4'-P-C4' energy: -72.960
flat angles P-C4'-P energy: -51.050
tors. eta vs tors. theta energy: -97.855
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: 6, replica: 8
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -1089.997016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.997016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.758047 (E_RNA)
where:
Base-Base interactions energy: -790.593
where: short stacking energy: -324.295
Base-Backbone interact. energy: -2.143
local terms energy: -298.021772
where:
bonds (distance) C4'-P energy: -46.204
bonds (distance) P-C4' energy: -54.189
flat angles C4'-P-C4' energy: -65.811
flat angles P-C4'-P energy: -40.340
tors. eta vs tors. theta energy: -91.478
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -1066.419434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.419434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.831014 (E_RNA)
where:
Base-Base interactions energy: -767.988
where: short stacking energy: -319.481
Base-Backbone interact. energy: 1.476
local terms energy: -302.318542
where:
bonds (distance) C4'-P energy: -43.675
bonds (distance) P-C4' energy: -60.894
flat angles C4'-P-C4' energy: -65.692
flat angles P-C4'-P energy: -45.537
tors. eta vs tors. theta energy: -86.520
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: 8, replica: 10
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -1050.803644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.803644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.875441 (E_RNA)
where:
Base-Base interactions energy: -755.989
where: short stacking energy: -315.248
Base-Backbone interact. energy: 0.907
local terms energy: -297.793663
where:
bonds (distance) C4'-P energy: -50.782
bonds (distance) P-C4' energy: -53.823
flat angles C4'-P-C4' energy: -59.040
flat angles P-C4'-P energy: -42.082
tors. eta vs tors. theta energy: -92.067
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -1005.834741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.834741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.515856 (E_RNA)
where:
Base-Base interactions energy: -725.512
where: short stacking energy: -307.514
Base-Backbone interact. energy: -0.981
local terms energy: -286.023329
where:
bonds (distance) C4'-P energy: -31.373
bonds (distance) P-C4' energy: -54.203
flat angles C4'-P-C4' energy: -64.681
flat angles P-C4'-P energy: -45.719
tors. eta vs tors. theta energy: -90.047
Dist. restrs. and SS energy: 6.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -974.981060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.981060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.745730 (E_RNA)
where:
Base-Base interactions energy: -715.061
where: short stacking energy: -288.824
Base-Backbone interact. energy: 0.946
local terms energy: -266.630658
where:
bonds (distance) C4'-P energy: -41.439
bonds (distance) P-C4' energy: -48.210
flat angles C4'-P-C4' energy: -62.179
flat angles P-C4'-P energy: -43.993
tors. eta vs tors. theta energy: -70.809
Dist. restrs. and SS energy: 5.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1278.438851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.438851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.109523 (E_RNA)
where:
Base-Base interactions energy: -918.275
where: short stacking energy: -371.850
Base-Backbone interact. energy: -1.459
local terms energy: -359.374972
where:
bonds (distance) C4'-P energy: -59.272
bonds (distance) P-C4' energy: -67.444
flat angles C4'-P-C4' energy: -74.211
flat angles P-C4'-P energy: -53.737
tors. eta vs tors. theta energy: -104.710
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -1243.549594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.549594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.084010 (E_RNA)
where:
Base-Base interactions energy: -892.672
where: short stacking energy: -376.006
Base-Backbone interact. energy: -0.838
local terms energy: -350.573875
where:
bonds (distance) C4'-P energy: -60.043
bonds (distance) P-C4' energy: -58.405
flat angles C4'-P-C4' energy: -69.987
flat angles P-C4'-P energy: -56.097
tors. eta vs tors. theta energy: -106.042
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: 2
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -1211.726390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.726390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.184824 (E_RNA)
where:
Base-Base interactions energy: -846.927
where: short stacking energy: -367.829
Base-Backbone interact. energy: -0.330
local terms energy: -364.928650
where:
bonds (distance) C4'-P energy: -61.322
bonds (distance) P-C4' energy: -66.193
flat angles C4'-P-C4' energy: -74.444
flat angles P-C4'-P energy: -51.442
tors. eta vs tors. theta energy: -111.527
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -1162.431988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.431988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.435952 (E_RNA)
where:
Base-Base interactions energy: -830.436
where: short stacking energy: -338.532
Base-Backbone interact. energy: -0.517
local terms energy: -332.482750
where:
bonds (distance) C4'-P energy: -59.289
bonds (distance) P-C4' energy: -59.733
flat angles C4'-P-C4' energy: -70.629
flat angles P-C4'-P energy: -43.061
tors. eta vs tors. theta energy: -99.771
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -1139.834786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.834786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.779510 (E_RNA)
where:
Base-Base interactions energy: -813.686
where: short stacking energy: -360.950
Base-Backbone interact. energy: -0.257
local terms energy: -327.836244
where:
bonds (distance) C4'-P energy: -58.990
bonds (distance) P-C4' energy: -56.913
flat angles C4'-P-C4' energy: -66.872
flat angles P-C4'-P energy: -46.723
tors. eta vs tors. theta energy: -98.338
Dist. restrs. and SS energy: 1.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -1109.513850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.513850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.020189 (E_RNA)
where:
Base-Base interactions energy: -805.942
where: short stacking energy: -331.579
Base-Backbone interact. energy: 2.010
local terms energy: -306.088410
where:
bonds (distance) C4'-P energy: -51.141
bonds (distance) P-C4' energy: -56.104
flat angles C4'-P-C4' energy: -66.298
flat angles P-C4'-P energy: -44.851
tors. eta vs tors. theta energy: -87.695
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: 5
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -1070.235271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.235271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.965047 (E_RNA)
where:
Base-Base interactions energy: -776.756
where: short stacking energy: -320.181
Base-Backbone interact. energy: 0.901
local terms energy: -295.110615
where:
bonds (distance) C4'-P energy: -49.793
bonds (distance) P-C4' energy: -59.194
flat angles C4'-P-C4' energy: -61.218
flat angles P-C4'-P energy: -38.900
tors. eta vs tors. theta energy: -86.005
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: 10
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -1028.103180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.103180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.615583 (E_RNA)
where:
Base-Base interactions energy: -756.509
where: short stacking energy: -305.300
Base-Backbone interact. energy: -1.657
local terms energy: -272.449521
where:
bonds (distance) C4'-P energy: -47.461
bonds (distance) P-C4' energy: -44.965
flat angles C4'-P-C4' energy: -64.897
flat angles P-C4'-P energy: -32.026
tors. eta vs tors. theta energy: -83.099
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -990.742738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.742738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.343843 (E_RNA)
where:
Base-Base interactions energy: -732.700
where: short stacking energy: -294.166
Base-Backbone interact. energy: -0.925
local terms energy: -258.718568
where:
bonds (distance) C4'-P energy: -44.189
bonds (distance) P-C4' energy: -42.329
flat angles C4'-P-C4' energy: -55.228
flat angles P-C4'-P energy: -40.772
tors. eta vs tors. theta energy: -76.201
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: 10, replica: 1
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -1011.922830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.922830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.542244 (E_RNA)
where:
Base-Base interactions energy: -729.460
where: short stacking energy: -308.734
Base-Backbone interact. energy: -0.604
local terms energy: -286.477929
where:
bonds (distance) C4'-P energy: -40.284
bonds (distance) P-C4' energy: -52.849
flat angles C4'-P-C4' energy: -66.553
flat angles P-C4'-P energy: -36.340
tors. eta vs tors. theta energy: -90.451
Dist. restrs. and SS energy: 4.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1277.333589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.333589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.766078 (E_RNA)
where:
Base-Base interactions energy: -913.468
where: short stacking energy: -377.391
Base-Backbone interact. energy: -0.989
local terms energy: -363.309085
where:
bonds (distance) C4'-P energy: -63.751
bonds (distance) P-C4' energy: -73.028
flat angles C4'-P-C4' energy: -72.818
flat angles P-C4'-P energy: -45.969
tors. eta vs tors. theta energy: -107.743
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: 2, replica: 6
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -1243.336969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.336969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.948431 (E_RNA)
where:
Base-Base interactions energy: -876.597
where: short stacking energy: -382.565
Base-Backbone interact. energy: -0.832
local terms energy: -366.520008
where:
bonds (distance) C4'-P energy: -67.923
bonds (distance) P-C4' energy: -63.706
flat angles C4'-P-C4' energy: -67.574
flat angles P-C4'-P energy: -50.467
tors. eta vs tors. theta energy: -116.850
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -1213.826824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.826824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.451419 (E_RNA)
where:
Base-Base interactions energy: -873.171
where: short stacking energy: -359.892
Base-Backbone interact. energy: -0.374
local terms energy: -340.906194
where:
bonds (distance) C4'-P energy: -62.769
bonds (distance) P-C4' energy: -54.189
flat angles C4'-P-C4' energy: -70.385
flat angles P-C4'-P energy: -45.073
tors. eta vs tors. theta energy: -108.490
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: 3
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -1169.132130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.132130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.849189 (E_RNA)
where:
Base-Base interactions energy: -848.200
where: short stacking energy: -353.555
Base-Backbone interact. energy: -0.483
local terms energy: -321.166174
where:
bonds (distance) C4'-P energy: -59.536
bonds (distance) P-C4' energy: -55.639
flat angles C4'-P-C4' energy: -67.841
flat angles P-C4'-P energy: -44.941
tors. eta vs tors. theta energy: -93.209
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: 147
Temperature: 1.100000
Total energy: -1127.400928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.400928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.659558 (E_RNA)
where:
Base-Base interactions energy: -813.257
where: short stacking energy: -341.242
Base-Backbone interact. energy: -0.561
local terms energy: -314.841282
where:
bonds (distance) C4'-P energy: -50.226
bonds (distance) P-C4' energy: -53.022
flat angles C4'-P-C4' energy: -67.894
flat angles P-C4'-P energy: -46.214
tors. eta vs tors. theta energy: -97.485
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -1119.837621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.837621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.142929 (E_RNA)
where:
Base-Base interactions energy: -828.176
where: short stacking energy: -360.532
Base-Backbone interact. energy: 8.239
local terms energy: -301.205741
where:
bonds (distance) C4'-P energy: -45.153
bonds (distance) P-C4' energy: -46.093
flat angles C4'-P-C4' energy: -67.398
flat angles P-C4'-P energy: -43.930
tors. eta vs tors. theta energy: -98.632
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -1071.692053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.692053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.461569 (E_RNA)
where:
Base-Base interactions energy: -801.087
where: short stacking energy: -325.818
Base-Backbone interact. energy: 0.028
local terms energy: -271.402201
where:
bonds (distance) C4'-P energy: -51.204
bonds (distance) P-C4' energy: -42.561
flat angles C4'-P-C4' energy: -58.886
flat angles P-C4'-P energy: -28.503
tors. eta vs tors. theta energy: -90.249
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: 10
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -1050.494951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.494951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.544279 (E_RNA)
where:
Base-Base interactions energy: -765.205
where: short stacking energy: -316.016
Base-Backbone interact. energy: -1.452
local terms energy: -289.887729
where:
bonds (distance) C4'-P energy: -39.657
bonds (distance) P-C4' energy: -59.582
flat angles C4'-P-C4' energy: -61.189
flat angles P-C4'-P energy: -38.301
tors. eta vs tors. theta energy: -91.159
Dist. restrs. and SS energy: 6.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -1008.670721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.670721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.764276 (E_RNA)
where:
Base-Base interactions energy: -746.905
where: short stacking energy: -298.166
Base-Backbone interact. energy: 2.431
local terms energy: -266.290742
where:
bonds (distance) C4'-P energy: -33.858
bonds (distance) P-C4' energy: -54.072
flat angles C4'-P-C4' energy: -58.299
flat angles P-C4'-P energy: -34.091
tors. eta vs tors. theta energy: -85.971
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -987.489779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.489779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.571473 (E_RNA)
where:
Base-Base interactions energy: -693.201
where: short stacking energy: -284.401
Base-Backbone interact. energy: -0.058
local terms energy: -302.313196
where:
bonds (distance) C4'-P energy: -57.063
bonds (distance) P-C4' energy: -54.826
flat angles C4'-P-C4' energy: -58.903
flat angles P-C4'-P energy: -43.447
tors. eta vs tors. theta energy: -88.075
Dist. restrs. and SS energy: 8.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -1284.571146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.571146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.850084 (E_RNA)
where:
Base-Base interactions energy: -939.789
where: short stacking energy: -381.702
Base-Backbone interact. energy: -0.032
local terms energy: -345.029076
where:
bonds (distance) C4'-P energy: -57.224
bonds (distance) P-C4' energy: -62.448
flat angles C4'-P-C4' energy: -73.138
flat angles P-C4'-P energy: -44.062
tors. eta vs tors. theta energy: -108.156
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: 6
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -1250.278258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.278258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.590731 (E_RNA)
where:
Base-Base interactions energy: -895.791
where: short stacking energy: -378.128
Base-Backbone interact. energy: -0.616
local terms energy: -354.183922
where:
bonds (distance) C4'-P energy: -64.081
bonds (distance) P-C4' energy: -57.375
flat angles C4'-P-C4' energy: -70.466
flat angles P-C4'-P energy: -47.297
tors. eta vs tors. theta energy: -114.965
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -1199.273774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.273774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.246248 (E_RNA)
where:
Base-Base interactions energy: -860.739
where: short stacking energy: -363.889
Base-Backbone interact. energy: -1.264
local terms energy: -338.242860
where:
bonds (distance) C4'-P energy: -53.762
bonds (distance) P-C4' energy: -58.741
flat angles C4'-P-C4' energy: -72.264
flat angles P-C4'-P energy: -50.322
tors. eta vs tors. theta energy: -103.154
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: 148
Temperature: 1.050000
Total energy: -1196.657732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.657732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.396041 (E_RNA)
where:
Base-Base interactions energy: -847.080
where: short stacking energy: -363.255
Base-Backbone interact. energy: -0.365
local terms energy: -349.951166
where:
bonds (distance) C4'-P energy: -60.401
bonds (distance) P-C4' energy: -65.349
flat angles C4'-P-C4' energy: -70.445
flat angles P-C4'-P energy: -46.453
tors. eta vs tors. theta energy: -107.304
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: 5, replica: 7
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -1127.755631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.755631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.047427 (E_RNA)
where:
Base-Base interactions energy: -814.476
where: short stacking energy: -352.258
Base-Backbone interact. energy: 2.301
local terms energy: -317.873022
where:
bonds (distance) C4'-P energy: -57.151
bonds (distance) P-C4' energy: -55.479
flat angles C4'-P-C4' energy: -64.527
flat angles P-C4'-P energy: -41.793
tors. eta vs tors. theta energy: -98.924
Dist. restrs. and SS energy: 2.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -1126.035846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.035846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.081106 (E_RNA)
where:
Base-Base interactions energy: -832.197
where: short stacking energy: -345.354
Base-Backbone interact. energy: 4.985
local terms energy: -299.869374
where:
bonds (distance) C4'-P energy: -43.931
bonds (distance) P-C4' energy: -56.324
flat angles C4'-P-C4' energy: -68.953
flat angles P-C4'-P energy: -33.282
tors. eta vs tors. theta energy: -97.380
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: 7, replica: 10
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -1088.509831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.509831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.927392 (E_RNA)
where:
Base-Base interactions energy: -797.550
where: short stacking energy: -318.501
Base-Backbone interact. energy: -0.377
local terms energy: -292.001144
where:
bonds (distance) C4'-P energy: -47.252
bonds (distance) P-C4' energy: -52.427
flat angles C4'-P-C4' energy: -68.148
flat angles P-C4'-P energy: -41.162
tors. eta vs tors. theta energy: -83.013
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -1052.531377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.531377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.927012 (E_RNA)
where:
Base-Base interactions energy: -762.848
where: short stacking energy: -303.600
Base-Backbone interact. energy: -1.008
local terms energy: -290.071284
where:
bonds (distance) C4'-P energy: -43.453
bonds (distance) P-C4' energy: -53.939
flat angles C4'-P-C4' energy: -62.529
flat angles P-C4'-P energy: -43.990
tors. eta vs tors. theta energy: -86.160
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: 9, replica: 9
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -1049.837012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.837012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.144320 (E_RNA)
where:
Base-Base interactions energy: -756.787
where: short stacking energy: -313.599
Base-Backbone interact. energy: -0.590
local terms energy: -294.767484
where:
bonds (distance) C4'-P energy: -38.999
bonds (distance) P-C4' energy: -55.830
flat angles C4'-P-C4' energy: -64.391
flat angles P-C4'-P energy: -41.020
tors. eta vs tors. theta energy: -94.527
Dist. restrs. and SS energy: 2.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -975.974079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.974079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.137499 (E_RNA)
where:
Base-Base interactions energy: -709.735
where: short stacking energy: -305.157
Base-Backbone interact. energy: -0.736
local terms energy: -271.666890
where:
bonds (distance) C4'-P energy: -43.344
bonds (distance) P-C4' energy: -41.170
flat angles C4'-P-C4' energy: -64.337
flat angles P-C4'-P energy: -40.668
tors. eta vs tors. theta energy: -82.147
Dist. restrs. and SS energy: 6.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1276.999470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.999470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.751127 (E_RNA)
where:
Base-Base interactions energy: -926.813
where: short stacking energy: -378.006
Base-Backbone interact. energy: -0.626
local terms energy: -350.312393
where:
bonds (distance) C4'-P energy: -65.197
bonds (distance) P-C4' energy: -62.412
flat angles C4'-P-C4' energy: -70.015
flat angles P-C4'-P energy: -44.812
tors. eta vs tors. theta energy: -107.876
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: 2, replica: 6
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -1247.339929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.339929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.036768 (E_RNA)
where:
Base-Base interactions energy: -883.878
where: short stacking energy: -388.561
Base-Backbone interact. energy: -1.139
local terms energy: -363.020299
where:
bonds (distance) C4'-P energy: -65.843
bonds (distance) P-C4' energy: -70.641
flat angles C4'-P-C4' energy: -72.119
flat angles P-C4'-P energy: -43.984
tors. eta vs tors. theta energy: -110.434
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: 3, replica: 3
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -1207.216746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.216746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.037130 (E_RNA)
where:
Base-Base interactions energy: -875.162
where: short stacking energy: -365.142
Base-Backbone interact. energy: -1.161
local terms energy: -331.714275
where:
bonds (distance) C4'-P energy: -54.338
bonds (distance) P-C4' energy: -49.500
flat angles C4'-P-C4' energy: -67.545
flat angles P-C4'-P energy: -49.230
tors. eta vs tors. theta energy: -111.102
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: 2
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -1193.912581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.912581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.703528 (E_RNA)
where:
Base-Base interactions energy: -846.536
where: short stacking energy: -366.942
Base-Backbone interact. energy: -0.307
local terms energy: -347.860446
where:
bonds (distance) C4'-P energy: -52.393
bonds (distance) P-C4' energy: -59.419
flat angles C4'-P-C4' energy: -70.724
flat angles P-C4'-P energy: -54.405
tors. eta vs tors. theta energy: -110.920
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: 7
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -1096.091916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.091916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.757540 (E_RNA)
where:
Base-Base interactions energy: -787.000
where: short stacking energy: -320.023
Base-Backbone interact. energy: -0.755
local terms energy: -313.002654
where:
bonds (distance) C4'-P energy: -56.012
bonds (distance) P-C4' energy: -60.287
flat angles C4'-P-C4' energy: -60.383
flat angles P-C4'-P energy: -42.860
tors. eta vs tors. theta energy: -93.461
Dist. restrs. and SS energy: 4.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -1109.627391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.627391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.585144 (E_RNA)
where:
Base-Base interactions energy: -801.327
where: short stacking energy: -328.662
Base-Backbone interact. energy: -2.267
local terms energy: -306.991096
where:
bonds (distance) C4'-P energy: -60.797
bonds (distance) P-C4' energy: -60.728
flat angles C4'-P-C4' energy: -67.187
flat angles P-C4'-P energy: -28.141
tors. eta vs tors. theta energy: -90.137
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: 10
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -1054.659115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.659115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.222050 (E_RNA)
where:
Base-Base interactions energy: -755.422
where: short stacking energy: -314.437
Base-Backbone interact. energy: 1.698
local terms energy: -304.497713
where:
bonds (distance) C4'-P energy: -53.981
bonds (distance) P-C4' energy: -59.533
flat angles C4'-P-C4' energy: -67.901
flat angles P-C4'-P energy: -38.893
tors. eta vs tors. theta energy: -84.190
Dist. restrs. and SS energy: 3.563 (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: 5
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -1033.485962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.485962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.460389 (E_RNA)
where:
Base-Base interactions energy: -764.427
where: short stacking energy: -306.340
Base-Backbone interact. energy: -1.371
local terms energy: -268.662335
where:
bonds (distance) C4'-P energy: -47.543
bonds (distance) P-C4' energy: -43.909
flat angles C4'-P-C4' energy: -57.842
flat angles P-C4'-P energy: -39.283
tors. eta vs tors. theta energy: -80.085
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -1021.220100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.220100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.990136 (E_RNA)
where:
Base-Base interactions energy: -756.901
where: short stacking energy: -329.468
Base-Backbone interact. energy: -0.417
local terms energy: -265.672022
where:
bonds (distance) C4'-P energy: -48.521
bonds (distance) P-C4' energy: -41.381
flat angles C4'-P-C4' energy: -51.732
flat angles P-C4'-P energy: -35.439
tors. eta vs tors. theta energy: -88.598
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: 10, replica: 1
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -948.901001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.901001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.613946 (E_RNA)
where:
Base-Base interactions energy: -684.619
where: short stacking energy: -298.785
Base-Backbone interact. energy: -0.944
local terms energy: -270.050139
where:
bonds (distance) C4'-P energy: -47.558
bonds (distance) P-C4' energy: -45.996
flat angles C4'-P-C4' energy: -58.681
flat angles P-C4'-P energy: -32.931
tors. eta vs tors. theta energy: -84.884
Dist. restrs. and SS energy: 6.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1272.090668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.090668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.608368 (E_RNA)
where:
Base-Base interactions energy: -915.562
where: short stacking energy: -379.382
Base-Backbone interact. energy: -0.072
local terms energy: -357.974443
where:
bonds (distance) C4'-P energy: -56.652
bonds (distance) P-C4' energy: -67.218
flat angles C4'-P-C4' energy: -72.790
flat angles P-C4'-P energy: -53.355
tors. eta vs tors. theta energy: -107.960
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1222.775876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.775876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.254830 (E_RNA)
where:
Base-Base interactions energy: -849.704
where: short stacking energy: -376.724
Base-Backbone interact. energy: -1.214
local terms energy: -372.337317
where:
bonds (distance) C4'-P energy: -66.455
bonds (distance) P-C4' energy: -67.779
flat angles C4'-P-C4' energy: -75.397
flat angles P-C4'-P energy: -55.898
tors. eta vs tors. theta energy: -106.808
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: 3
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -1198.813386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.813386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.208760 (E_RNA)
where:
Base-Base interactions energy: -865.098
where: short stacking energy: -361.495
Base-Backbone interact. energy: -0.926
local terms energy: -333.184579
where:
bonds (distance) C4'-P energy: -50.756
bonds (distance) P-C4' energy: -63.553
flat angles C4'-P-C4' energy: -68.676
flat angles P-C4'-P energy: -45.519
tors. eta vs tors. theta energy: -104.680
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -1210.265346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.265346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.347634 (E_RNA)
where:
Base-Base interactions energy: -875.618
where: short stacking energy: -370.550
Base-Backbone interact. energy: -0.293
local terms energy: -335.437279
where:
bonds (distance) C4'-P energy: -56.044
bonds (distance) P-C4' energy: -46.721
flat angles C4'-P-C4' energy: -70.077
flat angles P-C4'-P energy: -52.499
tors. eta vs tors. theta energy: -110.097
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -1135.500874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.500874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.521269 (E_RNA)
where:
Base-Base interactions energy: -849.105
where: short stacking energy: -334.176
Base-Backbone interact. energy: -2.513
local terms energy: -284.903118
where:
bonds (distance) C4'-P energy: -44.489
bonds (distance) P-C4' energy: -44.229
flat angles C4'-P-C4' energy: -66.629
flat angles P-C4'-P energy: -36.487
tors. eta vs tors. theta energy: -93.068
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: 6, replica: 7
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -1084.654667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.654667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.762599 (E_RNA)
where:
Base-Base interactions energy: -773.837
where: short stacking energy: -335.312
Base-Backbone interact. energy: 1.041
local terms energy: -314.966715
where:
bonds (distance) C4'-P energy: -60.391
bonds (distance) P-C4' energy: -54.115
flat angles C4'-P-C4' energy: -60.474
flat angles P-C4'-P energy: -50.766
tors. eta vs tors. theta energy: -89.221
Dist. restrs. and SS energy: 3.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -1085.136351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.136351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.431549 (E_RNA)
where:
Base-Base interactions energy: -798.628
where: short stacking energy: -324.912
Base-Backbone interact. energy: -1.356
local terms energy: -286.447666
where:
bonds (distance) C4'-P energy: -43.423
bonds (distance) P-C4' energy: -58.943
flat angles C4'-P-C4' energy: -61.887
flat angles P-C4'-P energy: -39.669
tors. eta vs tors. theta energy: -82.526
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -1051.110411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.110411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.345134 (E_RNA)
where:
Base-Base interactions energy: -767.311
where: short stacking energy: -327.799
Base-Backbone interact. energy: -0.309
local terms energy: -285.725068
where:
bonds (distance) C4'-P energy: -42.032
bonds (distance) P-C4' energy: -53.556
flat angles C4'-P-C4' energy: -56.759
flat angles P-C4'-P energy: -37.501
tors. eta vs tors. theta energy: -95.878
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: 9, replica: 9
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -1036.802527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.802527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.470043 (E_RNA)
where:
Base-Base interactions energy: -788.014
where: short stacking energy: -333.266
Base-Backbone interact. energy: 3.701
local terms energy: -256.157054
where:
bonds (distance) C4'-P energy: -44.139
bonds (distance) P-C4' energy: -32.539
flat angles C4'-P-C4' energy: -57.105
flat angles P-C4'-P energy: -33.464
tors. eta vs tors. theta energy: -88.910
Dist. restrs. and SS energy: 3.668 (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: 1
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -915.835207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.835207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.743201 (E_RNA)
where:
Base-Base interactions energy: -663.846
where: short stacking energy: -277.429
Base-Backbone interact. energy: 1.905
local terms energy: -260.802408
where:
bonds (distance) C4'-P energy: -58.789
bonds (distance) P-C4' energy: -42.978
flat angles C4'-P-C4' energy: -49.295
flat angles P-C4'-P energy: -28.785
tors. eta vs tors. theta energy: -80.955
Dist. restrs. and SS energy: 6.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1283.455158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.455158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.311603 (E_RNA)
where:
Base-Base interactions energy: -922.131
where: short stacking energy: -372.068
Base-Backbone interact. energy: -2.213
local terms energy: -359.967129
where:
bonds (distance) C4'-P energy: -68.963
bonds (distance) P-C4' energy: -57.997
flat angles C4'-P-C4' energy: -75.590
flat angles P-C4'-P energy: -48.322
tors. eta vs tors. theta energy: -109.094
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -1242.215830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.215830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.208512 (E_RNA)
where:
Base-Base interactions energy: -881.910
where: short stacking energy: -388.170
Base-Backbone interact. energy: -1.645
local terms energy: -359.653753
where:
bonds (distance) C4'-P energy: -56.310
bonds (distance) P-C4' energy: -66.747
flat angles C4'-P-C4' energy: -73.689
flat angles P-C4'-P energy: -50.329
tors. eta vs tors. theta energy: -112.579
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: 3, replica: 3
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -1222.200966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.200966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.773951 (E_RNA)
where:
Base-Base interactions energy: -871.726
where: short stacking energy: -372.072
Base-Backbone interact. energy: -0.833
local terms energy: -350.215590
where:
bonds (distance) C4'-P energy: -59.892
bonds (distance) P-C4' energy: -61.500
flat angles C4'-P-C4' energy: -67.983
flat angles P-C4'-P energy: -47.665
tors. eta vs tors. theta energy: -113.176
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: 4, replica: 8
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -1184.303079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.303079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.846757 (E_RNA)
where:
Base-Base interactions energy: -864.798
where: short stacking energy: -356.839
Base-Backbone interact. energy: -1.772
local terms energy: -319.277106
where:
bonds (distance) C4'-P energy: -57.466
bonds (distance) P-C4' energy: -52.556
flat angles C4'-P-C4' energy: -64.864
flat angles P-C4'-P energy: -49.243
tors. eta vs tors. theta energy: -95.148
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -1177.924041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.924041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.731435 (E_RNA)
where:
Base-Base interactions energy: -844.591
where: short stacking energy: -354.828
Base-Backbone interact. energy: -0.312
local terms energy: -333.827681
where:
bonds (distance) C4'-P energy: -53.335
bonds (distance) P-C4' energy: -71.833
flat angles C4'-P-C4' energy: -62.913
flat angles P-C4'-P energy: -43.667
tors. eta vs tors. theta energy: -102.080
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: 6, replica: 10
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -1084.459971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.459971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.820157 (E_RNA)
where:
Base-Base interactions energy: -786.349
where: short stacking energy: -317.948
Base-Backbone interact. energy: 3.679
local terms energy: -306.150416
where:
bonds (distance) C4'-P energy: -54.146
bonds (distance) P-C4' energy: -56.274
flat angles C4'-P-C4' energy: -66.912
flat angles P-C4'-P energy: -40.817
tors. eta vs tors. theta energy: -88.001
Dist. restrs. and SS energy: 4.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -1083.977040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.977040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.345967 (E_RNA)
where:
Base-Base interactions energy: -781.094
where: short stacking energy: -338.694
Base-Backbone interact. energy: -0.737
local terms energy: -309.515065
where:
bonds (distance) C4'-P energy: -49.002
bonds (distance) P-C4' energy: -52.775
flat angles C4'-P-C4' energy: -67.799
flat angles P-C4'-P energy: -45.904
tors. eta vs tors. theta energy: -94.035
Dist. restrs. and SS energy: 7.369 (S_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: 151
Temperature: 1.250000
Total energy: -1074.904090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.904090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.526701 (E_RNA)
where:
Base-Base interactions energy: -782.106
where: short stacking energy: -328.230
Base-Backbone interact. energy: -0.466
local terms energy: -294.954923
where:
bonds (distance) C4'-P energy: -50.674
bonds (distance) P-C4' energy: -46.898
flat angles C4'-P-C4' energy: -60.074
flat angles P-C4'-P energy: -45.776
tors. eta vs tors. theta energy: -91.533
Dist. restrs. and SS energy: 2.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -1028.927780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.927780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.226494 (E_RNA)
where:
Base-Base interactions energy: -741.604
where: short stacking energy: -298.569
Base-Backbone interact. energy: -0.315
local terms energy: -290.307291
where:
bonds (distance) C4'-P energy: -55.237
bonds (distance) P-C4' energy: -51.506
flat angles C4'-P-C4' energy: -56.848
flat angles P-C4'-P energy: -44.987
tors. eta vs tors. theta energy: -81.730
Dist. restrs. and SS energy: 3.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -964.606208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.606208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.893783 (E_RNA)
where:
Base-Base interactions energy: -695.156
where: short stacking energy: -298.025
Base-Backbone interact. energy: -1.833
local terms energy: -277.904714
where:
bonds (distance) C4'-P energy: -50.569
bonds (distance) P-C4' energy: -48.936
flat angles C4'-P-C4' energy: -56.198
flat angles P-C4'-P energy: -39.794
tors. eta vs tors. theta energy: -82.408
Dist. restrs. and SS energy: 10.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1261.561187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.561187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.867570 (E_RNA)
where:
Base-Base interactions energy: -909.409
where: short stacking energy: -367.303
Base-Backbone interact. energy: -0.511
local terms energy: -351.948159
where:
bonds (distance) C4'-P energy: -59.832
bonds (distance) P-C4' energy: -65.324
flat angles C4'-P-C4' energy: -66.965
flat angles P-C4'-P energy: -52.365
tors. eta vs tors. theta energy: -107.462
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: 6
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -1242.411919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.411919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.591568 (E_RNA)
where:
Base-Base interactions energy: -895.525
where: short stacking energy: -385.534
Base-Backbone interact. energy: -0.288
local terms energy: -347.778333
where:
bonds (distance) C4'-P energy: -56.825
bonds (distance) P-C4' energy: -60.996
flat angles C4'-P-C4' energy: -76.635
flat angles P-C4'-P energy: -46.266
tors. eta vs tors. theta energy: -107.056
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: 3, replica: 8
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -1223.174676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.174676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.631510 (E_RNA)
where:
Base-Base interactions energy: -882.247
where: short stacking energy: -354.643
Base-Backbone interact. energy: -0.264
local terms energy: -341.121025
where:
bonds (distance) C4'-P energy: -51.623
bonds (distance) P-C4' energy: -63.203
flat angles C4'-P-C4' energy: -70.438
flat angles P-C4'-P energy: -59.319
tors. eta vs tors. theta energy: -96.539
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: 3
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -1191.880076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.880076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.429047 (E_RNA)
where:
Base-Base interactions energy: -853.142
where: short stacking energy: -353.269
Base-Backbone interact. energy: -1.110
local terms energy: -338.176578
where:
bonds (distance) C4'-P energy: -57.727
bonds (distance) P-C4' energy: -54.613
flat angles C4'-P-C4' energy: -69.297
flat angles P-C4'-P energy: -50.516
tors. eta vs tors. theta energy: -106.023
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: 2
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -1181.313557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.313557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.500002 (E_RNA)
where:
Base-Base interactions energy: -850.682
where: short stacking energy: -360.330
Base-Backbone interact. energy: -1.347
local terms energy: -330.471316
where:
bonds (distance) C4'-P energy: -44.204
bonds (distance) P-C4' energy: -64.014
flat angles C4'-P-C4' energy: -66.957
flat angles P-C4'-P energy: -46.635
tors. eta vs tors. theta energy: -108.661
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: 6, replica: 10
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -1112.391400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.391400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.941345 (E_RNA)
where:
Base-Base interactions energy: -808.741
where: short stacking energy: -322.534
Base-Backbone interact. energy: -0.552
local terms energy: -304.648044
where:
bonds (distance) C4'-P energy: -54.984
bonds (distance) P-C4' energy: -45.085
flat angles C4'-P-C4' energy: -74.295
flat angles P-C4'-P energy: -41.360
tors. eta vs tors. theta energy: -88.925
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -1087.720430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.720430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.786155 (E_RNA)
where:
Base-Base interactions energy: -786.236
where: short stacking energy: -341.025
Base-Backbone interact. energy: 3.365
local terms energy: -311.916095
where:
bonds (distance) C4'-P energy: -51.763
bonds (distance) P-C4' energy: -57.399
flat angles C4'-P-C4' energy: -63.331
flat angles P-C4'-P energy: -39.238
tors. eta vs tors. theta energy: -100.185
Dist. restrs. and SS energy: 7.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -1058.298220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.298220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.433025 (E_RNA)
where:
Base-Base interactions energy: -782.584
where: short stacking energy: -322.529
Base-Backbone interact. energy: -0.562
local terms energy: -276.286885
where:
bonds (distance) C4'-P energy: -42.830
bonds (distance) P-C4' energy: -54.762
flat angles C4'-P-C4' energy: -59.074
flat angles P-C4'-P energy: -30.299
tors. eta vs tors. theta energy: -89.321
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: 9, replica: 9
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -1032.246190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.246190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.046824 (E_RNA)
where:
Base-Base interactions energy: -761.299
where: short stacking energy: -315.469
Base-Backbone interact. energy: 1.369
local terms energy: -275.117169
where:
bonds (distance) C4'-P energy: -40.418
bonds (distance) P-C4' energy: -45.926
flat angles C4'-P-C4' energy: -58.018
flat angles P-C4'-P energy: -40.903
tors. eta vs tors. theta energy: -89.852
Dist. restrs. and SS energy: 2.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -935.600308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.600308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.826111 (E_RNA)
where:
Base-Base interactions energy: -678.704
where: short stacking energy: -275.029
Base-Backbone interact. energy: -0.560
local terms energy: -262.562079
where:
bonds (distance) C4'-P energy: -56.241
bonds (distance) P-C4' energy: -44.542
flat angles C4'-P-C4' energy: -57.130
flat angles P-C4'-P energy: -30.050
tors. eta vs tors. theta energy: -74.599
Dist. restrs. and SS energy: 6.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1255.015084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.015084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.504077 (E_RNA)
where:
Base-Base interactions energy: -901.790
where: short stacking energy: -363.349
Base-Backbone interact. energy: -0.836
local terms energy: -352.877914
where:
bonds (distance) C4'-P energy: -63.543
bonds (distance) P-C4' energy: -66.555
flat angles C4'-P-C4' energy: -70.083
flat angles P-C4'-P energy: -51.545
tors. eta vs tors. theta energy: -101.151
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: 153
Temperature: 0.950000
Total energy: -1236.994770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.994770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.649872 (E_RNA)
where:
Base-Base interactions energy: -878.035
where: short stacking energy: -369.898
Base-Backbone interact. energy: -0.084
local terms energy: -359.530914
where:
bonds (distance) C4'-P energy: -57.931
bonds (distance) P-C4' energy: -55.541
flat angles C4'-P-C4' energy: -75.251
flat angles P-C4'-P energy: -57.586
tors. eta vs tors. theta energy: -113.222
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: 3, replica: 8
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -1188.299514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.299514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.655814 (E_RNA)
where:
Base-Base interactions energy: -869.550
where: short stacking energy: -340.774
Base-Backbone interact. energy: 0.192
local terms energy: -320.297034
where:
bonds (distance) C4'-P energy: -46.941
bonds (distance) P-C4' energy: -64.242
flat angles C4'-P-C4' energy: -65.091
flat angles P-C4'-P energy: -50.953
tors. eta vs tors. theta energy: -93.069
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: 4, replica: 3
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -1194.723351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.723351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.494069 (E_RNA)
where:
Base-Base interactions energy: -848.730
where: short stacking energy: -365.170
Base-Backbone interact. energy: -0.938
local terms energy: -345.826273
where:
bonds (distance) C4'-P energy: -56.084
bonds (distance) P-C4' energy: -66.283
flat angles C4'-P-C4' energy: -69.985
flat angles P-C4'-P energy: -43.775
tors. eta vs tors. theta energy: -109.699
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: 2
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -1168.527398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.527398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.290170 (E_RNA)
where:
Base-Base interactions energy: -855.377
where: short stacking energy: -359.798
Base-Backbone interact. energy: 1.321
local terms energy: -315.234220
where:
bonds (distance) C4'-P energy: -44.970
bonds (distance) P-C4' energy: -50.289
flat angles C4'-P-C4' energy: -67.382
flat angles P-C4'-P energy: -46.533
tors. eta vs tors. theta energy: -106.060
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -1118.381427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.381427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.572606 (E_RNA)
where:
Base-Base interactions energy: -808.547
where: short stacking energy: -342.544
Base-Backbone interact. energy: -0.846
local terms energy: -314.180237
where:
bonds (distance) C4'-P energy: -54.522
bonds (distance) P-C4' energy: -54.656
flat angles C4'-P-C4' energy: -67.375
flat angles P-C4'-P energy: -41.461
tors. eta vs tors. theta energy: -96.166
Dist. restrs. and SS energy: 5.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -1093.704433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.704433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.181845 (E_RNA)
where:
Base-Base interactions energy: -792.664
where: short stacking energy: -339.633
Base-Backbone interact. energy: -1.054
local terms energy: -302.463819
where:
bonds (distance) C4'-P energy: -49.997
bonds (distance) P-C4' energy: -48.980
flat angles C4'-P-C4' energy: -65.831
flat angles P-C4'-P energy: -44.890
tors. eta vs tors. theta energy: -92.766
Dist. restrs. and SS energy: 2.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -1051.482459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.482459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.172938 (E_RNA)
where:
Base-Base interactions energy: -746.457
where: short stacking energy: -326.941
Base-Backbone interact. energy: -1.112
local terms energy: -306.604312
where:
bonds (distance) C4'-P energy: -53.471
bonds (distance) P-C4' energy: -55.641
flat angles C4'-P-C4' energy: -66.520
flat angles P-C4'-P energy: -39.860
tors. eta vs tors. theta energy: -91.113
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -1031.945016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.945016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.777818 (E_RNA)
where:
Base-Base interactions energy: -769.921
where: short stacking energy: -314.946
Base-Backbone interact. energy: -1.608
local terms energy: -262.248050
where:
bonds (distance) C4'-P energy: -42.786
bonds (distance) P-C4' energy: -36.664
flat angles C4'-P-C4' energy: -62.179
flat angles P-C4'-P energy: -33.250
tors. eta vs tors. theta energy: -87.369
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: 10, replica: 1
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -954.696900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.696900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.313319 (E_RNA)
where:
Base-Base interactions energy: -699.452
where: short stacking energy: -301.992
Base-Backbone interact. energy: -0.888
local terms energy: -262.973478
where:
bonds (distance) C4'-P energy: -55.756
bonds (distance) P-C4' energy: -33.687
flat angles C4'-P-C4' energy: -48.641
flat angles P-C4'-P energy: -40.615
tors. eta vs tors. theta energy: -84.274
Dist. restrs. and SS energy: 8.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1254.191505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.191505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.683876 (E_RNA)
where:
Base-Base interactions energy: -910.453
where: short stacking energy: -366.087
Base-Backbone interact. energy: -0.003
local terms energy: -344.227293
where:
bonds (distance) C4'-P energy: -55.550
bonds (distance) P-C4' energy: -59.048
flat angles C4'-P-C4' energy: -77.640
flat angles P-C4'-P energy: -48.946
tors. eta vs tors. theta energy: -103.043
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: 2, replica: 6
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -1246.690992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.690992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.633761 (E_RNA)
where:
Base-Base interactions energy: -879.309
where: short stacking energy: -385.255
Base-Backbone interact. energy: -1.508
local terms energy: -366.816894
where:
bonds (distance) C4'-P energy: -62.652
bonds (distance) P-C4' energy: -59.841
flat angles C4'-P-C4' energy: -76.683
flat angles P-C4'-P energy: -53.671
tors. eta vs tors. theta energy: -113.970
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: 3, replica: 3
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -1201.940134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.940134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.121030 (E_RNA)
where:
Base-Base interactions energy: -861.754
where: short stacking energy: -367.693
Base-Backbone interact. energy: -1.120
local terms energy: -339.247016
where:
bonds (distance) C4'-P energy: -65.602
bonds (distance) P-C4' energy: -55.500
flat angles C4'-P-C4' energy: -69.386
flat angles P-C4'-P energy: -43.108
tors. eta vs tors. theta energy: -105.650
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -1167.744542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.744542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.566353 (E_RNA)
where:
Base-Base interactions energy: -835.808
where: short stacking energy: -345.483
Base-Backbone interact. energy: 0.220
local terms energy: -332.979046
where:
bonds (distance) C4'-P energy: -56.974
bonds (distance) P-C4' energy: -63.559
flat angles C4'-P-C4' energy: -68.846
flat angles P-C4'-P energy: -49.667
tors. eta vs tors. theta energy: -93.933
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: 2
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -1183.392145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.392145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.972558 (E_RNA)
where:
Base-Base interactions energy: -848.719
where: short stacking energy: -355.108
Base-Backbone interact. energy: -0.633
local terms energy: -334.620308
where:
bonds (distance) C4'-P energy: -52.836
bonds (distance) P-C4' energy: -58.166
flat angles C4'-P-C4' energy: -72.255
flat angles P-C4'-P energy: -43.720
tors. eta vs tors. theta energy: -107.643
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: 10
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -1104.570151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.570151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.153845 (E_RNA)
where:
Base-Base interactions energy: -799.176
where: short stacking energy: -330.459
Base-Backbone interact. energy: 1.459
local terms energy: -312.436710
where:
bonds (distance) C4'-P energy: -61.750
bonds (distance) P-C4' energy: -56.651
flat angles C4'-P-C4' energy: -65.064
flat angles P-C4'-P energy: -45.935
tors. eta vs tors. theta energy: -83.037
Dist. restrs. and SS energy: 5.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -1097.698354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.698354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.776880 (E_RNA)
where:
Base-Base interactions energy: -784.345
where: short stacking energy: -336.332
Base-Backbone interact. energy: 0.760
local terms energy: -317.191668
where:
bonds (distance) C4'-P energy: -45.262
bonds (distance) P-C4' energy: -55.119
flat angles C4'-P-C4' energy: -66.543
flat angles P-C4'-P energy: -53.013
tors. eta vs tors. theta energy: -97.254
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -1034.873638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.873638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.752518 (E_RNA)
where:
Base-Base interactions energy: -765.303
where: short stacking energy: -304.337
Base-Backbone interact. energy: 0.129
local terms energy: -270.579324
where:
bonds (distance) C4'-P energy: -44.230
bonds (distance) P-C4' energy: -39.436
flat angles C4'-P-C4' energy: -67.824
flat angles P-C4'-P energy: -34.687
tors. eta vs tors. theta energy: -84.403
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: 9, replica: 9
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -1035.753438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.753438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.855367 (E_RNA)
where:
Base-Base interactions energy: -752.074
where: short stacking energy: -302.016
Base-Backbone interact. energy: -0.683
local terms energy: -285.098687
where:
bonds (distance) C4'-P energy: -48.096
bonds (distance) P-C4' energy: -50.454
flat angles C4'-P-C4' energy: -57.603
flat angles P-C4'-P energy: -42.203
tors. eta vs tors. theta energy: -86.743
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -929.417185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.417185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.163223 (E_RNA)
where:
Base-Base interactions energy: -671.193
where: short stacking energy: -279.450
Base-Backbone interact. energy: -2.298
local terms energy: -262.671730
where:
bonds (distance) C4'-P energy: -36.927
bonds (distance) P-C4' energy: -45.219
flat angles C4'-P-C4' energy: -61.279
flat angles P-C4'-P energy: -35.376
tors. eta vs tors. theta energy: -83.870
Dist. restrs. and SS energy: 6.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1270.049183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.049183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.592830 (E_RNA)
where:
Base-Base interactions energy: -906.195
where: short stacking energy: -366.886
Base-Backbone interact. energy: -2.500
local terms energy: -361.898465
where:
bonds (distance) C4'-P energy: -66.645
bonds (distance) P-C4' energy: -60.450
flat angles C4'-P-C4' energy: -73.561
flat angles P-C4'-P energy: -55.277
tors. eta vs tors. theta energy: -105.966
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: 6
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -1228.375465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.375465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.699826 (E_RNA)
where:
Base-Base interactions energy: -884.402
where: short stacking energy: -384.825
Base-Backbone interact. energy: -1.024
local terms energy: -345.273641
where:
bonds (distance) C4'-P energy: -58.370
bonds (distance) P-C4' energy: -55.998
flat angles C4'-P-C4' energy: -69.495
flat angles P-C4'-P energy: -51.977
tors. eta vs tors. theta energy: -109.433
Dist. restrs. and SS energy: 2.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -1211.667485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.667485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.623036 (E_RNA)
where:
Base-Base interactions energy: -879.997
where: short stacking energy: -358.515
Base-Backbone interact. energy: -0.025
local terms energy: -332.601499
where:
bonds (distance) C4'-P energy: -63.617
bonds (distance) P-C4' energy: -54.962
flat angles C4'-P-C4' energy: -73.526
flat angles P-C4'-P energy: -40.550
tors. eta vs tors. theta energy: -99.948
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: 8
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -1174.605066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.605066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.923540 (E_RNA)
where:
Base-Base interactions energy: -851.467
where: short stacking energy: -344.393
Base-Backbone interact. energy: 0.581
local terms energy: -325.037495
where:
bonds (distance) C4'-P energy: -58.782
bonds (distance) P-C4' energy: -57.469
flat angles C4'-P-C4' energy: -70.681
flat angles P-C4'-P energy: -42.019
tors. eta vs tors. theta energy: -96.086
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: 5, replica: 2
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -1173.946851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.946851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.388358 (E_RNA)
where:
Base-Base interactions energy: -834.551
where: short stacking energy: -356.314
Base-Backbone interact. energy: 0.174
local terms energy: -341.012129
where:
bonds (distance) C4'-P energy: -48.531
bonds (distance) P-C4' energy: -61.235
flat angles C4'-P-C4' energy: -73.670
flat angles P-C4'-P energy: -53.098
tors. eta vs tors. theta energy: -104.479
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -1127.765229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.765229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.913964 (E_RNA)
where:
Base-Base interactions energy: -808.251
where: short stacking energy: -334.154
Base-Backbone interact. energy: 1.008
local terms energy: -326.671096
where:
bonds (distance) C4'-P energy: -56.451
bonds (distance) P-C4' energy: -56.735
flat angles C4'-P-C4' energy: -64.588
flat angles P-C4'-P energy: -44.192
tors. eta vs tors. theta energy: -104.705
Dist. restrs. and SS energy: 6.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -1087.950096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.950096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.488073 (E_RNA)
where:
Base-Base interactions energy: -797.339
where: short stacking energy: -332.384
Base-Backbone interact. energy: 4.107
local terms energy: -302.255280
where:
bonds (distance) C4'-P energy: -46.636
bonds (distance) P-C4' energy: -41.435
flat angles C4'-P-C4' energy: -67.405
flat angles P-C4'-P energy: -48.057
tors. eta vs tors. theta energy: -98.723
Dist. restrs. and SS energy: 7.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -1046.021443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.021443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.499879 (E_RNA)
where:
Base-Base interactions energy: -762.486
where: short stacking energy: -316.490
Base-Backbone interact. energy: 3.403
local terms energy: -288.416740
where:
bonds (distance) C4'-P energy: -43.433
bonds (distance) P-C4' energy: -50.233
flat angles C4'-P-C4' energy: -64.171
flat angles P-C4'-P energy: -37.797
tors. eta vs tors. theta energy: -92.783
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -1044.788466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.788466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.434534 (E_RNA)
where:
Base-Base interactions energy: -759.656
where: short stacking energy: -321.185
Base-Backbone interact. energy: 0.942
local terms energy: -289.720261
where:
bonds (distance) C4'-P energy: -46.348
bonds (distance) P-C4' energy: -45.406
flat angles C4'-P-C4' energy: -63.978
flat angles P-C4'-P energy: -42.917
tors. eta vs tors. theta energy: -91.070
Dist. restrs. and SS energy: 3.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -933.127536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.127536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.535353 (E_RNA)
where:
Base-Base interactions energy: -690.856
where: short stacking energy: -256.963
Base-Backbone interact. energy: -1.252
local terms energy: -243.427682
where:
bonds (distance) C4'-P energy: -44.600
bonds (distance) P-C4' energy: -57.401
flat angles C4'-P-C4' energy: -45.459
flat angles P-C4'-P energy: -27.859
tors. eta vs tors. theta energy: -68.108
Dist. restrs. and SS energy: 2.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1254.847551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.847551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.647876 (E_RNA)
where:
Base-Base interactions energy: -904.390
where: short stacking energy: -369.074
Base-Backbone interact. energy: -0.678
local terms energy: -350.579250
where:
bonds (distance) C4'-P energy: -58.388
bonds (distance) P-C4' energy: -61.304
flat angles C4'-P-C4' energy: -73.895
flat angles P-C4'-P energy: -51.209
tors. eta vs tors. theta energy: -105.783
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: 6
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -1255.330754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.330754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.138335 (E_RNA)
where:
Base-Base interactions energy: -879.730
where: short stacking energy: -380.761
Base-Backbone interact. energy: -0.418
local terms energy: -375.991074
where:
bonds (distance) C4'-P energy: -62.047
bonds (distance) P-C4' energy: -68.276
flat angles C4'-P-C4' energy: -79.673
flat angles P-C4'-P energy: -56.660
tors. eta vs tors. theta energy: -109.336
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -1195.019278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.019278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.541798 (E_RNA)
where:
Base-Base interactions energy: -859.952
where: short stacking energy: -358.324
Base-Backbone interact. energy: -2.826
local terms energy: -332.763343
where:
bonds (distance) C4'-P energy: -57.154
bonds (distance) P-C4' energy: -62.948
flat angles C4'-P-C4' energy: -69.300
flat angles P-C4'-P energy: -51.172
tors. eta vs tors. theta energy: -92.189
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: 3
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -1195.843791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.843791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.705457 (E_RNA)
where:
Base-Base interactions energy: -862.613
where: short stacking energy: -346.905
Base-Backbone interact. energy: -4.696
local terms energy: -329.396369
where:
bonds (distance) C4'-P energy: -45.632
bonds (distance) P-C4' energy: -59.413
flat angles C4'-P-C4' energy: -72.584
flat angles P-C4'-P energy: -42.619
tors. eta vs tors. theta energy: -109.148
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -1185.539023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.539023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.426584 (E_RNA)
where:
Base-Base interactions energy: -841.721
where: short stacking energy: -351.461
Base-Backbone interact. energy: -0.038
local terms energy: -344.667421
where:
bonds (distance) C4'-P energy: -59.941
bonds (distance) P-C4' energy: -66.529
flat angles C4'-P-C4' energy: -67.485
flat angles P-C4'-P energy: -51.298
tors. eta vs tors. theta energy: -99.414
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -1110.237566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.237566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.286950 (E_RNA)
where:
Base-Base interactions energy: -783.506
where: short stacking energy: -334.554
Base-Backbone interact. energy: -0.897
local terms energy: -333.884710
where:
bonds (distance) C4'-P energy: -61.111
bonds (distance) P-C4' energy: -57.994
flat angles C4'-P-C4' energy: -71.817
flat angles P-C4'-P energy: -46.352
tors. eta vs tors. theta energy: -96.611
Dist. restrs. and SS energy: 8.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -1072.239617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.239617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.736371 (E_RNA)
where:
Base-Base interactions energy: -783.573
where: short stacking energy: -327.001
Base-Backbone interact. energy: -1.037
local terms energy: -291.126578
where:
bonds (distance) C4'-P energy: -44.579
bonds (distance) P-C4' energy: -50.505
flat angles C4'-P-C4' energy: -59.828
flat angles P-C4'-P energy: -44.590
tors. eta vs tors. theta energy: -91.624
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: 8, replica: 5
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -1106.436448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.436448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.313072 (E_RNA)
where:
Base-Base interactions energy: -812.183
where: short stacking energy: -335.006
Base-Backbone interact. energy: -0.552
local terms energy: -294.577769
where:
bonds (distance) C4'-P energy: -54.639
bonds (distance) P-C4' energy: -48.643
flat angles C4'-P-C4' energy: -66.530
flat angles P-C4'-P energy: -37.788
tors. eta vs tors. theta energy: -86.978
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: 156
Temperature: 1.300000
Total energy: -1045.102561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.102561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.651348 (E_RNA)
where:
Base-Base interactions energy: -762.873
where: short stacking energy: -330.756
Base-Backbone interact. energy: -1.473
local terms energy: -283.306131
where:
bonds (distance) C4'-P energy: -41.169
bonds (distance) P-C4' energy: -48.805
flat angles C4'-P-C4' energy: -62.120
flat angles P-C4'-P energy: -38.829
tors. eta vs tors. theta energy: -92.383
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: 10, replica: 1
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -914.890888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.890888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.748203 (E_RNA)
where:
Base-Base interactions energy: -658.061
where: short stacking energy: -264.434
Base-Backbone interact. energy: -0.437
local terms energy: -268.250468
where:
bonds (distance) C4'-P energy: -49.127
bonds (distance) P-C4' energy: -52.777
flat angles C4'-P-C4' energy: -48.959
flat angles P-C4'-P energy: -39.232
tors. eta vs tors. theta energy: -78.154
Dist. restrs. and SS energy: 11.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1254.971296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.971296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.713580 (E_RNA)
where:
Base-Base interactions energy: -911.561
where: short stacking energy: -367.899
Base-Backbone interact. energy: -1.126
local terms energy: -343.026746
where:
bonds (distance) C4'-P energy: -57.439
bonds (distance) P-C4' energy: -65.242
flat angles C4'-P-C4' energy: -66.048
flat angles P-C4'-P energy: -51.733
tors. eta vs tors. theta energy: -102.564
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: 6
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -1239.256401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.256401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.918535 (E_RNA)
where:
Base-Base interactions energy: -863.419
where: short stacking energy: -364.010
Base-Backbone interact. energy: -0.829
local terms energy: -375.670090
where:
bonds (distance) C4'-P energy: -61.497
bonds (distance) P-C4' energy: -69.100
flat angles C4'-P-C4' energy: -77.711
flat angles P-C4'-P energy: -56.672
tors. eta vs tors. theta energy: -110.689
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: 8
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -1191.347963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.347963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.762883 (E_RNA)
where:
Base-Base interactions energy: -841.334
where: short stacking energy: -346.139
Base-Backbone interact. energy: -1.292
local terms energy: -350.137118
where:
bonds (distance) C4'-P energy: -63.891
bonds (distance) P-C4' energy: -70.685
flat angles C4'-P-C4' energy: -69.374
flat angles P-C4'-P energy: -52.728
tors. eta vs tors. theta energy: -93.460
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -1190.866596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.866596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.690273 (E_RNA)
where:
Base-Base interactions energy: -881.977
where: short stacking energy: -382.109
Base-Backbone interact. energy: -0.896
local terms energy: -308.816465
where:
bonds (distance) C4'-P energy: -45.955
bonds (distance) P-C4' energy: -52.077
flat angles C4'-P-C4' energy: -64.391
flat angles P-C4'-P energy: -38.234
tors. eta vs tors. theta energy: -108.159
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: 5, replica: 2
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -1190.966661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.966661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.904283 (E_RNA)
where:
Base-Base interactions energy: -862.283
where: short stacking energy: -362.458
Base-Backbone interact. energy: -0.809
local terms energy: -328.811812
where:
bonds (distance) C4'-P energy: -48.709
bonds (distance) P-C4' energy: -61.593
flat angles C4'-P-C4' energy: -66.724
flat angles P-C4'-P energy: -46.798
tors. eta vs tors. theta energy: -104.988
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: 6, replica: 7
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -1118.173813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.173813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.832108 (E_RNA)
where:
Base-Base interactions energy: -817.586
where: short stacking energy: -327.182
Base-Backbone interact. energy: -1.432
local terms energy: -306.814582
where:
bonds (distance) C4'-P energy: -52.151
bonds (distance) P-C4' energy: -52.773
flat angles C4'-P-C4' energy: -64.394
flat angles P-C4'-P energy: -38.199
tors. eta vs tors. theta energy: -99.298
Dist. restrs. and SS energy: 7.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -1064.762523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.762523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.031289 (E_RNA)
where:
Base-Base interactions energy: -778.296
where: short stacking energy: -329.127
Base-Backbone interact. energy: -0.768
local terms energy: -292.967277
where:
bonds (distance) C4'-P energy: -42.921
bonds (distance) P-C4' energy: -52.786
flat angles C4'-P-C4' energy: -65.596
flat angles P-C4'-P energy: -44.017
tors. eta vs tors. theta energy: -87.647
Dist. restrs. and SS energy: 7.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -1051.482936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.482936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.911003 (E_RNA)
where:
Base-Base interactions energy: -764.524
where: short stacking energy: -317.152
Base-Backbone interact. energy: -1.437
local terms energy: -287.950443
where:
bonds (distance) C4'-P energy: -45.263
bonds (distance) P-C4' energy: -49.316
flat angles C4'-P-C4' energy: -63.748
flat angles P-C4'-P energy: -43.211
tors. eta vs tors. theta energy: -86.413
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: 9, replica: 9
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -1035.608771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.608771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.938419 (E_RNA)
where:
Base-Base interactions energy: -739.760
where: short stacking energy: -307.439
Base-Backbone interact. energy: -1.521
local terms energy: -298.657278
where:
bonds (distance) C4'-P energy: -51.440
bonds (distance) P-C4' energy: -56.128
flat angles C4'-P-C4' energy: -60.243
flat angles P-C4'-P energy: -46.584
tors. eta vs tors. theta energy: -84.261
Dist. restrs. and SS energy: 4.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -955.179324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.179324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.978597 (E_RNA)
where:
Base-Base interactions energy: -694.258
where: short stacking energy: -289.492
Base-Backbone interact. energy: 0.391
local terms energy: -274.110969
where:
bonds (distance) C4'-P energy: -43.909
bonds (distance) P-C4' energy: -51.731
flat angles C4'-P-C4' energy: -57.317
flat angles P-C4'-P energy: -40.923
tors. eta vs tors. theta energy: -80.231
Dist. restrs. and SS energy: 12.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -1277.163936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.163936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.864630 (E_RNA)
where:
Base-Base interactions energy: -923.535
where: short stacking energy: -380.399
Base-Backbone interact. energy: -0.957
local terms energy: -353.372523
where:
bonds (distance) C4'-P energy: -61.737
bonds (distance) P-C4' energy: -58.550
flat angles C4'-P-C4' energy: -76.728
flat angles P-C4'-P energy: -55.244
tors. eta vs tors. theta energy: -101.113
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -1243.609675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.609675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.140227 (E_RNA)
where:
Base-Base interactions energy: -885.734
where: short stacking energy: -381.338
Base-Backbone interact. energy: -1.255
local terms energy: -357.151308
where:
bonds (distance) C4'-P energy: -60.478
bonds (distance) P-C4' energy: -67.084
flat angles C4'-P-C4' energy: -68.966
flat angles P-C4'-P energy: -51.335
tors. eta vs tors. theta energy: -109.288
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: 3
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -1203.607425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.607425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.724996 (E_RNA)
where:
Base-Base interactions energy: -857.007
where: short stacking energy: -371.739
Base-Backbone interact. energy: 1.682
local terms energy: -349.399941
where:
bonds (distance) C4'-P energy: -62.254
bonds (distance) P-C4' energy: -56.495
flat angles C4'-P-C4' energy: -69.616
flat angles P-C4'-P energy: -49.933
tors. eta vs tors. theta energy: -111.103
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: 4, replica: 8
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -1179.471532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.471532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.623139 (E_RNA)
where:
Base-Base interactions energy: -848.074
where: short stacking energy: -361.472
Base-Backbone interact. energy: -2.547
local terms energy: -330.002940
where:
bonds (distance) C4'-P energy: -63.922
bonds (distance) P-C4' energy: -51.785
flat angles C4'-P-C4' energy: -66.778
flat angles P-C4'-P energy: -50.417
tors. eta vs tors. theta energy: -97.101
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: 5, replica: 7
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -1131.427056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.427056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.662207 (E_RNA)
where:
Base-Base interactions energy: -826.374
where: short stacking energy: -320.413
Base-Backbone interact. energy: 0.834
local terms energy: -311.122101
where:
bonds (distance) C4'-P energy: -60.789
bonds (distance) P-C4' energy: -57.688
flat angles C4'-P-C4' energy: -60.692
flat angles P-C4'-P energy: -38.252
tors. eta vs tors. theta energy: -93.701
Dist. restrs. and SS energy: 5.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -1166.445102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.445102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.239665 (E_RNA)
where:
Base-Base interactions energy: -846.625
where: short stacking energy: -367.037
Base-Backbone interact. energy: -1.127
local terms energy: -319.487590
where:
bonds (distance) C4'-P energy: -48.229
bonds (distance) P-C4' energy: -49.162
flat angles C4'-P-C4' energy: -66.014
flat angles P-C4'-P energy: -50.227
tors. eta vs tors. theta energy: -105.856
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: 5
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -1098.592506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.592506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.097522 (E_RNA)
where:
Base-Base interactions energy: -811.210
where: short stacking energy: -338.879
Base-Backbone interact. energy: 0.481
local terms energy: -289.367907
where:
bonds (distance) C4'-P energy: -46.881
bonds (distance) P-C4' energy: -50.572
flat angles C4'-P-C4' energy: -59.336
flat angles P-C4'-P energy: -38.379
tors. eta vs tors. theta energy: -94.200
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -1048.815833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.815833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.132944 (E_RNA)
where:
Base-Base interactions energy: -760.716
where: short stacking energy: -319.464
Base-Backbone interact. energy: -0.673
local terms energy: -291.744620
where:
bonds (distance) C4'-P energy: -49.665
bonds (distance) P-C4' energy: -44.949
flat angles C4'-P-C4' energy: -61.268
flat angles P-C4'-P energy: -38.330
tors. eta vs tors. theta energy: -97.532
Dist. restrs. and SS energy: 4.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -1024.506379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.506379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.347737 (E_RNA)
where:
Base-Base interactions energy: -754.413
where: short stacking energy: -325.933
Base-Backbone interact. energy: -0.963
local terms energy: -270.972127
where:
bonds (distance) C4'-P energy: -48.104
bonds (distance) P-C4' energy: -50.431
flat angles C4'-P-C4' energy: -57.226
flat angles P-C4'-P energy: -29.049
tors. eta vs tors. theta energy: -86.162
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -940.272888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.272888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.167378 (E_RNA)
where:
Base-Base interactions energy: -688.539
where: short stacking energy: -286.633
Base-Backbone interact. energy: -1.083
local terms energy: -260.545816
where:
bonds (distance) C4'-P energy: -34.342
bonds (distance) P-C4' energy: -51.767
flat angles C4'-P-C4' energy: -59.099
flat angles P-C4'-P energy: -37.012
tors. eta vs tors. theta energy: -78.326
Dist. restrs. and SS energy: 9.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1281.847755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.847755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.779921 (E_RNA)
where:
Base-Base interactions energy: -924.041
where: short stacking energy: -368.937
Base-Backbone interact. energy: -1.178
local terms energy: -357.560979
where:
bonds (distance) C4'-P energy: -59.958
bonds (distance) P-C4' energy: -68.097
flat angles C4'-P-C4' energy: -71.445
flat angles P-C4'-P energy: -54.021
tors. eta vs tors. theta energy: -104.040
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: 6
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1244.879784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.879784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.433868 (E_RNA)
where:
Base-Base interactions energy: -891.100
where: short stacking energy: -378.200
Base-Backbone interact. energy: 1.687
local terms energy: -356.021464
where:
bonds (distance) C4'-P energy: -64.041
bonds (distance) P-C4' energy: -64.662
flat angles C4'-P-C4' energy: -69.233
flat angles P-C4'-P energy: -48.251
tors. eta vs tors. theta energy: -109.833
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: 3
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -1217.233707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.233707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.114774 (E_RNA)
where:
Base-Base interactions energy: -876.859
where: short stacking energy: -380.481
Base-Backbone interact. energy: 1.477
local terms energy: -342.732514
where:
bonds (distance) C4'-P energy: -52.750
bonds (distance) P-C4' energy: -58.478
flat angles C4'-P-C4' energy: -70.391
flat angles P-C4'-P energy: -51.634
tors. eta vs tors. theta energy: -109.479
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: 4, replica: 8
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -1153.818976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.818976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.249613 (E_RNA)
where:
Base-Base interactions energy: -817.582
where: short stacking energy: -329.436
Base-Backbone interact. energy: -0.652
local terms energy: -337.015474
where:
bonds (distance) C4'-P energy: -63.413
bonds (distance) P-C4' energy: -63.254
flat angles C4'-P-C4' energy: -70.196
flat angles P-C4'-P energy: -47.091
tors. eta vs tors. theta energy: -93.062
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: 5, replica: 7
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -1136.935103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.935103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.511348 (E_RNA)
where:
Base-Base interactions energy: -811.086
where: short stacking energy: -325.949
Base-Backbone interact. energy: -0.928
local terms energy: -330.498242
where:
bonds (distance) C4'-P energy: -58.247
bonds (distance) P-C4' energy: -62.939
flat angles C4'-P-C4' energy: -69.631
flat angles P-C4'-P energy: -46.351
tors. eta vs tors. theta energy: -93.330
Dist. restrs. and SS energy: 5.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -1164.347680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.347680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.250039 (E_RNA)
where:
Base-Base interactions energy: -851.185
where: short stacking energy: -360.975
Base-Backbone interact. energy: -1.461
local terms energy: -312.603728
where:
bonds (distance) C4'-P energy: -44.026
bonds (distance) P-C4' energy: -52.375
flat angles C4'-P-C4' energy: -65.948
flat angles P-C4'-P energy: -45.082
tors. eta vs tors. theta energy: -105.173
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -1104.786384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.786384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.220138 (E_RNA)
where:
Base-Base interactions energy: -803.709
where: short stacking energy: -321.665
Base-Backbone interact. energy: -0.021
local terms energy: -301.490018
where:
bonds (distance) C4'-P energy: -53.851
bonds (distance) P-C4' energy: -47.815
flat angles C4'-P-C4' energy: -60.661
flat angles P-C4'-P energy: -42.471
tors. eta vs tors. theta energy: -96.692
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: 10
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -1090.564211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.564211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.621305 (E_RNA)
where:
Base-Base interactions energy: -793.988
where: short stacking energy: -321.112
Base-Backbone interact. energy: 1.060
local terms energy: -301.692555
where:
bonds (distance) C4'-P energy: -51.746
bonds (distance) P-C4' energy: -51.052
flat angles C4'-P-C4' energy: -69.869
flat angles P-C4'-P energy: -40.096
tors. eta vs tors. theta energy: -88.929
Dist. restrs. and SS energy: 4.057 (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: 9
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -1065.809982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.809982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.977531 (E_RNA)
where:
Base-Base interactions energy: -789.202
where: short stacking energy: -318.519
Base-Backbone interact. energy: 2.995
local terms energy: -280.769584
where:
bonds (distance) C4'-P energy: -36.463
bonds (distance) P-C4' energy: -61.422
flat angles C4'-P-C4' energy: -63.163
flat angles P-C4'-P energy: -38.535
tors. eta vs tors. theta energy: -81.186
Dist. restrs. and SS energy: 1.168 (S_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: -923.009726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.009726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.669156 (E_RNA)
where:
Base-Base interactions energy: -660.871
where: short stacking energy: -282.434
Base-Backbone interact. energy: -2.489
local terms energy: -265.309106
where:
bonds (distance) C4'-P energy: -45.897
bonds (distance) P-C4' energy: -49.782
flat angles C4'-P-C4' energy: -60.846
flat angles P-C4'-P energy: -36.682
tors. eta vs tors. theta energy: -72.103
Dist. restrs. and SS energy: 5.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1260.657296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.657296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.504038 (E_RNA)
where:
Base-Base interactions energy: -901.385
where: short stacking energy: -387.163
Base-Backbone interact. energy: -0.616
local terms energy: -359.502829
where:
bonds (distance) C4'-P energy: -63.275
bonds (distance) P-C4' energy: -61.447
flat angles C4'-P-C4' energy: -75.105
flat angles P-C4'-P energy: -51.189
tors. eta vs tors. theta energy: -108.487
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -1249.101714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.101714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.923544 (E_RNA)
where:
Base-Base interactions energy: -904.398
where: short stacking energy: -359.136
Base-Backbone interact. energy: -0.966
local terms energy: -344.559678
where:
bonds (distance) C4'-P energy: -54.080
bonds (distance) P-C4' energy: -62.722
flat angles C4'-P-C4' energy: -73.466
flat angles P-C4'-P energy: -50.958
tors. eta vs tors. theta energy: -103.335
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -1187.402727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.402727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.214609 (E_RNA)
where:
Base-Base interactions energy: -854.342
where: short stacking energy: -357.246
Base-Backbone interact. energy: -1.253
local terms energy: -332.619422
where:
bonds (distance) C4'-P energy: -52.898
bonds (distance) P-C4' energy: -64.762
flat angles C4'-P-C4' energy: -70.894
flat angles P-C4'-P energy: -48.789
tors. eta vs tors. theta energy: -95.275
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -1209.399794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.399794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.987416 (E_RNA)
where:
Base-Base interactions energy: -852.131
where: short stacking energy: -355.993
Base-Backbone interact. energy: -0.239
local terms energy: -357.617947
where:
bonds (distance) C4'-P energy: -63.039
bonds (distance) P-C4' energy: -63.150
flat angles C4'-P-C4' energy: -67.391
flat angles P-C4'-P energy: -54.232
tors. eta vs tors. theta energy: -109.806
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -1175.313296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.313296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.987267 (E_RNA)
where:
Base-Base interactions energy: -849.189
where: short stacking energy: -362.360
Base-Backbone interact. energy: -0.413
local terms energy: -326.385059
where:
bonds (distance) C4'-P energy: -58.721
bonds (distance) P-C4' energy: -51.741
flat angles C4'-P-C4' energy: -63.354
flat angles P-C4'-P energy: -46.680
tors. eta vs tors. theta energy: -105.889
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -1102.396674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.396674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.996892 (E_RNA)
where:
Base-Base interactions energy: -798.176
where: short stacking energy: -337.591
Base-Backbone interact. energy: 2.172
local terms energy: -316.993379
where:
bonds (distance) C4'-P energy: -43.324
bonds (distance) P-C4' energy: -57.221
flat angles C4'-P-C4' energy: -68.479
flat angles P-C4'-P energy: -49.973
tors. eta vs tors. theta energy: -97.997
Dist. restrs. and SS energy: 10.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -1112.596158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.596158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.766444 (E_RNA)
where:
Base-Base interactions energy: -823.264
where: short stacking energy: -342.488
Base-Backbone interact. energy: -0.417
local terms energy: -293.084692
where:
bonds (distance) C4'-P energy: -57.277
bonds (distance) P-C4' energy: -42.855
flat angles C4'-P-C4' energy: -58.558
flat angles P-C4'-P energy: -42.299
tors. eta vs tors. theta energy: -92.095
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -1075.989544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.989544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.663412 (E_RNA)
where:
Base-Base interactions energy: -781.393
where: short stacking energy: -309.230
Base-Backbone interact. energy: -1.863
local terms energy: -293.407967
where:
bonds (distance) C4'-P energy: -45.718
bonds (distance) P-C4' energy: -52.351
flat angles C4'-P-C4' energy: -69.846
flat angles P-C4'-P energy: -37.383
tors. eta vs tors. theta energy: -88.109
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: 9, replica: 9
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -1040.611985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.611985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.069376 (E_RNA)
where:
Base-Base interactions energy: -741.799
where: short stacking energy: -304.808
Base-Backbone interact. energy: -0.405
local terms energy: -299.865495
where:
bonds (distance) C4'-P energy: -42.791
bonds (distance) P-C4' energy: -56.860
flat angles C4'-P-C4' energy: -69.142
flat angles P-C4'-P energy: -45.521
tors. eta vs tors. theta energy: -85.552
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: 1
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -923.220818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.220818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.399984 (E_RNA)
where:
Base-Base interactions energy: -664.159
where: short stacking energy: -276.308
Base-Backbone interact. energy: 0.724
local terms energy: -270.965021
where:
bonds (distance) C4'-P energy: -50.400
bonds (distance) P-C4' energy: -43.694
flat angles C4'-P-C4' energy: -57.171
flat angles P-C4'-P energy: -43.800
tors. eta vs tors. theta energy: -75.901
Dist. restrs. and SS energy: 11.179 (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: 6
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -1276.295240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.295240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.883370 (E_RNA)
where:
Base-Base interactions energy: -905.800
where: short stacking energy: -393.401
Base-Backbone interact. energy: -1.068
local terms energy: -370.014677
where:
bonds (distance) C4'-P energy: -64.161
bonds (distance) P-C4' energy: -64.032
flat angles C4'-P-C4' energy: -75.626
flat angles P-C4'-P energy: -52.027
tors. eta vs tors. theta energy: -114.169
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -1257.337756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.337756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.018490 (E_RNA)
where:
Base-Base interactions energy: -895.789
where: short stacking energy: -366.373
Base-Backbone interact. energy: -1.638
local terms energy: -360.591868
where:
bonds (distance) C4'-P energy: -65.985
bonds (distance) P-C4' energy: -66.315
flat angles C4'-P-C4' energy: -76.126
flat angles P-C4'-P energy: -49.092
tors. eta vs tors. theta energy: -103.074
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: 3, replica: 8
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -1193.262456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.262456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.982833 (E_RNA)
where:
Base-Base interactions energy: -874.174
where: short stacking energy: -358.352
Base-Backbone interact. energy: -2.680
local terms energy: -317.129432
where:
bonds (distance) C4'-P energy: -47.731
bonds (distance) P-C4' energy: -53.057
flat angles C4'-P-C4' energy: -69.035
flat angles P-C4'-P energy: -47.855
tors. eta vs tors. theta energy: -99.451
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: 4, replica: 3
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -1218.384660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.384660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.046813 (E_RNA)
where:
Base-Base interactions energy: -876.848
where: short stacking energy: -376.205
Base-Backbone interact. energy: -0.071
local terms energy: -342.127564
where:
bonds (distance) C4'-P energy: -46.601
bonds (distance) P-C4' energy: -55.956
flat angles C4'-P-C4' energy: -70.997
flat angles P-C4'-P energy: -55.745
tors. eta vs tors. theta energy: -112.829
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -1171.685672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.685672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.205174 (E_RNA)
where:
Base-Base interactions energy: -840.488
where: short stacking energy: -355.420
Base-Backbone interact. energy: -0.170
local terms energy: -331.547460
where:
bonds (distance) C4'-P energy: -54.849
bonds (distance) P-C4' energy: -61.176
flat angles C4'-P-C4' energy: -69.949
flat angles P-C4'-P energy: -41.434
tors. eta vs tors. theta energy: -104.139
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: 6, replica: 10
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -1131.610691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.610691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.216541 (E_RNA)
where:
Base-Base interactions energy: -818.880
where: short stacking energy: -354.763
Base-Backbone interact. energy: -1.180
local terms energy: -314.156314
where:
bonds (distance) C4'-P energy: -56.674
bonds (distance) P-C4' energy: -59.198
flat angles C4'-P-C4' energy: -63.193
flat angles P-C4'-P energy: -39.502
tors. eta vs tors. theta energy: -95.589
Dist. restrs. and SS energy: 2.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -1075.195276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.195276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.713506 (E_RNA)
where:
Base-Base interactions energy: -785.047
where: short stacking energy: -314.982
Base-Backbone interact. energy: -0.648
local terms energy: -298.018481
where:
bonds (distance) C4'-P energy: -46.849
bonds (distance) P-C4' energy: -48.672
flat angles C4'-P-C4' energy: -73.618
flat angles P-C4'-P energy: -39.067
tors. eta vs tors. theta energy: -89.811
Dist. restrs. and SS energy: 8.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -1063.105253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.105253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.449130 (E_RNA)
where:
Base-Base interactions energy: -762.391
where: short stacking energy: -323.560
Base-Backbone interact. energy: 1.708
local terms energy: -303.766473
where:
bonds (distance) C4'-P energy: -47.339
bonds (distance) P-C4' energy: -49.731
flat angles C4'-P-C4' energy: -68.751
flat angles P-C4'-P energy: -45.688
tors. eta vs tors. theta energy: -92.258
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: 9
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -1027.517181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.517181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.571581 (E_RNA)
where:
Base-Base interactions energy: -745.771
where: short stacking energy: -294.724
Base-Backbone interact. energy: -1.357
local terms energy: -281.443717
where:
bonds (distance) C4'-P energy: -55.075
bonds (distance) P-C4' energy: -46.837
flat angles C4'-P-C4' energy: -61.181
flat angles P-C4'-P energy: -29.423
tors. eta vs tors. theta energy: -88.927
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: 10, replica: 1
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -937.231628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.231628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.592196 (E_RNA)
where:
Base-Base interactions energy: -682.247
where: short stacking energy: -287.710
Base-Backbone interact. energy: -2.734
local terms energy: -259.610968
where:
bonds (distance) C4'-P energy: -40.594
bonds (distance) P-C4' energy: -52.601
flat angles C4'-P-C4' energy: -54.393
flat angles P-C4'-P energy: -32.136
tors. eta vs tors. theta energy: -79.887
Dist. restrs. and SS energy: 7.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1281.991738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.991738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.636857 (E_RNA)
where:
Base-Base interactions energy: -928.883
where: short stacking energy: -379.084
Base-Backbone interact. energy: -2.219
local terms energy: -351.534660
where:
bonds (distance) C4'-P energy: -58.027
bonds (distance) P-C4' energy: -62.570
flat angles C4'-P-C4' energy: -72.724
flat angles P-C4'-P energy: -53.478
tors. eta vs tors. theta energy: -104.736
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: 2, replica: 6
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -1247.636210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.636210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.515241 (E_RNA)
where:
Base-Base interactions energy: -902.277
where: short stacking energy: -391.492
Base-Backbone interact. energy: -0.353
local terms energy: -345.884660
where:
bonds (distance) C4'-P energy: -53.658
bonds (distance) P-C4' energy: -63.353
flat angles C4'-P-C4' energy: -68.966
flat angles P-C4'-P energy: -47.005
tors. eta vs tors. theta energy: -112.903
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -1208.072222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.072222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.652521 (E_RNA)
where:
Base-Base interactions energy: -864.385
where: short stacking energy: -364.128
Base-Backbone interact. energy: -0.196
local terms energy: -344.070883
where:
bonds (distance) C4'-P energy: -59.557
bonds (distance) P-C4' energy: -55.218
flat angles C4'-P-C4' energy: -75.476
flat angles P-C4'-P energy: -50.780
tors. eta vs tors. theta energy: -103.040
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -1179.959132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.959132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.249678 (E_RNA)
where:
Base-Base interactions energy: -847.266
where: short stacking energy: -350.686
Base-Backbone interact. energy: -0.590
local terms energy: -333.393279
where:
bonds (distance) C4'-P energy: -56.122
bonds (distance) P-C4' energy: -59.247
flat angles C4'-P-C4' energy: -70.067
flat angles P-C4'-P energy: -52.596
tors. eta vs tors. theta energy: -95.360
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: 10
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -1148.653829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.653829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.498447 (E_RNA)
where:
Base-Base interactions energy: -838.433
where: short stacking energy: -351.749
Base-Backbone interact. energy: 5.333
local terms energy: -320.398455
where:
bonds (distance) C4'-P energy: -63.674
bonds (distance) P-C4' energy: -57.826
flat angles C4'-P-C4' energy: -58.611
flat angles P-C4'-P energy: -42.847
tors. eta vs tors. theta energy: -97.441
Dist. restrs. and SS energy: 4.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -1140.773291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.773291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.730298 (E_RNA)
where:
Base-Base interactions energy: -829.998
where: short stacking energy: -352.870
Base-Backbone interact. energy: -0.795
local terms energy: -310.937949
where:
bonds (distance) C4'-P energy: -60.752
bonds (distance) P-C4' energy: -41.749
flat angles C4'-P-C4' energy: -69.154
flat angles P-C4'-P energy: -32.697
tors. eta vs tors. theta energy: -106.586
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: 7, replica: 7
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -1076.878015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.878015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.239291 (E_RNA)
where:
Base-Base interactions energy: -779.192
where: short stacking energy: -330.268
Base-Backbone interact. energy: 1.925
local terms energy: -302.972211
where:
bonds (distance) C4'-P energy: -60.853
bonds (distance) P-C4' energy: -41.807
flat angles C4'-P-C4' energy: -63.565
flat angles P-C4'-P energy: -41.984
tors. eta vs tors. theta energy: -94.764
Dist. restrs. and SS energy: 3.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -1045.996232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.996232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.305055 (E_RNA)
where:
Base-Base interactions energy: -762.972
where: short stacking energy: -312.870
Base-Backbone interact. energy: -0.990
local terms energy: -284.343345
where:
bonds (distance) C4'-P energy: -42.687
bonds (distance) P-C4' energy: -47.400
flat angles C4'-P-C4' energy: -66.438
flat angles P-C4'-P energy: -41.761
tors. eta vs tors. theta energy: -86.058
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: 9, replica: 9
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -1052.842571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.842571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.008719 (E_RNA)
where:
Base-Base interactions energy: -764.662
where: short stacking energy: -311.514
Base-Backbone interact. energy: 0.552
local terms energy: -289.898701
where:
bonds (distance) C4'-P energy: -47.600
bonds (distance) P-C4' energy: -54.996
flat angles C4'-P-C4' energy: -63.288
flat angles P-C4'-P energy: -35.386
tors. eta vs tors. theta energy: -88.630
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: 10, replica: 1
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -934.487172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.487172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.893648 (E_RNA)
where:
Base-Base interactions energy: -671.398
where: short stacking energy: -281.706
Base-Backbone interact. energy: 0.331
local terms energy: -268.826297
where:
bonds (distance) C4'-P energy: -44.072
bonds (distance) P-C4' energy: -55.510
flat angles C4'-P-C4' energy: -54.077
flat angles P-C4'-P energy: -34.091
tors. eta vs tors. theta energy: -81.076
Dist. restrs. and SS energy: 5.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1267.969123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.969123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.421622 (E_RNA)
where:
Base-Base interactions energy: -928.957
where: short stacking energy: -380.871
Base-Backbone interact. energy: -0.873
local terms energy: -338.591391
where:
bonds (distance) C4'-P energy: -58.419
bonds (distance) P-C4' energy: -62.254
flat angles C4'-P-C4' energy: -65.851
flat angles P-C4'-P energy: -44.737
tors. eta vs tors. theta energy: -107.330
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: 2, replica: 6
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -1238.679388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.679388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.668994 (E_RNA)
where:
Base-Base interactions energy: -887.618
where: short stacking energy: -387.302
Base-Backbone interact. energy: -1.155
local terms energy: -350.895258
where:
bonds (distance) C4'-P energy: -55.871
bonds (distance) P-C4' energy: -66.647
flat angles C4'-P-C4' energy: -70.844
flat angles P-C4'-P energy: -50.357
tors. eta vs tors. theta energy: -107.177
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: 3
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -1222.089823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.089823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.515147 (E_RNA)
where:
Base-Base interactions energy: -865.353
where: short stacking energy: -350.536
Base-Backbone interact. energy: -0.474
local terms energy: -356.688513
where:
bonds (distance) C4'-P energy: -58.842
bonds (distance) P-C4' energy: -58.736
flat angles C4'-P-C4' energy: -76.673
flat angles P-C4'-P energy: -55.281
tors. eta vs tors. theta energy: -107.156
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: 10
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -1166.818369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.818369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.980807 (E_RNA)
where:
Base-Base interactions energy: -848.296
where: short stacking energy: -360.520
Base-Backbone interact. energy: -1.302
local terms energy: -323.382359
where:
bonds (distance) C4'-P energy: -57.379
bonds (distance) P-C4' energy: -62.462
flat angles C4'-P-C4' energy: -62.716
flat angles P-C4'-P energy: -42.286
tors. eta vs tors. theta energy: -98.539
Dist. restrs. and SS energy: 6.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -1159.756238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.756238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.792349 (E_RNA)
where:
Base-Base interactions energy: -848.222
where: short stacking energy: -349.024
Base-Backbone interact. energy: 3.765
local terms energy: -316.335378
where:
bonds (distance) C4'-P energy: -51.579
bonds (distance) P-C4' energy: -53.243
flat angles C4'-P-C4' energy: -64.648
flat angles P-C4'-P energy: -49.834
tors. eta vs tors. theta energy: -97.032
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: 2
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -1161.617830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.617830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.534849 (E_RNA)
where:
Base-Base interactions energy: -855.651
where: short stacking energy: -353.201
Base-Backbone interact. energy: -0.558
local terms energy: -306.325599
where:
bonds (distance) C4'-P energy: -36.203
bonds (distance) P-C4' energy: -53.338
flat angles C4'-P-C4' energy: -67.966
flat angles P-C4'-P energy: -43.487
tors. eta vs tors. theta energy: -105.332
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -1077.975816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.975816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.814623 (E_RNA)
where:
Base-Base interactions energy: -763.938
where: short stacking energy: -321.553
Base-Backbone interact. energy: 3.889
local terms energy: -321.766427
where:
bonds (distance) C4'-P energy: -61.002
bonds (distance) P-C4' energy: -54.257
flat angles C4'-P-C4' energy: -66.250
flat angles P-C4'-P energy: -47.376
tors. eta vs tors. theta energy: -92.881
Dist. restrs. and SS energy: 3.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -1093.716647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.716647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.861004 (E_RNA)
where:
Base-Base interactions energy: -796.042
where: short stacking energy: -342.620
Base-Backbone interact. energy: 3.578
local terms energy: -303.396529
where:
bonds (distance) C4'-P energy: -37.308
bonds (distance) P-C4' energy: -51.051
flat angles C4'-P-C4' energy: -71.647
flat angles P-C4'-P energy: -50.221
tors. eta vs tors. theta energy: -93.169
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -1032.039546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.039546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.877732 (E_RNA)
where:
Base-Base interactions energy: -761.271
where: short stacking energy: -320.309
Base-Backbone interact. energy: 7.253
local terms energy: -279.860031
where:
bonds (distance) C4'-P energy: -39.886
bonds (distance) P-C4' energy: -56.122
flat angles C4'-P-C4' energy: -57.161
flat angles P-C4'-P energy: -38.557
tors. eta vs tors. theta energy: -88.134
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: 10, replica: 1
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -916.954037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.954037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.148078 (E_RNA)
where:
Base-Base interactions energy: -687.642
where: short stacking energy: -267.179
Base-Backbone interact. energy: -1.167
local terms energy: -236.339462
where:
bonds (distance) C4'-P energy: -32.611
bonds (distance) P-C4' energy: -50.427
flat angles C4'-P-C4' energy: -44.976
flat angles P-C4'-P energy: -31.534
tors. eta vs tors. theta energy: -76.792
Dist. restrs. and SS energy: 8.194 (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: 4
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1275.830110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.830110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.459949 (E_RNA)
where:
Base-Base interactions energy: -914.466
where: short stacking energy: -370.282
Base-Backbone interact. energy: -2.926
local terms energy: -359.067493
where:
bonds (distance) C4'-P energy: -64.633
bonds (distance) P-C4' energy: -61.878
flat angles C4'-P-C4' energy: -78.719
flat angles P-C4'-P energy: -48.049
tors. eta vs tors. theta energy: -105.788
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: 2, replica: 6
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1238.489478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.489478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.138252 (E_RNA)
where:
Base-Base interactions energy: -888.339
where: short stacking energy: -365.348
Base-Backbone interact. energy: -1.687
local terms energy: -349.112172
where:
bonds (distance) C4'-P energy: -56.883
bonds (distance) P-C4' energy: -61.580
flat angles C4'-P-C4' energy: -69.960
flat angles P-C4'-P energy: -52.448
tors. eta vs tors. theta energy: -108.240
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: 10
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -1185.299728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.299728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.992483 (E_RNA)
where:
Base-Base interactions energy: -854.922
where: short stacking energy: -349.493
Base-Backbone interact. energy: 0.041
local terms energy: -335.111301
where:
bonds (distance) C4'-P energy: -58.217
bonds (distance) P-C4' energy: -60.240
flat angles C4'-P-C4' energy: -71.367
flat angles P-C4'-P energy: -48.766
tors. eta vs tors. theta energy: -96.521
Dist. restrs. and SS energy: 4.693 (S_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: 164
Temperature: 1.050000
Total energy: -1165.584295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.584295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.195305 (E_RNA)
where:
Base-Base interactions energy: -833.880
where: short stacking energy: -359.933
Base-Backbone interact. energy: -0.007
local terms energy: -332.308194
where:
bonds (distance) C4'-P energy: -50.341
bonds (distance) P-C4' energy: -60.216
flat angles C4'-P-C4' energy: -75.210
flat angles P-C4'-P energy: -42.054
tors. eta vs tors. theta energy: -104.487
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: 5, replica: 8
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -1150.866386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.866386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.056065 (E_RNA)
where:
Base-Base interactions energy: -831.926
where: short stacking energy: -342.379
Base-Backbone interact. energy: 0.680
local terms energy: -320.810220
where:
bonds (distance) C4'-P energy: -54.702
bonds (distance) P-C4' energy: -54.072
flat angles C4'-P-C4' energy: -68.173
flat angles P-C4'-P energy: -42.376
tors. eta vs tors. theta energy: -101.486
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: 6, replica: 2
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -1151.532263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.532263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.564569 (E_RNA)
where:
Base-Base interactions energy: -824.341
where: short stacking energy: -344.963
Base-Backbone interact. energy: -0.957
local terms energy: -327.266263
where:
bonds (distance) C4'-P energy: -56.337
bonds (distance) P-C4' energy: -61.732
flat angles C4'-P-C4' energy: -59.785
flat angles P-C4'-P energy: -48.789
tors. eta vs tors. theta energy: -100.623
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -1089.434072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.434072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.142700 (E_RNA)
where:
Base-Base interactions energy: -793.313
where: short stacking energy: -332.497
Base-Backbone interact. energy: 0.433
local terms energy: -299.262394
where:
bonds (distance) C4'-P energy: -50.526
bonds (distance) P-C4' energy: -51.669
flat angles C4'-P-C4' energy: -62.874
flat angles P-C4'-P energy: -42.038
tors. eta vs tors. theta energy: -92.156
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -1031.521770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.521770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.852454 (E_RNA)
where:
Base-Base interactions energy: -736.569
where: short stacking energy: -328.783
Base-Backbone interact. energy: 4.766
local terms energy: -308.048577
where:
bonds (distance) C4'-P energy: -50.888
bonds (distance) P-C4' energy: -57.888
flat angles C4'-P-C4' energy: -69.214
flat angles P-C4'-P energy: -40.203
tors. eta vs tors. theta energy: -89.856
Dist. restrs. and SS energy: 8.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -1051.684569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.684569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.447963 (E_RNA)
where:
Base-Base interactions energy: -753.677
where: short stacking energy: -318.836
Base-Backbone interact. energy: -1.346
local terms energy: -299.425082
where:
bonds (distance) C4'-P energy: -51.314
bonds (distance) P-C4' energy: -53.204
flat angles C4'-P-C4' energy: -70.640
flat angles P-C4'-P energy: -35.479
tors. eta vs tors. theta energy: -88.788
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: 10, replica: 1
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -954.121524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.121524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.098936 (E_RNA)
where:
Base-Base interactions energy: -694.175
where: short stacking energy: -292.437
Base-Backbone interact. energy: 0.596
local terms energy: -267.519811
where:
bonds (distance) C4'-P energy: -48.576
bonds (distance) P-C4' energy: -50.987
flat angles C4'-P-C4' energy: -59.544
flat angles P-C4'-P energy: -31.049
tors. eta vs tors. theta energy: -77.364
Dist. restrs. and SS energy: 6.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1278.942348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.942348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.578559 (E_RNA)
where:
Base-Base interactions energy: -925.208
where: short stacking energy: -364.144
Base-Backbone interact. energy: -0.365
local terms energy: -354.004805
where:
bonds (distance) C4'-P energy: -61.430
bonds (distance) P-C4' energy: -62.363
flat angles C4'-P-C4' energy: -68.423
flat angles P-C4'-P energy: -54.386
tors. eta vs tors. theta energy: -107.402
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: 10
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -1190.561017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.561017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.307618 (E_RNA)
where:
Base-Base interactions energy: -852.497
where: short stacking energy: -352.437
Base-Backbone interact. energy: -1.548
local terms energy: -340.261871
where:
bonds (distance) C4'-P energy: -61.217
bonds (distance) P-C4' energy: -61.913
flat angles C4'-P-C4' energy: -69.531
flat angles P-C4'-P energy: -50.584
tors. eta vs tors. theta energy: -97.017
Dist. restrs. and SS energy: 3.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -1222.933097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.933097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.769277 (E_RNA)
where:
Base-Base interactions energy: -875.353
where: short stacking energy: -354.985
Base-Backbone interact. energy: -0.931
local terms energy: -347.484807
where:
bonds (distance) C4'-P energy: -62.958
bonds (distance) P-C4' energy: -59.170
flat angles C4'-P-C4' energy: -68.346
flat angles P-C4'-P energy: -47.461
tors. eta vs tors. theta energy: -109.549
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: 3
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -1179.412341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.412341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.479545 (E_RNA)
where:
Base-Base interactions energy: -863.884
where: short stacking energy: -354.751
Base-Backbone interact. energy: 0.024
local terms energy: -316.619662
where:
bonds (distance) C4'-P energy: -45.781
bonds (distance) P-C4' energy: -59.111
flat angles C4'-P-C4' energy: -63.946
flat angles P-C4'-P energy: -40.816
tors. eta vs tors. theta energy: -106.967
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: 8
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -1173.776765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.776765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.235184 (E_RNA)
where:
Base-Base interactions energy: -855.311
where: short stacking energy: -351.000
Base-Backbone interact. energy: -1.035
local terms energy: -317.889000
where:
bonds (distance) C4'-P energy: -51.800
bonds (distance) P-C4' energy: -58.229
flat angles C4'-P-C4' energy: -61.590
flat angles P-C4'-P energy: -48.061
tors. eta vs tors. theta energy: -98.209
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -1141.776445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.776445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.510630 (E_RNA)
where:
Base-Base interactions energy: -822.461
where: short stacking energy: -347.396
Base-Backbone interact. energy: -0.571
local terms energy: -319.478906
where:
bonds (distance) C4'-P energy: -54.504
bonds (distance) P-C4' energy: -57.615
flat angles C4'-P-C4' energy: -69.839
flat angles P-C4'-P energy: -39.317
tors. eta vs tors. theta energy: -98.205
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: 7, replica: 9
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -1075.608541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.608541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.563726 (E_RNA)
where:
Base-Base interactions energy: -796.860
where: short stacking energy: -331.737
Base-Backbone interact. energy: 1.077
local terms energy: -281.780001
where:
bonds (distance) C4'-P energy: -52.757
bonds (distance) P-C4' energy: -41.764
flat angles C4'-P-C4' energy: -60.315
flat angles P-C4'-P energy: -39.858
tors. eta vs tors. theta energy: -87.086
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: 8, replica: 5
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -1059.343960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.343960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.046255 (E_RNA)
where:
Base-Base interactions energy: -771.561
where: short stacking energy: -330.810
Base-Backbone interact. energy: -1.730
local terms energy: -288.755087
where:
bonds (distance) C4'-P energy: -44.896
bonds (distance) P-C4' energy: -47.054
flat angles C4'-P-C4' energy: -60.167
flat angles P-C4'-P energy: -44.413
tors. eta vs tors. theta energy: -92.225
Dist. restrs. and SS energy: 2.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -1036.076848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.076848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.544616 (E_RNA)
where:
Base-Base interactions energy: -759.385
where: short stacking energy: -298.756
Base-Backbone interact. energy: 3.887
local terms energy: -283.046683
where:
bonds (distance) C4'-P energy: -56.360
bonds (distance) P-C4' energy: -54.818
flat angles C4'-P-C4' energy: -57.678
flat angles P-C4'-P energy: -34.698
tors. eta vs tors. theta energy: -79.492
Dist. restrs. and SS energy: 2.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -958.345062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.345062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.445105 (E_RNA)
where:
Base-Base interactions energy: -702.086
where: short stacking energy: -265.601
Base-Backbone interact. energy: -1.121
local terms energy: -257.238987
where:
bonds (distance) C4'-P energy: -55.114
bonds (distance) P-C4' energy: -43.819
flat angles C4'-P-C4' energy: -52.487
flat angles P-C4'-P energy: -32.513
tors. eta vs tors. theta energy: -73.306
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: 1, replica: 4
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1272.311532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.311532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.202972 (E_RNA)
where:
Base-Base interactions energy: -913.672
where: short stacking energy: -369.243
Base-Backbone interact. energy: -1.003
local terms energy: -358.528565
where:
bonds (distance) C4'-P energy: -64.259
bonds (distance) P-C4' energy: -64.961
flat angles C4'-P-C4' energy: -71.058
flat angles P-C4'-P energy: -49.884
tors. eta vs tors. theta energy: -108.367
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -1182.150981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.150981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.936892 (E_RNA)
where:
Base-Base interactions energy: -871.257
where: short stacking energy: -369.002
Base-Backbone interact. energy: -0.561
local terms energy: -314.118749
where:
bonds (distance) C4'-P energy: -56.508
bonds (distance) P-C4' energy: -59.781
flat angles C4'-P-C4' energy: -61.521
flat angles P-C4'-P energy: -44.994
tors. eta vs tors. theta energy: -91.315
Dist. restrs. and SS energy: 3.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -1224.491014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.491014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.204339 (E_RNA)
where:
Base-Base interactions energy: -855.465
where: short stacking energy: -375.706
Base-Backbone interact. energy: -0.343
local terms energy: -369.395983
where:
bonds (distance) C4'-P energy: -62.036
bonds (distance) P-C4' energy: -65.882
flat angles C4'-P-C4' energy: -74.904
flat angles P-C4'-P energy: -56.821
tors. eta vs tors. theta energy: -109.753
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: 3
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -1195.447518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.447518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.020593 (E_RNA)
where:
Base-Base interactions energy: -862.133
where: short stacking energy: -374.413
Base-Backbone interact. energy: -0.492
local terms energy: -333.395745
where:
bonds (distance) C4'-P energy: -50.732
bonds (distance) P-C4' energy: -59.243
flat angles C4'-P-C4' energy: -66.744
flat angles P-C4'-P energy: -48.812
tors. eta vs tors. theta energy: -107.865
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: 5, replica: 2
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -1192.112817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.112817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.422803 (E_RNA)
where:
Base-Base interactions energy: -844.163
where: short stacking energy: -355.185
Base-Backbone interact. energy: -0.201
local terms energy: -349.058661
where:
bonds (distance) C4'-P energy: -64.321
bonds (distance) P-C4' energy: -64.822
flat angles C4'-P-C4' energy: -65.412
flat angles P-C4'-P energy: -46.251
tors. eta vs tors. theta energy: -108.253
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -1138.128858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.128858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.330423 (E_RNA)
where:
Base-Base interactions energy: -825.127
where: short stacking energy: -335.971
Base-Backbone interact. energy: 0.497
local terms energy: -314.701229
where:
bonds (distance) C4'-P energy: -53.864
bonds (distance) P-C4' energy: -51.361
flat angles C4'-P-C4' energy: -69.832
flat angles P-C4'-P energy: -50.643
tors. eta vs tors. theta energy: -89.000
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: 7, replica: 5
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -1101.733968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.733968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.657706 (E_RNA)
where:
Base-Base interactions energy: -789.853
where: short stacking energy: -330.106
Base-Backbone interact. energy: -0.396
local terms energy: -312.408441
where:
bonds (distance) C4'-P energy: -53.361
bonds (distance) P-C4' energy: -54.723
flat angles C4'-P-C4' energy: -67.175
flat angles P-C4'-P energy: -50.066
tors. eta vs tors. theta energy: -87.084
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: 8, replica: 9
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -1064.569658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.569658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.771315 (E_RNA)
where:
Base-Base interactions energy: -785.261
where: short stacking energy: -338.429
Base-Backbone interact. energy: -1.165
local terms energy: -279.345485
where:
bonds (distance) C4'-P energy: -44.282
bonds (distance) P-C4' energy: -45.101
flat angles C4'-P-C4' energy: -59.924
flat angles P-C4'-P energy: -31.496
tors. eta vs tors. theta energy: -98.543
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: 9, replica: 7
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -1025.147234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.147234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.343554 (E_RNA)
where:
Base-Base interactions energy: -740.683
where: short stacking energy: -301.727
Base-Backbone interact. energy: -1.158
local terms energy: -285.502161
where:
bonds (distance) C4'-P energy: -55.020
bonds (distance) P-C4' energy: -45.754
flat angles C4'-P-C4' energy: -64.370
flat angles P-C4'-P energy: -37.881
tors. eta vs tors. theta energy: -82.477
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -918.154239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.154239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.924977 (E_RNA)
where:
Base-Base interactions energy: -659.146
where: short stacking energy: -265.952
Base-Backbone interact. energy: 1.595
local terms energy: -264.374038
where:
bonds (distance) C4'-P energy: -58.470
bonds (distance) P-C4' energy: -51.703
flat angles C4'-P-C4' energy: -50.529
flat angles P-C4'-P energy: -18.932
tors. eta vs tors. theta energy: -84.740
Dist. restrs. and SS energy: 3.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -1262.864698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.864698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.662352 (E_RNA)
where:
Base-Base interactions energy: -910.378
where: short stacking energy: -372.821
Base-Backbone interact. energy: 0.540
local terms energy: -353.824850
where:
bonds (distance) C4'-P energy: -59.083
bonds (distance) P-C4' energy: -67.149
flat angles C4'-P-C4' energy: -72.361
flat angles P-C4'-P energy: -49.960
tors. eta vs tors. theta energy: -105.273
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -1256.415536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.415536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.715844 (E_RNA)
where:
Base-Base interactions energy: -889.827
where: short stacking energy: -378.361
Base-Backbone interact. energy: -0.625
local terms energy: -368.263895
where:
bonds (distance) C4'-P energy: -60.307
bonds (distance) P-C4' energy: -63.684
flat angles C4'-P-C4' energy: -70.182
flat angles P-C4'-P energy: -60.264
tors. eta vs tors. theta energy: -113.827
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -1150.273208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.273208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.621626 (E_RNA)
where:
Base-Base interactions energy: -829.815
where: short stacking energy: -342.727
Base-Backbone interact. energy: -0.561
local terms energy: -324.245588
where:
bonds (distance) C4'-P energy: -63.906
bonds (distance) P-C4' energy: -64.923
flat angles C4'-P-C4' energy: -58.547
flat angles P-C4'-P energy: -43.915
tors. eta vs tors. theta energy: -92.954
Dist. restrs. and SS energy: 4.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -1210.868365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.868365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.618051 (E_RNA)
where:
Base-Base interactions energy: -850.419
where: short stacking energy: -356.272
Base-Backbone interact. energy: -0.487
local terms energy: -360.711648
where:
bonds (distance) C4'-P energy: -56.780
bonds (distance) P-C4' energy: -68.763
flat angles C4'-P-C4' energy: -71.454
flat angles P-C4'-P energy: -54.706
tors. eta vs tors. theta energy: -109.009
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: 2
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -1186.538277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.538277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.345260 (E_RNA)
where:
Base-Base interactions energy: -847.134
where: short stacking energy: -356.648
Base-Backbone interact. energy: -0.149
local terms energy: -340.061773
where:
bonds (distance) C4'-P energy: -62.567
bonds (distance) P-C4' energy: -55.509
flat angles C4'-P-C4' energy: -67.541
flat angles P-C4'-P energy: -49.060
tors. eta vs tors. theta energy: -105.386
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: 6, replica: 5
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -1101.182923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.182923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.205411 (E_RNA)
where:
Base-Base interactions energy: -793.927
where: short stacking energy: -318.486
Base-Backbone interact. energy: 3.071
local terms energy: -311.348942
where:
bonds (distance) C4'-P energy: -53.194
bonds (distance) P-C4' energy: -66.049
flat angles C4'-P-C4' energy: -63.797
flat angles P-C4'-P energy: -36.896
tors. eta vs tors. theta energy: -91.414
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: 7, replica: 8
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -1091.248800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.248800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.881921 (E_RNA)
where:
Base-Base interactions energy: -785.734
where: short stacking energy: -312.928
Base-Backbone interact. energy: -2.410
local terms energy: -304.738036
where:
bonds (distance) C4'-P energy: -46.418
bonds (distance) P-C4' energy: -63.812
flat angles C4'-P-C4' energy: -70.242
flat angles P-C4'-P energy: -37.265
tors. eta vs tors. theta energy: -87.001
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -1063.938688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.938688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.343697 (E_RNA)
where:
Base-Base interactions energy: -775.649
where: short stacking energy: -336.083
Base-Backbone interact. energy: 1.718
local terms energy: -293.412865
where:
bonds (distance) C4'-P energy: -35.094
bonds (distance) P-C4' energy: -52.537
flat angles C4'-P-C4' energy: -69.749
flat angles P-C4'-P energy: -47.582
tors. eta vs tors. theta energy: -88.451
Dist. restrs. and SS energy: 3.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -1035.915127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.915127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.084100 (E_RNA)
where:
Base-Base interactions energy: -760.710
where: short stacking energy: -304.061
Base-Backbone interact. energy: 0.666
local terms energy: -282.039980
where:
bonds (distance) C4'-P energy: -39.138
bonds (distance) P-C4' energy: -44.164
flat angles C4'-P-C4' energy: -57.237
flat angles P-C4'-P energy: -45.424
tors. eta vs tors. theta energy: -96.077
Dist. restrs. and SS energy: 6.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -962.387376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.387376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.386348 (E_RNA)
where:
Base-Base interactions energy: -710.366
where: short stacking energy: -270.636
Base-Backbone interact. energy: -0.035
local terms energy: -254.984752
where:
bonds (distance) C4'-P energy: -44.943
bonds (distance) P-C4' energy: -43.922
flat angles C4'-P-C4' energy: -50.584
flat angles P-C4'-P energy: -40.956
tors. eta vs tors. theta energy: -74.580
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: 1, replica: 6
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1270.990789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.990789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.035735 (E_RNA)
where:
Base-Base interactions energy: -904.807
where: short stacking energy: -388.888
Base-Backbone interact. energy: -0.570
local terms energy: -366.658477
where:
bonds (distance) C4'-P energy: -57.743
bonds (distance) P-C4' energy: -61.339
flat angles C4'-P-C4' energy: -75.838
flat angles P-C4'-P energy: -58.459
tors. eta vs tors. theta energy: -113.279
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: 2, replica: 4
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -1243.494975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.494975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.427267 (E_RNA)
where:
Base-Base interactions energy: -892.384
where: short stacking energy: -360.447
Base-Backbone interact. energy: -1.602
local terms energy: -350.441049
where:
bonds (distance) C4'-P energy: -55.200
bonds (distance) P-C4' energy: -63.104
flat angles C4'-P-C4' energy: -79.198
flat angles P-C4'-P energy: -47.490
tors. eta vs tors. theta energy: -105.448
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: 3
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -1207.838451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.838451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.423673 (E_RNA)
where:
Base-Base interactions energy: -862.027
where: short stacking energy: -367.727
Base-Backbone interact. energy: -1.068
local terms energy: -345.328990
where:
bonds (distance) C4'-P energy: -61.393
bonds (distance) P-C4' energy: -61.024
flat angles C4'-P-C4' energy: -69.712
flat angles P-C4'-P energy: -42.133
tors. eta vs tors. theta energy: -111.067
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: 10
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -1144.104141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.104141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.051535 (E_RNA)
where:
Base-Base interactions energy: -824.550
where: short stacking energy: -351.651
Base-Backbone interact. energy: 2.896
local terms energy: -327.397352
where:
bonds (distance) C4'-P energy: -57.115
bonds (distance) P-C4' energy: -57.992
flat angles C4'-P-C4' energy: -71.445
flat angles P-C4'-P energy: -48.160
tors. eta vs tors. theta energy: -92.685
Dist. restrs. and SS energy: 4.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -1183.381229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.381229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.416798 (E_RNA)
where:
Base-Base interactions energy: -848.233
where: short stacking energy: -366.157
Base-Backbone interact. energy: -0.647
local terms energy: -335.536895
where:
bonds (distance) C4'-P energy: -50.849
bonds (distance) P-C4' energy: -61.689
flat angles C4'-P-C4' energy: -64.984
flat angles P-C4'-P energy: -49.507
tors. eta vs tors. theta energy: -108.507
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: 168
Temperature: 1.150000
Total energy: -1103.181309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.181309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.137957 (E_RNA)
where:
Base-Base interactions energy: -805.840
where: short stacking energy: -333.536
Base-Backbone interact. energy: -1.139
local terms energy: -299.158968
where:
bonds (distance) C4'-P energy: -52.935
bonds (distance) P-C4' energy: -55.295
flat angles C4'-P-C4' energy: -62.911
flat angles P-C4'-P energy: -42.514
tors. eta vs tors. theta energy: -85.503
Dist. restrs. and SS energy: 2.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -1099.696119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.696119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.378052 (E_RNA)
where:
Base-Base interactions energy: -781.005
where: short stacking energy: -328.475
Base-Backbone interact. energy: 4.045
local terms energy: -325.418381
where:
bonds (distance) C4'-P energy: -50.784
bonds (distance) P-C4' energy: -63.246
flat angles C4'-P-C4' energy: -70.167
flat angles P-C4'-P energy: -50.418
tors. eta vs tors. theta energy: -90.804
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: 8, replica: 8
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -1057.618861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.618861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.352213 (E_RNA)
where:
Base-Base interactions energy: -764.024
where: short stacking energy: -330.144
Base-Backbone interact. energy: -1.361
local terms energy: -295.966775
where:
bonds (distance) C4'-P energy: -43.399
bonds (distance) P-C4' energy: -48.996
flat angles C4'-P-C4' energy: -58.449
flat angles P-C4'-P energy: -47.016
tors. eta vs tors. theta energy: -98.106
Dist. restrs. and SS energy: 3.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -1053.512548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.512548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.072384 (E_RNA)
where:
Base-Base interactions energy: -765.336
where: short stacking energy: -309.543
Base-Backbone interact. energy: 2.790
local terms energy: -292.526247
where:
bonds (distance) C4'-P energy: -45.156
bonds (distance) P-C4' energy: -45.988
flat angles C4'-P-C4' energy: -68.197
flat angles P-C4'-P energy: -43.876
tors. eta vs tors. theta energy: -89.309
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -966.174213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.174213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.141944 (E_RNA)
where:
Base-Base interactions energy: -702.724
where: short stacking energy: -275.960
Base-Backbone interact. energy: -1.345
local terms energy: -275.072684
where:
bonds (distance) C4'-P energy: -47.147
bonds (distance) P-C4' energy: -44.337
flat angles C4'-P-C4' energy: -67.140
flat angles P-C4'-P energy: -41.448
tors. eta vs tors. theta energy: -75.000
Dist. restrs. and SS energy: 12.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1255.195191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.195191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.702961 (E_RNA)
where:
Base-Base interactions energy: -889.400
where: short stacking energy: -379.800
Base-Backbone interact. energy: -0.792
local terms energy: -365.511315
where:
bonds (distance) C4'-P energy: -65.130
bonds (distance) P-C4' energy: -59.549
flat angles C4'-P-C4' energy: -75.060
flat angles P-C4'-P energy: -51.496
tors. eta vs tors. theta energy: -114.276
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1238.711760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.711760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.278503 (E_RNA)
where:
Base-Base interactions energy: -916.735
where: short stacking energy: -377.832
Base-Backbone interact. energy: 1.410
local terms energy: -323.954031
where:
bonds (distance) C4'-P energy: -46.429
bonds (distance) P-C4' energy: -61.406
flat angles C4'-P-C4' energy: -70.553
flat angles P-C4'-P energy: -43.137
tors. eta vs tors. theta energy: -102.429
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: 3
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -1219.156609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.156609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.491429 (E_RNA)
where:
Base-Base interactions energy: -871.159
where: short stacking energy: -361.599
Base-Backbone interact. energy: 0.402
local terms energy: -348.733812
where:
bonds (distance) C4'-P energy: -57.725
bonds (distance) P-C4' energy: -63.712
flat angles C4'-P-C4' energy: -70.463
flat angles P-C4'-P energy: -50.909
tors. eta vs tors. theta energy: -105.925
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: 169
Temperature: 1.050000
Total energy: -1216.361122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.361122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.817158 (E_RNA)
where:
Base-Base interactions energy: -872.515
where: short stacking energy: -375.912
Base-Backbone interact. energy: 2.654
local terms energy: -346.955948
where:
bonds (distance) C4'-P energy: -58.917
bonds (distance) P-C4' energy: -56.863
flat angles C4'-P-C4' energy: -76.054
flat angles P-C4'-P energy: -45.549
tors. eta vs tors. theta energy: -109.572
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -1156.168899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.168899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.185676 (E_RNA)
where:
Base-Base interactions energy: -834.116
where: short stacking energy: -337.689
Base-Backbone interact. energy: -1.375
local terms energy: -324.694829
where:
bonds (distance) C4'-P energy: -53.105
bonds (distance) P-C4' energy: -56.265
flat angles C4'-P-C4' energy: -68.953
flat angles P-C4'-P energy: -50.646
tors. eta vs tors. theta energy: -95.726
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: 6, replica: 5
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -1122.251810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.251810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.267888 (E_RNA)
where:
Base-Base interactions energy: -801.829
where: short stacking energy: -329.400
Base-Backbone interact. energy: -0.256
local terms energy: -321.183154
where:
bonds (distance) C4'-P energy: -59.220
bonds (distance) P-C4' energy: -55.992
flat angles C4'-P-C4' energy: -63.972
flat angles P-C4'-P energy: -49.128
tors. eta vs tors. theta energy: -92.871
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: 7, replica: 7
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -1094.561605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.561605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.960288 (E_RNA)
where:
Base-Base interactions energy: -773.351
where: short stacking energy: -328.045
Base-Backbone interact. energy: 1.661
local terms energy: -324.269965
where:
bonds (distance) C4'-P energy: -57.068
bonds (distance) P-C4' energy: -58.780
flat angles C4'-P-C4' energy: -67.657
flat angles P-C4'-P energy: -49.437
tors. eta vs tors. theta energy: -91.328
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -1066.717278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.717278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.864017 (E_RNA)
where:
Base-Base interactions energy: -779.780
where: short stacking energy: -323.764
Base-Backbone interact. energy: -0.042
local terms energy: -288.041690
where:
bonds (distance) C4'-P energy: -45.086
bonds (distance) P-C4' energy: -54.549
flat angles C4'-P-C4' energy: -64.284
flat angles P-C4'-P energy: -38.062
tors. eta vs tors. theta energy: -86.060
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -1039.422917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.422917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.984446 (E_RNA)
where:
Base-Base interactions energy: -749.093
where: short stacking energy: -310.053
Base-Backbone interact. energy: -1.784
local terms energy: -291.106941
where:
bonds (distance) C4'-P energy: -53.334
bonds (distance) P-C4' energy: -54.170
flat angles C4'-P-C4' energy: -55.898
flat angles P-C4'-P energy: -42.536
tors. eta vs tors. theta energy: -85.168
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -946.791550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.791550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.808661 (E_RNA)
where:
Base-Base interactions energy: -687.758
where: short stacking energy: -291.604
Base-Backbone interact. energy: -0.308
local terms energy: -266.742407
where:
bonds (distance) C4'-P energy: -57.162
bonds (distance) P-C4' energy: -43.199
flat angles C4'-P-C4' energy: -52.524
flat angles P-C4'-P energy: -30.915
tors. eta vs tors. theta energy: -82.942
Dist. restrs. and SS energy: 8.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1271.776064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.776064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.269116 (E_RNA)
where:
Base-Base interactions energy: -902.729
where: short stacking energy: -387.235
Base-Backbone interact. energy: -1.461
local terms energy: -368.078821
where:
bonds (distance) C4'-P energy: -68.130
bonds (distance) P-C4' energy: -63.776
flat angles C4'-P-C4' energy: -71.452
flat angles P-C4'-P energy: -53.933
tors. eta vs tors. theta energy: -110.787
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: 4
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -1251.434786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.434786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.294034 (E_RNA)
where:
Base-Base interactions energy: -911.883
where: short stacking energy: -374.746
Base-Backbone interact. energy: -1.807
local terms energy: -338.603618
where:
bonds (distance) C4'-P energy: -59.732
bonds (distance) P-C4' energy: -60.295
flat angles C4'-P-C4' energy: -68.922
flat angles P-C4'-P energy: -46.431
tors. eta vs tors. theta energy: -103.223
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: 3
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -1206.932263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.932263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.519087 (E_RNA)
where:
Base-Base interactions energy: -880.072
where: short stacking energy: -366.803
Base-Backbone interact. energy: -1.384
local terms energy: -326.063207
where:
bonds (distance) C4'-P energy: -54.169
bonds (distance) P-C4' energy: -50.112
flat angles C4'-P-C4' energy: -66.078
flat angles P-C4'-P energy: -52.943
tors. eta vs tors. theta energy: -102.761
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: 4, replica: 2
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -1202.345704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.345704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.331057 (E_RNA)
where:
Base-Base interactions energy: -867.603
where: short stacking energy: -364.202
Base-Backbone interact. energy: -0.986
local terms energy: -334.742719
where:
bonds (distance) C4'-P energy: -56.663
bonds (distance) P-C4' energy: -55.559
flat angles C4'-P-C4' energy: -63.634
flat angles P-C4'-P energy: -52.955
tors. eta vs tors. theta energy: -105.931
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: 170
Temperature: 1.100000
Total energy: -1142.447738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.447738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.299058 (E_RNA)
where:
Base-Base interactions energy: -823.353
where: short stacking energy: -340.022
Base-Backbone interact. energy: 0.117
local terms energy: -325.063478
where:
bonds (distance) C4'-P energy: -61.124
bonds (distance) P-C4' energy: -55.364
flat angles C4'-P-C4' energy: -69.330
flat angles P-C4'-P energy: -44.882
tors. eta vs tors. theta energy: -94.363
Dist. restrs. and SS energy: 5.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -1110.530115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.530115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.182996 (E_RNA)
where:
Base-Base interactions energy: -807.567
where: short stacking energy: -336.850
Base-Backbone interact. energy: 0.526
local terms energy: -305.141858
where:
bonds (distance) C4'-P energy: -56.311
bonds (distance) P-C4' energy: -46.144
flat angles C4'-P-C4' energy: -67.633
flat angles P-C4'-P energy: -39.036
tors. eta vs tors. theta energy: -96.018
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: 7, replica: 9
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -1105.022225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.022225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.121757 (E_RNA)
where:
Base-Base interactions energy: -788.284
where: short stacking energy: -335.988
Base-Backbone interact. energy: 1.833
local terms energy: -320.670293
where:
bonds (distance) C4'-P energy: -53.755
bonds (distance) P-C4' energy: -56.246
flat angles C4'-P-C4' energy: -63.397
flat angles P-C4'-P energy: -45.459
tors. eta vs tors. theta energy: -101.812
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: 8, replica: 7
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -1090.598812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.598812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.850644 (E_RNA)
where:
Base-Base interactions energy: -799.840
where: short stacking energy: -327.151
Base-Backbone interact. energy: 4.520
local terms energy: -296.530803
where:
bonds (distance) C4'-P energy: -46.953
bonds (distance) P-C4' energy: -52.352
flat angles C4'-P-C4' energy: -57.878
flat angles P-C4'-P energy: -48.572
tors. eta vs tors. theta energy: -90.776
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: 9, replica: 1
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -967.787152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.787152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.482752 (E_RNA)
where:
Base-Base interactions energy: -696.643
where: short stacking energy: -290.325
Base-Backbone interact. energy: -1.513
local terms energy: -275.326924
where:
bonds (distance) C4'-P energy: -46.847
bonds (distance) P-C4' energy: -53.504
flat angles C4'-P-C4' energy: -54.122
flat angles P-C4'-P energy: -36.568
tors. eta vs tors. theta energy: -84.287
Dist. restrs. and SS energy: 5.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -1046.929026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.929026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.973037 (E_RNA)
where:
Base-Base interactions energy: -762.778
where: short stacking energy: -305.178
Base-Backbone interact. energy: -1.668
local terms energy: -284.527265
where:
bonds (distance) C4'-P energy: -45.021
bonds (distance) P-C4' energy: -52.157
flat angles C4'-P-C4' energy: -55.505
flat angles P-C4'-P energy: -43.140
tors. eta vs tors. theta energy: -88.705
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: 1, replica: 6
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1260.138546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.138546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.666022 (E_RNA)
where:
Base-Base interactions energy: -915.523
where: short stacking energy: -388.729
Base-Backbone interact. energy: -0.579
local terms energy: -344.563883
where:
bonds (distance) C4'-P energy: -57.284
bonds (distance) P-C4' energy: -57.711
flat angles C4'-P-C4' energy: -75.396
flat angles P-C4'-P energy: -47.903
tors. eta vs tors. theta energy: -106.269
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: 2, replica: 4
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1243.776786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.776786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.534203 (E_RNA)
where:
Base-Base interactions energy: -897.347
where: short stacking energy: -373.182
Base-Backbone interact. energy: -1.295
local terms energy: -345.891690
where:
bonds (distance) C4'-P energy: -52.169
bonds (distance) P-C4' energy: -60.937
flat angles C4'-P-C4' energy: -75.198
flat angles P-C4'-P energy: -54.489
tors. eta vs tors. theta energy: -103.099
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: 3, replica: 3
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -1214.505392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.505392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.740073 (E_RNA)
where:
Base-Base interactions energy: -868.533
where: short stacking energy: -363.305
Base-Backbone interact. energy: -0.961
local terms energy: -346.245903
where:
bonds (distance) C4'-P energy: -60.575
bonds (distance) P-C4' energy: -59.632
flat angles C4'-P-C4' energy: -67.052
flat angles P-C4'-P energy: -51.150
tors. eta vs tors. theta energy: -107.836
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: 10
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -1158.545884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.545884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.905479 (E_RNA)
where:
Base-Base interactions energy: -836.200
where: short stacking energy: -356.694
Base-Backbone interact. energy: 1.880
local terms energy: -327.585085
where:
bonds (distance) C4'-P energy: -57.322
bonds (distance) P-C4' energy: -58.748
flat angles C4'-P-C4' energy: -68.713
flat angles P-C4'-P energy: -46.490
tors. eta vs tors. theta energy: -96.312
Dist. restrs. and SS energy: 3.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -1206.501251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.501251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.011702 (E_RNA)
where:
Base-Base interactions energy: -870.898
where: short stacking energy: -363.744
Base-Backbone interact. energy: -0.149
local terms energy: -335.965375
where:
bonds (distance) C4'-P energy: -60.825
bonds (distance) P-C4' energy: -55.094
flat angles C4'-P-C4' energy: -68.993
flat angles P-C4'-P energy: -44.229
tors. eta vs tors. theta energy: -106.824
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: 5
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -1099.852558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.852558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.754260 (E_RNA)
where:
Base-Base interactions energy: -798.824
where: short stacking energy: -330.038
Base-Backbone interact. energy: 0.404
local terms energy: -302.334801
where:
bonds (distance) C4'-P energy: -51.250
bonds (distance) P-C4' energy: -51.241
flat angles C4'-P-C4' energy: -66.547
flat angles P-C4'-P energy: -42.538
tors. eta vs tors. theta energy: -90.759
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -1062.719902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.719902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.443945 (E_RNA)
where:
Base-Base interactions energy: -767.632
where: short stacking energy: -314.716
Base-Backbone interact. energy: 0.220
local terms energy: -298.031924
where:
bonds (distance) C4'-P energy: -49.527
bonds (distance) P-C4' energy: -55.418
flat angles C4'-P-C4' energy: -63.198
flat angles P-C4'-P energy: -39.136
tors. eta vs tors. theta energy: -90.754
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -1085.455497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.455497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.402822 (E_RNA)
where:
Base-Base interactions energy: -788.882
where: short stacking energy: -334.829
Base-Backbone interact. energy: -0.766
local terms energy: -297.755106
where:
bonds (distance) C4'-P energy: -46.249
bonds (distance) P-C4' energy: -47.157
flat angles C4'-P-C4' energy: -64.831
flat angles P-C4'-P energy: -42.766
tors. eta vs tors. theta energy: -96.753
Dist. restrs. and SS energy: 1.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -968.626935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.626935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.484077 (E_RNA)
where:
Base-Base interactions energy: -694.558
where: short stacking energy: -289.914
Base-Backbone interact. energy: -0.092
local terms energy: -280.833734
where:
bonds (distance) C4'-P energy: -48.679
bonds (distance) P-C4' energy: -51.231
flat angles C4'-P-C4' energy: -53.946
flat angles P-C4'-P energy: -42.387
tors. eta vs tors. theta energy: -84.591
Dist. restrs. and SS energy: 6.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -1021.114741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.114741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.466826 (E_RNA)
where:
Base-Base interactions energy: -759.438
where: short stacking energy: -307.880
Base-Backbone interact. energy: 0.090
local terms energy: -264.118963
where:
bonds (distance) C4'-P energy: -35.606
bonds (distance) P-C4' energy: -50.713
flat angles C4'-P-C4' energy: -56.269
flat angles P-C4'-P energy: -39.034
tors. eta vs tors. theta energy: -82.497
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: 6
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1261.201989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.201989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.724272 (E_RNA)
where:
Base-Base interactions energy: -909.920
where: short stacking energy: -382.013
Base-Backbone interact. energy: 1.450
local terms energy: -353.253769
where:
bonds (distance) C4'-P energy: -59.511
bonds (distance) P-C4' energy: -65.938
flat angles C4'-P-C4' energy: -77.854
flat angles P-C4'-P energy: -45.087
tors. eta vs tors. theta energy: -104.864
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: 172
Temperature: 0.950000
Total energy: -1237.927068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.927068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.687282 (E_RNA)
where:
Base-Base interactions energy: -897.796
where: short stacking energy: -362.961
Base-Backbone interact. energy: -1.723
local terms energy: -339.168456
where:
bonds (distance) C4'-P energy: -60.714
bonds (distance) P-C4' energy: -57.334
flat angles C4'-P-C4' energy: -70.173
flat angles P-C4'-P energy: -48.144
tors. eta vs tors. theta energy: -102.804
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: 3, replica: 3
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -1213.845473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.845473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.587358 (E_RNA)
where:
Base-Base interactions energy: -882.767
where: short stacking energy: -360.697
Base-Backbone interact. energy: -0.261
local terms energy: -331.558972
where:
bonds (distance) C4'-P energy: -59.950
bonds (distance) P-C4' energy: -45.475
flat angles C4'-P-C4' energy: -70.056
flat angles P-C4'-P energy: -50.353
tors. eta vs tors. theta energy: -105.725
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: 10
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -1177.904493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.904493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.365152 (E_RNA)
where:
Base-Base interactions energy: -867.365
where: short stacking energy: -372.693
Base-Backbone interact. energy: -1.105
local terms energy: -313.895340
where:
bonds (distance) C4'-P energy: -50.526
bonds (distance) P-C4' energy: -39.791
flat angles C4'-P-C4' energy: -72.311
flat angles P-C4'-P energy: -49.767
tors. eta vs tors. theta energy: -101.500
Dist. restrs. and SS energy: 4.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -1180.519076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.519076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.048015 (E_RNA)
where:
Base-Base interactions energy: -849.249
where: short stacking energy: -358.500
Base-Backbone interact. energy: -1.983
local terms energy: -329.816433
where:
bonds (distance) C4'-P energy: -55.133
bonds (distance) P-C4' energy: -54.630
flat angles C4'-P-C4' energy: -66.931
flat angles P-C4'-P energy: -45.160
tors. eta vs tors. theta energy: -107.962
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: 5
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -1099.364445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.364445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.219138 (E_RNA)
where:
Base-Base interactions energy: -800.852
where: short stacking energy: -334.085
Base-Backbone interact. energy: -0.811
local terms energy: -299.556439
where:
bonds (distance) C4'-P energy: -45.965
bonds (distance) P-C4' energy: -61.930
flat angles C4'-P-C4' energy: -60.708
flat angles P-C4'-P energy: -38.487
tors. eta vs tors. theta energy: -92.467
Dist. restrs. and SS energy: 1.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -1101.675732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.675732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.028827 (E_RNA)
where:
Base-Base interactions energy: -784.132
where: short stacking energy: -338.639
Base-Backbone interact. energy: 0.705
local terms energy: -320.601719
where:
bonds (distance) C4'-P energy: -54.954
bonds (distance) P-C4' energy: -55.494
flat angles C4'-P-C4' energy: -72.429
flat angles P-C4'-P energy: -40.897
tors. eta vs tors. theta energy: -96.828
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: 9
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -1048.682458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.682458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.011076 (E_RNA)
where:
Base-Base interactions energy: -755.438
where: short stacking energy: -316.868
Base-Backbone interact. energy: -1.583
local terms energy: -296.990028
where:
bonds (distance) C4'-P energy: -56.840
bonds (distance) P-C4' energy: -52.023
flat angles C4'-P-C4' energy: -57.779
flat angles P-C4'-P energy: -38.156
tors. eta vs tors. theta energy: -92.192
Dist. restrs. and SS energy: 5.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -1048.538448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.538448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.837339 (E_RNA)
where:
Base-Base interactions energy: -782.224
where: short stacking energy: -324.035
Base-Backbone interact. energy: 0.061
local terms energy: -270.674141
where:
bonds (distance) C4'-P energy: -47.064
bonds (distance) P-C4' energy: -40.361
flat angles C4'-P-C4' energy: -62.432
flat angles P-C4'-P energy: -32.073
tors. eta vs tors. theta energy: -88.743
Dist. restrs. and SS energy: 4.299 (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: 1
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -987.541605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.541605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.478675 (E_RNA)
where:
Base-Base interactions energy: -707.412
where: short stacking energy: -303.287
Base-Backbone interact. energy: -0.599
local terms energy: -290.467134
where:
bonds (distance) C4'-P energy: -39.742
bonds (distance) P-C4' energy: -57.473
flat angles C4'-P-C4' energy: -63.217
flat angles P-C4'-P energy: -40.364
tors. eta vs tors. theta energy: -89.671
Dist. restrs. and SS energy: 10.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1265.179535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.179535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.880387 (E_RNA)
where:
Base-Base interactions energy: -908.100
where: short stacking energy: -387.440
Base-Backbone interact. energy: -0.131
local terms energy: -357.649087
where:
bonds (distance) C4'-P energy: -62.273
bonds (distance) P-C4' energy: -63.203
flat angles C4'-P-C4' energy: -70.419
flat angles P-C4'-P energy: -52.454
tors. eta vs tors. theta energy: -109.301
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -1255.131565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.131565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.664922 (E_RNA)
where:
Base-Base interactions energy: -903.368
where: short stacking energy: -373.230
Base-Backbone interact. energy: -2.287
local terms energy: -350.009958
where:
bonds (distance) C4'-P energy: -50.994
bonds (distance) P-C4' energy: -64.112
flat angles C4'-P-C4' energy: -77.976
flat angles P-C4'-P energy: -53.093
tors. eta vs tors. theta energy: -103.835
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: 3, replica: 3
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -1222.423424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.423424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.908639 (E_RNA)
where:
Base-Base interactions energy: -876.320
where: short stacking energy: -365.654
Base-Backbone interact. energy: -0.384
local terms energy: -346.204558
where:
bonds (distance) C4'-P energy: -52.734
bonds (distance) P-C4' energy: -66.851
flat angles C4'-P-C4' energy: -65.217
flat angles P-C4'-P energy: -49.594
tors. eta vs tors. theta energy: -111.809
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: 2
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -1182.175748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.175748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.883839 (E_RNA)
where:
Base-Base interactions energy: -862.526
where: short stacking energy: -364.914
Base-Backbone interact. energy: -1.009
local terms energy: -319.348214
where:
bonds (distance) C4'-P energy: -52.702
bonds (distance) P-C4' energy: -46.317
flat angles C4'-P-C4' energy: -65.488
flat angles P-C4'-P energy: -48.543
tors. eta vs tors. theta energy: -106.298
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -1142.627256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.627256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.733331 (E_RNA)
where:
Base-Base interactions energy: -820.360
where: short stacking energy: -348.816
Base-Backbone interact. energy: 2.025
local terms energy: -329.398268
where:
bonds (distance) C4'-P energy: -62.290
bonds (distance) P-C4' energy: -59.439
flat angles C4'-P-C4' energy: -61.976
flat angles P-C4'-P energy: -45.397
tors. eta vs tors. theta energy: -100.297
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: 6, replica: 5
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -1110.579066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.579066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.000606 (E_RNA)
where:
Base-Base interactions energy: -801.144
where: short stacking energy: -326.266
Base-Backbone interact. energy: -1.843
local terms energy: -309.013713
where:
bonds (distance) C4'-P energy: -62.899
bonds (distance) P-C4' energy: -51.034
flat angles C4'-P-C4' energy: -63.638
flat angles P-C4'-P energy: -37.406
tors. eta vs tors. theta energy: -94.037
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -1086.280775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.280775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.119134 (E_RNA)
where:
Base-Base interactions energy: -764.862
where: short stacking energy: -308.176
Base-Backbone interact. energy: 1.688
local terms energy: -323.944766
where:
bonds (distance) C4'-P energy: -62.528
bonds (distance) P-C4' energy: -71.002
flat angles C4'-P-C4' energy: -66.152
flat angles P-C4'-P energy: -34.351
tors. eta vs tors. theta energy: -89.912
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: 8
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -1085.406341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.406341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.899157 (E_RNA)
where:
Base-Base interactions energy: -794.476
where: short stacking energy: -321.694
Base-Backbone interact. energy: 1.031
local terms energy: -294.454996
where:
bonds (distance) C4'-P energy: -64.780
bonds (distance) P-C4' energy: -48.560
flat angles C4'-P-C4' energy: -60.232
flat angles P-C4'-P energy: -34.078
tors. eta vs tors. theta energy: -86.805
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: 9, replica: 9
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -1049.586437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.586437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.278503 (E_RNA)
where:
Base-Base interactions energy: -773.664
where: short stacking energy: -324.550
Base-Backbone interact. energy: -0.617
local terms energy: -280.997612
where:
bonds (distance) C4'-P energy: -46.129
bonds (distance) P-C4' energy: -40.025
flat angles C4'-P-C4' energy: -62.088
flat angles P-C4'-P energy: -39.814
tors. eta vs tors. theta energy: -92.941
Dist. restrs. and SS energy: 5.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -978.527847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.527847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.642362 (E_RNA)
where:
Base-Base interactions energy: -736.771
where: short stacking energy: -307.279
Base-Backbone interact. energy: 0.775
local terms energy: -244.645969
where:
bonds (distance) C4'-P energy: -44.914
bonds (distance) P-C4' energy: -37.598
flat angles C4'-P-C4' energy: -49.925
flat angles P-C4'-P energy: -34.124
tors. eta vs tors. theta energy: -78.085
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: 6
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1268.923599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.923599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.832105 (E_RNA)
where:
Base-Base interactions energy: -903.799
where: short stacking energy: -380.027
Base-Backbone interact. energy: -0.690
local terms energy: -365.342980
where:
bonds (distance) C4'-P energy: -63.173
bonds (distance) P-C4' energy: -67.007
flat angles C4'-P-C4' energy: -69.226
flat angles P-C4'-P energy: -56.312
tors. eta vs tors. theta energy: -109.625
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: 2, replica: 4
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -1267.900953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.900953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.772306 (E_RNA)
where:
Base-Base interactions energy: -907.459
where: short stacking energy: -368.212
Base-Backbone interact. energy: -1.725
local terms energy: -360.588749
where:
bonds (distance) C4'-P energy: -57.006
bonds (distance) P-C4' energy: -66.098
flat angles C4'-P-C4' energy: -76.880
flat angles P-C4'-P energy: -54.935
tors. eta vs tors. theta energy: -105.670
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -1200.271314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.271314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.326161 (E_RNA)
where:
Base-Base interactions energy: -867.534
where: short stacking energy: -359.771
Base-Backbone interact. energy: -1.423
local terms energy: -332.368751
where:
bonds (distance) C4'-P energy: -50.599
bonds (distance) P-C4' energy: -65.850
flat angles C4'-P-C4' energy: -64.421
flat angles P-C4'-P energy: -47.223
tors. eta vs tors. theta energy: -104.276
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: 4, replica: 2
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -1201.379944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.379944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.143160 (E_RNA)
where:
Base-Base interactions energy: -848.936
where: short stacking energy: -366.305
Base-Backbone interact. energy: 2.852
local terms energy: -356.059818
where:
bonds (distance) C4'-P energy: -61.781
bonds (distance) P-C4' energy: -59.299
flat angles C4'-P-C4' energy: -73.252
flat angles P-C4'-P energy: -57.771
tors. eta vs tors. theta energy: -103.955
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: 5, replica: 5
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -1099.500939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.500939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.909116 (E_RNA)
where:
Base-Base interactions energy: -784.442
where: short stacking energy: -330.929
Base-Backbone interact. energy: -2.853
local terms energy: -317.613277
where:
bonds (distance) C4'-P energy: -62.538
bonds (distance) P-C4' energy: -60.744
flat angles C4'-P-C4' energy: -63.776
flat angles P-C4'-P energy: -41.859
tors. eta vs tors. theta energy: -88.697
Dist. restrs. and SS energy: 5.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -1115.469740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.469740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.838125 (E_RNA)
where:
Base-Base interactions energy: -813.679
where: short stacking energy: -343.798
Base-Backbone interact. energy: -2.917
local terms energy: -302.242052
where:
bonds (distance) C4'-P energy: -41.941
bonds (distance) P-C4' energy: -56.327
flat angles C4'-P-C4' energy: -68.230
flat angles P-C4'-P energy: -43.410
tors. eta vs tors. theta energy: -92.333
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: 7, replica: 8
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -1083.698901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.698901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.494673 (E_RNA)
where:
Base-Base interactions energy: -776.517
where: short stacking energy: -319.877
Base-Backbone interact. energy: -0.482
local terms energy: -308.495416
where:
bonds (distance) C4'-P energy: -56.424
bonds (distance) P-C4' energy: -53.881
flat angles C4'-P-C4' energy: -61.880
flat angles P-C4'-P energy: -44.903
tors. eta vs tors. theta energy: -91.407
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: 8, replica: 7
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -1079.000180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.000180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.219988 (E_RNA)
where:
Base-Base interactions energy: -771.021
where: short stacking energy: -321.261
Base-Backbone interact. energy: 1.322
local terms energy: -309.520670
where:
bonds (distance) C4'-P energy: -54.031
bonds (distance) P-C4' energy: -59.238
flat angles C4'-P-C4' energy: -59.547
flat angles P-C4'-P energy: -44.154
tors. eta vs tors. theta energy: -92.551
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: 1
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -1010.813846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.813846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.597039 (E_RNA)
where:
Base-Base interactions energy: -734.486
where: short stacking energy: -297.994
Base-Backbone interact. energy: 0.881
local terms energy: -279.992395
where:
bonds (distance) C4'-P energy: -39.744
bonds (distance) P-C4' energy: -50.894
flat angles C4'-P-C4' energy: -61.023
flat angles P-C4'-P energy: -40.950
tors. eta vs tors. theta energy: -87.381
Dist. restrs. and SS energy: 2.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -1017.444228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.444228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.566400 (E_RNA)
where:
Base-Base interactions energy: -746.789
where: short stacking energy: -308.080
Base-Backbone interact. energy: -0.152
local terms energy: -274.624940
where:
bonds (distance) C4'-P energy: -41.503
bonds (distance) P-C4' energy: -47.852
flat angles C4'-P-C4' energy: -63.882
flat angles P-C4'-P energy: -36.495
tors. eta vs tors. theta energy: -84.894
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: 1, replica: 6
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1264.319838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.319838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.996607 (E_RNA)
where:
Base-Base interactions energy: -910.356
where: short stacking energy: -386.299
Base-Backbone interact. energy: -0.559
local terms energy: -354.081984
where:
bonds (distance) C4'-P energy: -47.583
bonds (distance) P-C4' energy: -65.036
flat angles C4'-P-C4' energy: -73.647
flat angles P-C4'-P energy: -53.538
tors. eta vs tors. theta energy: -114.278
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: 4
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1263.366117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.366117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.872809 (E_RNA)
where:
Base-Base interactions energy: -927.364
where: short stacking energy: -372.780
Base-Backbone interact. energy: -0.930
local terms energy: -335.578186
where:
bonds (distance) C4'-P energy: -52.739
bonds (distance) P-C4' energy: -58.328
flat angles C4'-P-C4' energy: -72.072
flat angles P-C4'-P energy: -46.151
tors. eta vs tors. theta energy: -106.288
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: 3, replica: 3
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -1217.468544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.468544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.146338 (E_RNA)
where:
Base-Base interactions energy: -865.660
where: short stacking energy: -373.522
Base-Backbone interact. energy: 0.044
local terms energy: -352.529488
where:
bonds (distance) C4'-P energy: -58.404
bonds (distance) P-C4' energy: -58.619
flat angles C4'-P-C4' energy: -76.364
flat angles P-C4'-P energy: -50.807
tors. eta vs tors. theta energy: -108.334
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: 4, replica: 2
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -1186.584934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.584934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.364981 (E_RNA)
where:
Base-Base interactions energy: -854.201
where: short stacking energy: -371.338
Base-Backbone interact. energy: -1.099
local terms energy: -332.064945
where:
bonds (distance) C4'-P energy: -59.024
bonds (distance) P-C4' energy: -55.619
flat angles C4'-P-C4' energy: -68.135
flat angles P-C4'-P energy: -39.380
tors. eta vs tors. theta energy: -109.907
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: 5, replica: 5
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -1111.057862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.057862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.920478 (E_RNA)
where:
Base-Base interactions energy: -799.409
where: short stacking energy: -310.994
Base-Backbone interact. energy: 0.737
local terms energy: -313.248082
where:
bonds (distance) C4'-P energy: -53.122
bonds (distance) P-C4' energy: -63.890
flat angles C4'-P-C4' energy: -67.980
flat angles P-C4'-P energy: -43.429
tors. eta vs tors. theta energy: -84.828
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: 6, replica: 8
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -1128.087148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.087148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.774773 (E_RNA)
where:
Base-Base interactions energy: -829.145
where: short stacking energy: -325.752
Base-Backbone interact. energy: 0.361
local terms energy: -299.991140
where:
bonds (distance) C4'-P energy: -53.288
bonds (distance) P-C4' energy: -62.006
flat angles C4'-P-C4' energy: -57.538
flat angles P-C4'-P energy: -39.227
tors. eta vs tors. theta energy: -87.932
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: 10
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -1108.728381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.728381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.191972 (E_RNA)
where:
Base-Base interactions energy: -798.920
where: short stacking energy: -345.641
Base-Backbone interact. energy: -2.235
local terms energy: -312.036805
where:
bonds (distance) C4'-P energy: -58.951
bonds (distance) P-C4' energy: -61.969
flat angles C4'-P-C4' energy: -64.321
flat angles P-C4'-P energy: -35.783
tors. eta vs tors. theta energy: -91.013
Dist. restrs. and SS energy: 4.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -1068.202622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.202622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.274138 (E_RNA)
where:
Base-Base interactions energy: -778.349
where: short stacking energy: -327.711
Base-Backbone interact. energy: 0.885
local terms energy: -292.810067
where:
bonds (distance) C4'-P energy: -50.147
bonds (distance) P-C4' energy: -50.199
flat angles C4'-P-C4' energy: -59.827
flat angles P-C4'-P energy: -42.754
tors. eta vs tors. theta energy: -89.883
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -1009.340853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.340853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.665297 (E_RNA)
where:
Base-Base interactions energy: -740.561
where: short stacking energy: -304.114
Base-Backbone interact. energy: -1.525
local terms energy: -272.579043
where:
bonds (distance) C4'-P energy: -39.852
bonds (distance) P-C4' energy: -50.198
flat angles C4'-P-C4' energy: -58.386
flat angles P-C4'-P energy: -37.992
tors. eta vs tors. theta energy: -86.150
Dist. restrs. and SS energy: 5.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -1007.108452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.108452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.204947 (E_RNA)
where:
Base-Base interactions energy: -736.669
where: short stacking energy: -308.627
Base-Backbone interact. energy: -2.867
local terms energy: -274.668276
where:
bonds (distance) C4'-P energy: -39.018
bonds (distance) P-C4' energy: -43.894
flat angles C4'-P-C4' energy: -58.376
flat angles P-C4'-P energy: -38.299
tors. eta vs tors. theta energy: -95.082
Dist. restrs. and SS energy: 7.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1288.740296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.740296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.349588 (E_RNA)
where:
Base-Base interactions energy: -913.678
where: short stacking energy: -386.438
Base-Backbone interact. energy: -0.728
local terms energy: -374.942798
where:
bonds (distance) C4'-P energy: -64.235
bonds (distance) P-C4' energy: -67.259
flat angles C4'-P-C4' energy: -76.962
flat angles P-C4'-P energy: -52.128
tors. eta vs tors. theta energy: -114.358
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -1264.650121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.650121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.536404 (E_RNA)
where:
Base-Base interactions energy: -914.545
where: short stacking energy: -374.773
Base-Backbone interact. energy: 1.144
local terms energy: -352.135759
where:
bonds (distance) C4'-P energy: -61.004
bonds (distance) P-C4' energy: -63.324
flat angles C4'-P-C4' energy: -69.120
flat angles P-C4'-P energy: -51.865
tors. eta vs tors. theta energy: -106.822
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: 3, replica: 3
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -1219.500165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.500165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.855760 (E_RNA)
where:
Base-Base interactions energy: -888.731
where: short stacking energy: -376.759
Base-Backbone interact. energy: -0.871
local terms energy: -331.253617
where:
bonds (distance) C4'-P energy: -45.673
bonds (distance) P-C4' energy: -58.698
flat angles C4'-P-C4' energy: -68.950
flat angles P-C4'-P energy: -49.266
tors. eta vs tors. theta energy: -108.666
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: 4, replica: 2
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -1208.209380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.209380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.067507 (E_RNA)
where:
Base-Base interactions energy: -862.680
where: short stacking energy: -369.528
Base-Backbone interact. energy: -1.218
local terms energy: -345.169794
where:
bonds (distance) C4'-P energy: -57.450
bonds (distance) P-C4' energy: -63.405
flat angles C4'-P-C4' energy: -65.227
flat angles P-C4'-P energy: -53.777
tors. eta vs tors. theta energy: -105.311
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -1127.882739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.882739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.793715 (E_RNA)
where:
Base-Base interactions energy: -804.896
where: short stacking energy: -326.312
Base-Backbone interact. energy: 0.158
local terms energy: -325.055686
where:
bonds (distance) C4'-P energy: -57.685
bonds (distance) P-C4' energy: -59.707
flat angles C4'-P-C4' energy: -63.975
flat angles P-C4'-P energy: -46.893
tors. eta vs tors. theta energy: -96.795
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: 6, replica: 8
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -1113.472068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.472068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.704696 (E_RNA)
where:
Base-Base interactions energy: -796.927
where: short stacking energy: -343.765
Base-Backbone interact. energy: -0.030
local terms energy: -318.747660
where:
bonds (distance) C4'-P energy: -62.675
bonds (distance) P-C4' energy: -62.781
flat angles C4'-P-C4' energy: -59.073
flat angles P-C4'-P energy: -42.094
tors. eta vs tors. theta energy: -92.125
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -1087.598550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.598550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.917864 (E_RNA)
where:
Base-Base interactions energy: -791.346
where: short stacking energy: -340.164
Base-Backbone interact. energy: -0.661
local terms energy: -296.911676
where:
bonds (distance) C4'-P energy: -50.227
bonds (distance) P-C4' energy: -56.732
flat angles C4'-P-C4' energy: -62.938
flat angles P-C4'-P energy: -35.322
tors. eta vs tors. theta energy: -91.691
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -1043.338862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.338862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.066904 (E_RNA)
where:
Base-Base interactions energy: -764.890
where: short stacking energy: -315.871
Base-Backbone interact. energy: 1.152
local terms energy: -282.328856
where:
bonds (distance) C4'-P energy: -58.282
bonds (distance) P-C4' energy: -41.562
flat angles C4'-P-C4' energy: -71.597
flat angles P-C4'-P energy: -29.805
tors. eta vs tors. theta energy: -81.083
Dist. restrs. and SS energy: 2.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -1033.764596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.764596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.678940 (E_RNA)
where:
Base-Base interactions energy: -747.209
where: short stacking energy: -292.168
Base-Backbone interact. energy: 0.242
local terms energy: -294.711723
where:
bonds (distance) C4'-P energy: -51.963
bonds (distance) P-C4' energy: -49.378
flat angles C4'-P-C4' energy: -63.530
flat angles P-C4'-P energy: -40.360
tors. eta vs tors. theta energy: -89.481
Dist. restrs. and SS energy: 7.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -958.971049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.971049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.522788 (E_RNA)
where:
Base-Base interactions energy: -707.189
where: short stacking energy: -280.796
Base-Backbone interact. energy: 2.528
local terms energy: -257.861981
where:
bonds (distance) C4'-P energy: -48.140
bonds (distance) P-C4' energy: -44.240
flat angles C4'-P-C4' energy: -54.275
flat angles P-C4'-P energy: -32.238
tors. eta vs tors. theta energy: -78.969
Dist. restrs. and SS energy: 3.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1285.339510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.339510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.529593 (E_RNA)
where:
Base-Base interactions energy: -907.016
where: short stacking energy: -405.443
Base-Backbone interact. energy: -1.360
local terms energy: -378.153373
where:
bonds (distance) C4'-P energy: -67.396
bonds (distance) P-C4' energy: -68.181
flat angles C4'-P-C4' energy: -75.766
flat angles P-C4'-P energy: -51.353
tors. eta vs tors. theta energy: -115.457
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: 2, replica: 4
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -1260.011465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.011465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.664357 (E_RNA)
where:
Base-Base interactions energy: -905.921
where: short stacking energy: -362.791
Base-Backbone interact. energy: 0.015
local terms energy: -354.758805
where:
bonds (distance) C4'-P energy: -66.201
bonds (distance) P-C4' energy: -62.718
flat angles C4'-P-C4' energy: -70.555
flat angles P-C4'-P energy: -51.045
tors. eta vs tors. theta energy: -104.240
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: 3
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -1204.147214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.147214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.355985 (E_RNA)
where:
Base-Base interactions energy: -868.648
where: short stacking energy: -358.622
Base-Backbone interact. energy: -0.546
local terms energy: -335.162119
where:
bonds (distance) C4'-P energy: -57.493
bonds (distance) P-C4' energy: -52.888
flat angles C4'-P-C4' energy: -71.317
flat angles P-C4'-P energy: -43.964
tors. eta vs tors. theta energy: -109.500
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -1205.662956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.662956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.845629 (E_RNA)
where:
Base-Base interactions energy: -855.989
where: short stacking energy: -365.543
Base-Backbone interact. energy: -1.373
local terms energy: -349.482869
where:
bonds (distance) C4'-P energy: -59.715
bonds (distance) P-C4' energy: -59.491
flat angles C4'-P-C4' energy: -69.007
flat angles P-C4'-P energy: -53.151
tors. eta vs tors. theta energy: -108.118
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -1094.345999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.345999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.126524 (E_RNA)
where:
Base-Base interactions energy: -785.859
where: short stacking energy: -327.880
Base-Backbone interact. energy: 0.382
local terms energy: -310.649325
where:
bonds (distance) C4'-P energy: -54.419
bonds (distance) P-C4' energy: -61.799
flat angles C4'-P-C4' energy: -62.455
flat angles P-C4'-P energy: -39.873
tors. eta vs tors. theta energy: -92.103
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -1129.889974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.889974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.735181 (E_RNA)
where:
Base-Base interactions energy: -834.383
where: short stacking energy: -335.788
Base-Backbone interact. energy: -2.702
local terms energy: -294.650255
where:
bonds (distance) C4'-P energy: -50.369
bonds (distance) P-C4' energy: -47.759
flat angles C4'-P-C4' energy: -57.848
flat angles P-C4'-P energy: -49.541
tors. eta vs tors. theta energy: -89.133
Dist. restrs. and SS energy: 1.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -1089.787391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.787391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.830015 (E_RNA)
where:
Base-Base interactions energy: -780.976
where: short stacking energy: -325.937
Base-Backbone interact. energy: -2.616
local terms energy: -307.238073
where:
bonds (distance) C4'-P energy: -46.827
bonds (distance) P-C4' energy: -53.855
flat angles C4'-P-C4' energy: -66.428
flat angles P-C4'-P energy: -38.872
tors. eta vs tors. theta energy: -101.256
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -1065.573936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.573936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.920532 (E_RNA)
where:
Base-Base interactions energy: -760.121
where: short stacking energy: -331.065
Base-Backbone interact. energy: -0.778
local terms energy: -308.021468
where:
bonds (distance) C4'-P energy: -51.093
bonds (distance) P-C4' energy: -64.586
flat angles C4'-P-C4' energy: -64.759
flat angles P-C4'-P energy: -31.984
tors. eta vs tors. theta energy: -95.600
Dist. restrs. and SS energy: 3.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -1040.510107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.510107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.118274 (E_RNA)
where:
Base-Base interactions energy: -750.715
where: short stacking energy: -293.604
Base-Backbone interact. energy: -0.034
local terms energy: -291.368682
where:
bonds (distance) C4'-P energy: -45.337
bonds (distance) P-C4' energy: -58.559
flat angles C4'-P-C4' energy: -63.766
flat angles P-C4'-P energy: -43.040
tors. eta vs tors. theta energy: -80.667
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: 10, replica: 1
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -968.784767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.784767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.130943 (E_RNA)
where:
Base-Base interactions energy: -689.566
where: short stacking energy: -294.893
Base-Backbone interact. energy: 0.202
local terms energy: -283.766899
where:
bonds (distance) C4'-P energy: -57.479
bonds (distance) P-C4' energy: -53.124
flat angles C4'-P-C4' energy: -57.246
flat angles P-C4'-P energy: -30.284
tors. eta vs tors. theta energy: -85.634
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: 1, replica: 6
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1259.414313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.414313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.128790 (E_RNA)
where:
Base-Base interactions energy: -902.848
where: short stacking energy: -384.402
Base-Backbone interact. energy: -0.917
local terms energy: -356.363006
where:
bonds (distance) C4'-P energy: -62.795
bonds (distance) P-C4' energy: -56.973
flat angles C4'-P-C4' energy: -68.304
flat angles P-C4'-P energy: -52.498
tors. eta vs tors. theta energy: -115.794
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: 2, replica: 4
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -1257.944664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.944664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.367190 (E_RNA)
where:
Base-Base interactions energy: -917.319
where: short stacking energy: -370.542
Base-Backbone interact. energy: 2.759
local terms energy: -343.807033
where:
bonds (distance) C4'-P energy: -57.440
bonds (distance) P-C4' energy: -55.335
flat angles C4'-P-C4' energy: -72.090
flat angles P-C4'-P energy: -55.695
tors. eta vs tors. theta energy: -103.247
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: 178
Temperature: 1.000000
Total energy: -1222.268448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.268448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.166862 (E_RNA)
where:
Base-Base interactions energy: -873.182
where: short stacking energy: -359.379
Base-Backbone interact. energy: -0.575
local terms energy: -349.410206
where:
bonds (distance) C4'-P energy: -60.063
bonds (distance) P-C4' energy: -61.550
flat angles C4'-P-C4' energy: -71.264
flat angles P-C4'-P energy: -49.667
tors. eta vs tors. theta energy: -106.867
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -1179.363194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.363194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.437833 (E_RNA)
where:
Base-Base interactions energy: -851.880
where: short stacking energy: -369.097
Base-Backbone interact. energy: 1.500
local terms energy: -330.057120
where:
bonds (distance) C4'-P energy: -51.107
bonds (distance) P-C4' energy: -55.535
flat angles C4'-P-C4' energy: -70.503
flat angles P-C4'-P energy: -50.039
tors. eta vs tors. theta energy: -102.872
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: 8
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -1138.205711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.205711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.431532 (E_RNA)
where:
Base-Base interactions energy: -806.986
where: short stacking energy: -321.320
Base-Backbone interact. energy: -0.790
local terms energy: -332.655676
where:
bonds (distance) C4'-P energy: -57.449
bonds (distance) P-C4' energy: -62.612
flat angles C4'-P-C4' energy: -69.439
flat angles P-C4'-P energy: -49.027
tors. eta vs tors. theta energy: -94.129
Dist. restrs. and SS energy: 2.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -1098.198729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.198729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.923519 (E_RNA)
where:
Base-Base interactions energy: -795.357
where: short stacking energy: -330.026
Base-Backbone interact. energy: -1.257
local terms energy: -302.308831
where:
bonds (distance) C4'-P energy: -48.796
bonds (distance) P-C4' energy: -56.317
flat angles C4'-P-C4' energy: -66.807
flat angles P-C4'-P energy: -39.854
tors. eta vs tors. theta energy: -90.535
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -1073.928957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.928957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.855087 (E_RNA)
where:
Base-Base interactions energy: -784.507
where: short stacking energy: -313.788
Base-Backbone interact. energy: -1.327
local terms energy: -289.020936
where:
bonds (distance) C4'-P energy: -50.923
bonds (distance) P-C4' energy: -50.070
flat angles C4'-P-C4' energy: -62.049
flat angles P-C4'-P energy: -40.807
tors. eta vs tors. theta energy: -85.171
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: 8, replica: 7
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -1068.716342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.264559 (E_RNA)
where:
Base-Base interactions energy: -783.870
where: short stacking energy: -327.602
Base-Backbone interact. energy: -1.354
local terms energy: -284.040590
where:
bonds (distance) C4'-P energy: -38.381
bonds (distance) P-C4' energy: -53.057
flat angles C4'-P-C4' energy: -58.641
flat angles P-C4'-P energy: -42.925
tors. eta vs tors. theta energy: -91.037
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: 9, replica: 10
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -1058.568038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.568038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.241487 (E_RNA)
where:
Base-Base interactions energy: -757.690
where: short stacking energy: -305.654
Base-Backbone interact. energy: -2.290
local terms energy: -302.261844
where:
bonds (distance) C4'-P energy: -52.663
bonds (distance) P-C4' energy: -56.294
flat angles C4'-P-C4' energy: -65.312
flat angles P-C4'-P energy: -46.493
tors. eta vs tors. theta energy: -81.501
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: 10, replica: 1
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -957.439949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.439949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.747761 (E_RNA)
where:
Base-Base interactions energy: -697.250
where: short stacking energy: -299.670
Base-Backbone interact. energy: -0.209
local terms energy: -267.289133
where:
bonds (distance) C4'-P energy: -38.886
bonds (distance) P-C4' energy: -60.132
flat angles C4'-P-C4' energy: -59.662
flat angles P-C4'-P energy: -33.015
tors. eta vs tors. theta energy: -75.594
Dist. restrs. and SS energy: 7.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1274.509770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.509770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.845336 (E_RNA)
where:
Base-Base interactions energy: -916.149
where: short stacking energy: -391.391
Base-Backbone interact. energy: -0.667
local terms energy: -358.029235
where:
bonds (distance) C4'-P energy: -61.101
bonds (distance) P-C4' energy: -59.042
flat angles C4'-P-C4' energy: -76.317
flat angles P-C4'-P energy: -52.089
tors. eta vs tors. theta energy: -109.480
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -1257.149197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.149197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.133828 (E_RNA)
where:
Base-Base interactions energy: -916.133
where: short stacking energy: -363.669
Base-Backbone interact. energy: -0.723
local terms energy: -341.277987
where:
bonds (distance) C4'-P energy: -51.879
bonds (distance) P-C4' energy: -68.178
flat angles C4'-P-C4' energy: -68.776
flat angles P-C4'-P energy: -45.806
tors. eta vs tors. theta energy: -106.638
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: 3, replica: 2
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -1226.692559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.692559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.178490 (E_RNA)
where:
Base-Base interactions energy: -879.867
where: short stacking energy: -364.610
Base-Backbone interact. energy: 0.826
local terms energy: -348.137780
where:
bonds (distance) C4'-P energy: -55.510
bonds (distance) P-C4' energy: -54.126
flat angles C4'-P-C4' energy: -66.884
flat angles P-C4'-P energy: -54.882
tors. eta vs tors. theta energy: -116.737
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: 4, replica: 8
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -1165.325779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.325779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.375517 (E_RNA)
where:
Base-Base interactions energy: -847.490
where: short stacking energy: -361.860
Base-Backbone interact. energy: -2.464
local terms energy: -316.421210
where:
bonds (distance) C4'-P energy: -54.541
bonds (distance) P-C4' energy: -55.845
flat angles C4'-P-C4' energy: -62.320
flat angles P-C4'-P energy: -46.336
tors. eta vs tors. theta energy: -97.379
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: 5, replica: 3
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -1154.171709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.171709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.041170 (E_RNA)
where:
Base-Base interactions energy: -822.551
where: short stacking energy: -353.745
Base-Backbone interact. energy: -0.219
local terms energy: -332.270888
where:
bonds (distance) C4'-P energy: -60.022
bonds (distance) P-C4' energy: -54.089
flat angles C4'-P-C4' energy: -62.434
flat angles P-C4'-P energy: -53.263
tors. eta vs tors. theta energy: -102.463
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: 9
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -1107.796391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.796391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.242280 (E_RNA)
where:
Base-Base interactions energy: -792.510
where: short stacking energy: -340.688
Base-Backbone interact. energy: -1.063
local terms energy: -316.670154
where:
bonds (distance) C4'-P energy: -58.792
bonds (distance) P-C4' energy: -60.377
flat angles C4'-P-C4' energy: -62.553
flat angles P-C4'-P energy: -40.326
tors. eta vs tors. theta energy: -94.622
Dist. restrs. and SS energy: 2.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -1063.620046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.620046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.587844 (E_RNA)
where:
Base-Base interactions energy: -772.083
where: short stacking energy: -320.640
Base-Backbone interact. energy: -0.103
local terms energy: -292.402614
where:
bonds (distance) C4'-P energy: -50.567
bonds (distance) P-C4' energy: -48.452
flat angles C4'-P-C4' energy: -68.472
flat angles P-C4'-P energy: -38.028
tors. eta vs tors. theta energy: -86.884
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: 8, replica: 7
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -1071.684717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.684717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.054555 (E_RNA)
where:
Base-Base interactions energy: -785.017
where: short stacking energy: -332.839
Base-Backbone interact. energy: 0.146
local terms energy: -288.183161
where:
bonds (distance) C4'-P energy: -48.356
bonds (distance) P-C4' energy: -49.632
flat angles C4'-P-C4' energy: -55.416
flat angles P-C4'-P energy: -42.738
tors. eta vs tors. theta energy: -92.042
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: 9, replica: 10
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -1036.417661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.417661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.708161 (E_RNA)
where:
Base-Base interactions energy: -756.847
where: short stacking energy: -306.626
Base-Backbone interact. energy: 1.426
local terms energy: -282.287313
where:
bonds (distance) C4'-P energy: -55.806
bonds (distance) P-C4' energy: -43.812
flat angles C4'-P-C4' energy: -59.537
flat angles P-C4'-P energy: -41.135
tors. eta vs tors. theta energy: -81.997
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: 1
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -957.866098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.866098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.521765 (E_RNA)
where:
Base-Base interactions energy: -686.618
where: short stacking energy: -287.404
Base-Backbone interact. energy: -1.137
local terms energy: -281.767355
where:
bonds (distance) C4'-P energy: -59.035
bonds (distance) P-C4' energy: -41.503
flat angles C4'-P-C4' energy: -60.435
flat angles P-C4'-P energy: -35.750
tors. eta vs tors. theta energy: -85.043
Dist. restrs. and SS energy: 11.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1260.468568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.468568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.358396 (E_RNA)
where:
Base-Base interactions energy: -899.915
where: short stacking energy: -398.199
Base-Backbone interact. energy: -2.015
local terms energy: -359.428754
where:
bonds (distance) C4'-P energy: -56.615
bonds (distance) P-C4' energy: -61.916
flat angles C4'-P-C4' energy: -75.682
flat angles P-C4'-P energy: -48.162
tors. eta vs tors. theta energy: -117.055
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: 2, replica: 4
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -1242.866040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.866040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.243373 (E_RNA)
where:
Base-Base interactions energy: -894.971
where: short stacking energy: -358.001
Base-Backbone interact. energy: -2.252
local terms energy: -346.019654
where:
bonds (distance) C4'-P energy: -62.204
bonds (distance) P-C4' energy: -61.382
flat angles C4'-P-C4' energy: -69.425
flat angles P-C4'-P energy: -47.905
tors. eta vs tors. theta energy: -105.104
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -1175.499190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.499190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.772611 (E_RNA)
where:
Base-Base interactions energy: -840.370
where: short stacking energy: -358.097
Base-Backbone interact. energy: -1.665
local terms energy: -334.737486
where:
bonds (distance) C4'-P energy: -65.083
bonds (distance) P-C4' energy: -62.770
flat angles C4'-P-C4' energy: -64.515
flat angles P-C4'-P energy: -49.416
tors. eta vs tors. theta energy: -92.954
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -1184.979157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.979157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.531535 (E_RNA)
where:
Base-Base interactions energy: -851.516
where: short stacking energy: -362.145
Base-Backbone interact. energy: -1.092
local terms energy: -332.923103
where:
bonds (distance) C4'-P energy: -56.091
bonds (distance) P-C4' energy: -54.709
flat angles C4'-P-C4' energy: -63.762
flat angles P-C4'-P energy: -51.501
tors. eta vs tors. theta energy: -106.860
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -1167.555784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.555784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.205547 (E_RNA)
where:
Base-Base interactions energy: -843.160
where: short stacking energy: -355.794
Base-Backbone interact. energy: -0.294
local terms energy: -324.751050
where:
bonds (distance) C4'-P energy: -45.793
bonds (distance) P-C4' energy: -53.101
flat angles C4'-P-C4' energy: -67.981
flat angles P-C4'-P energy: -52.041
tors. eta vs tors. theta energy: -105.835
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: 9
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -1111.413395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.413395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.695075 (E_RNA)
where:
Base-Base interactions energy: -803.697
where: short stacking energy: -341.831
Base-Backbone interact. energy: -1.115
local terms energy: -313.882541
where:
bonds (distance) C4'-P energy: -54.730
bonds (distance) P-C4' energy: -61.304
flat angles C4'-P-C4' energy: -66.701
flat angles P-C4'-P energy: -43.697
tors. eta vs tors. theta energy: -87.450
Dist. restrs. and SS energy: 7.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -1080.818410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.818410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.778674 (E_RNA)
where:
Base-Base interactions energy: -787.644
where: short stacking energy: -333.072
Base-Backbone interact. energy: 5.523
local terms energy: -299.658002
where:
bonds (distance) C4'-P energy: -44.578
bonds (distance) P-C4' energy: -54.078
flat angles C4'-P-C4' energy: -66.664
flat angles P-C4'-P energy: -39.680
tors. eta vs tors. theta energy: -94.658
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: 8, replica: 5
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -1078.117579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.117579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.832444 (E_RNA)
where:
Base-Base interactions energy: -778.999
where: short stacking energy: -319.548
Base-Backbone interact. energy: 2.992
local terms energy: -304.825591
where:
bonds (distance) C4'-P energy: -57.276
bonds (distance) P-C4' energy: -59.523
flat angles C4'-P-C4' energy: -64.876
flat angles P-C4'-P energy: -35.896
tors. eta vs tors. theta energy: -87.255
Dist. restrs. and SS energy: 2.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -1000.425330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.425330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.189350 (E_RNA)
where:
Base-Base interactions energy: -721.245
where: short stacking energy: -295.093
Base-Backbone interact. energy: -2.306
local terms energy: -280.638486
where:
bonds (distance) C4'-P energy: -51.641
bonds (distance) P-C4' energy: -48.676
flat angles C4'-P-C4' energy: -60.602
flat angles P-C4'-P energy: -37.126
tors. eta vs tors. theta energy: -82.593
Dist. restrs. and SS energy: 3.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -1011.602649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.602649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.711900 (E_RNA)
where:
Base-Base interactions energy: -744.522
where: short stacking energy: -308.334
Base-Backbone interact. energy: -0.345
local terms energy: -269.845140
where:
bonds (distance) C4'-P energy: -43.617
bonds (distance) P-C4' energy: -50.530
flat angles C4'-P-C4' energy: -51.005
flat angles P-C4'-P energy: -39.115
tors. eta vs tors. theta energy: -85.578
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1265.357323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.357323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.913375 (E_RNA)
where:
Base-Base interactions energy: -899.237
where: short stacking energy: -387.368
Base-Backbone interact. energy: -1.213
local terms energy: -365.463453
where:
bonds (distance) C4'-P energy: -59.883
bonds (distance) P-C4' energy: -67.542
flat angles C4'-P-C4' energy: -77.028
flat angles P-C4'-P energy: -49.371
tors. eta vs tors. theta energy: -111.638
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -1245.685407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.685407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.515848 (E_RNA)
where:
Base-Base interactions energy: -899.987
where: short stacking energy: -363.474
Base-Backbone interact. energy: -2.322
local terms energy: -344.206937
where:
bonds (distance) C4'-P energy: -62.139
bonds (distance) P-C4' energy: -61.725
flat angles C4'-P-C4' energy: -68.733
flat angles P-C4'-P energy: -46.026
tors. eta vs tors. theta energy: -105.584
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: 8
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -1167.859299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.859299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.340010 (E_RNA)
where:
Base-Base interactions energy: -836.193
where: short stacking energy: -337.187
Base-Backbone interact. energy: 1.185
local terms energy: -334.332570
where:
bonds (distance) C4'-P energy: -53.720
bonds (distance) P-C4' energy: -60.961
flat angles C4'-P-C4' energy: -66.064
flat angles P-C4'-P energy: -56.898
tors. eta vs tors. theta energy: -96.690
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: 181
Temperature: 1.050000
Total energy: -1190.895512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.895512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.664302 (E_RNA)
where:
Base-Base interactions energy: -862.069
where: short stacking energy: -375.510
Base-Backbone interact. energy: -0.242
local terms energy: -330.353908
where:
bonds (distance) C4'-P energy: -55.732
bonds (distance) P-C4' energy: -54.622
flat angles C4'-P-C4' energy: -71.840
flat angles P-C4'-P energy: -45.461
tors. eta vs tors. theta energy: -102.700
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: 5, replica: 2
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -1160.506711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.506711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.361167 (E_RNA)
where:
Base-Base interactions energy: -839.194
where: short stacking energy: -337.579
Base-Backbone interact. energy: -1.443
local terms energy: -320.723424
where:
bonds (distance) C4'-P energy: -45.125
bonds (distance) P-C4' energy: -54.154
flat angles C4'-P-C4' energy: -70.345
flat angles P-C4'-P energy: -51.365
tors. eta vs tors. theta energy: -99.734
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: 6, replica: 9
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -1105.127733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.127733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.780768 (E_RNA)
where:
Base-Base interactions energy: -803.899
where: short stacking energy: -339.137
Base-Backbone interact. energy: 0.692
local terms energy: -303.574482
where:
bonds (distance) C4'-P energy: -54.161
bonds (distance) P-C4' energy: -49.436
flat angles C4'-P-C4' energy: -62.578
flat angles P-C4'-P energy: -48.690
tors. eta vs tors. theta energy: -88.709
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: 7, replica: 7
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -1119.726893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.726893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.519673 (E_RNA)
where:
Base-Base interactions energy: -810.547
where: short stacking energy: -347.207
Base-Backbone interact. energy: -0.792
local terms energy: -309.181024
where:
bonds (distance) C4'-P energy: -48.477
bonds (distance) P-C4' energy: -47.310
flat angles C4'-P-C4' energy: -69.656
flat angles P-C4'-P energy: -48.667
tors. eta vs tors. theta energy: -95.070
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -1054.591722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.591722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.874046 (E_RNA)
where:
Base-Base interactions energy: -761.487
where: short stacking energy: -298.924
Base-Backbone interact. energy: -1.319
local terms energy: -293.068630
where:
bonds (distance) C4'-P energy: -51.362
bonds (distance) P-C4' energy: -53.084
flat angles C4'-P-C4' energy: -70.200
flat angles P-C4'-P energy: -40.511
tors. eta vs tors. theta energy: -77.911
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: 9, replica: 1
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -980.079036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.079036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.834538 (E_RNA)
where:
Base-Base interactions energy: -698.437
where: short stacking energy: -304.469
Base-Backbone interact. energy: -0.910
local terms energy: -291.487473
where:
bonds (distance) C4'-P energy: -53.738
bonds (distance) P-C4' energy: -54.489
flat angles C4'-P-C4' energy: -56.002
flat angles P-C4'-P energy: -44.732
tors. eta vs tors. theta energy: -82.527
Dist. restrs. and SS energy: 10.756 (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: 10
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -1000.285095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.285095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.524819 (E_RNA)
where:
Base-Base interactions energy: -722.889
where: short stacking energy: -298.462
Base-Backbone interact. energy: -0.180
local terms energy: -279.455750
where:
bonds (distance) C4'-P energy: -52.371
bonds (distance) P-C4' energy: -49.403
flat angles C4'-P-C4' energy: -61.872
flat angles P-C4'-P energy: -31.143
tors. eta vs tors. theta energy: -84.667
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: 4
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1263.365028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.365028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.119770 (E_RNA)
where:
Base-Base interactions energy: -903.201
where: short stacking energy: -377.381
Base-Backbone interact. energy: -2.217
local terms energy: -358.701988
where:
bonds (distance) C4'-P energy: -58.478
bonds (distance) P-C4' energy: -60.555
flat angles C4'-P-C4' energy: -72.571
flat angles P-C4'-P energy: -61.046
tors. eta vs tors. theta energy: -106.052
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: 2, replica: 6
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -1229.974260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.974260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.663961 (E_RNA)
where:
Base-Base interactions energy: -884.902
where: short stacking energy: -365.625
Base-Backbone interact. energy: -0.457
local terms energy: -345.304842
where:
bonds (distance) C4'-P energy: -56.244
bonds (distance) P-C4' energy: -60.987
flat angles C4'-P-C4' energy: -70.613
flat angles P-C4'-P energy: -49.163
tors. eta vs tors. theta energy: -108.299
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: 3, replica: 8
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -1178.380347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.380347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.221233 (E_RNA)
where:
Base-Base interactions energy: -858.547
where: short stacking energy: -355.157
Base-Backbone interact. energy: -0.975
local terms energy: -320.699312
where:
bonds (distance) C4'-P energy: -50.030
bonds (distance) P-C4' energy: -53.893
flat angles C4'-P-C4' energy: -70.628
flat angles P-C4'-P energy: -47.032
tors. eta vs tors. theta energy: -99.117
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -1178.563312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.563312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.531637 (E_RNA)
where:
Base-Base interactions energy: -848.631
where: short stacking energy: -347.426
Base-Backbone interact. energy: -0.227
local terms energy: -330.673780
where:
bonds (distance) C4'-P energy: -64.204
bonds (distance) P-C4' energy: -47.392
flat angles C4'-P-C4' energy: -63.070
flat angles P-C4'-P energy: -50.257
tors. eta vs tors. theta energy: -105.751
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: 5, replica: 2
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -1164.651162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.651162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.754982 (E_RNA)
where:
Base-Base interactions energy: -833.381
where: short stacking energy: -355.153
Base-Backbone interact. energy: -0.359
local terms energy: -332.015517
where:
bonds (distance) C4'-P energy: -52.797
bonds (distance) P-C4' energy: -54.672
flat angles C4'-P-C4' energy: -71.821
flat angles P-C4'-P energy: -48.179
tors. eta vs tors. theta energy: -104.547
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: 9
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -1106.506990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.506990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.192790 (E_RNA)
where:
Base-Base interactions energy: -813.292
where: short stacking energy: -364.008
Base-Backbone interact. energy: 1.800
local terms energy: -297.700863
where:
bonds (distance) C4'-P energy: -48.342
bonds (distance) P-C4' energy: -48.156
flat angles C4'-P-C4' energy: -65.195
flat angles P-C4'-P energy: -33.154
tors. eta vs tors. theta energy: -102.853
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: 7, replica: 7
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -1096.395519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.395519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.556193 (E_RNA)
where:
Base-Base interactions energy: -799.905
where: short stacking energy: -334.017
Base-Backbone interact. energy: 3.791
local terms energy: -301.442238
where:
bonds (distance) C4'-P energy: -45.178
bonds (distance) P-C4' energy: -62.219
flat angles C4'-P-C4' energy: -57.664
flat angles P-C4'-P energy: -39.941
tors. eta vs tors. theta energy: -96.441
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: 8, replica: 5
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -1046.270116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.270116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.743220 (E_RNA)
where:
Base-Base interactions energy: -769.254
where: short stacking energy: -310.532
Base-Backbone interact. energy: 1.050
local terms energy: -279.539424
where:
bonds (distance) C4'-P energy: -55.716
bonds (distance) P-C4' energy: -54.111
flat angles C4'-P-C4' energy: -50.042
flat angles P-C4'-P energy: -39.492
tors. eta vs tors. theta energy: -80.178
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: 9, replica: 10
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -1047.354110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.354110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.370395 (E_RNA)
where:
Base-Base interactions energy: -763.726
where: short stacking energy: -326.707
Base-Backbone interact. energy: -0.326
local terms energy: -285.318275
where:
bonds (distance) C4'-P energy: -42.915
bonds (distance) P-C4' energy: -48.984
flat angles C4'-P-C4' energy: -63.406
flat angles P-C4'-P energy: -39.592
tors. eta vs tors. theta energy: -90.422
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: 1
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -968.899060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.899060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.660086 (E_RNA)
where:
Base-Base interactions energy: -690.872
where: short stacking energy: -277.196
Base-Backbone interact. energy: -1.149
local terms energy: -278.639612
where:
bonds (distance) C4'-P energy: -43.867
bonds (distance) P-C4' energy: -58.571
flat angles C4'-P-C4' energy: -59.575
flat angles P-C4'-P energy: -37.631
tors. eta vs tors. theta energy: -78.996
Dist. restrs. and SS energy: 1.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1268.730882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.730882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.576466 (E_RNA)
where:
Base-Base interactions energy: -921.865
where: short stacking energy: -378.656
Base-Backbone interact. energy: -1.688
local terms energy: -346.023778
where:
bonds (distance) C4'-P energy: -61.610
bonds (distance) P-C4' energy: -57.649
flat angles C4'-P-C4' energy: -68.768
flat angles P-C4'-P energy: -52.915
tors. eta vs tors. theta energy: -105.083
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: 6
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -1244.299417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.299417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.776150 (E_RNA)
where:
Base-Base interactions energy: -883.822
where: short stacking energy: -366.973
Base-Backbone interact. energy: -0.578
local terms energy: -360.376393
where:
bonds (distance) C4'-P energy: -58.712
bonds (distance) P-C4' energy: -65.071
flat angles C4'-P-C4' energy: -72.620
flat angles P-C4'-P energy: -51.162
tors. eta vs tors. theta energy: -112.813
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: 3, replica: 8
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -1189.941955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.941955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.949368 (E_RNA)
where:
Base-Base interactions energy: -840.087
where: short stacking energy: -357.158
Base-Backbone interact. energy: -1.574
local terms energy: -349.288657
where:
bonds (distance) C4'-P energy: -57.996
bonds (distance) P-C4' energy: -59.724
flat angles C4'-P-C4' energy: -76.714
flat angles P-C4'-P energy: -53.893
tors. eta vs tors. theta energy: -100.960
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: 4, replica: 3
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -1186.167129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.167129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.003403 (E_RNA)
where:
Base-Base interactions energy: -852.177
where: short stacking energy: -358.049
Base-Backbone interact. energy: -2.259
local terms energy: -332.567718
where:
bonds (distance) C4'-P energy: -58.315
bonds (distance) P-C4' energy: -56.182
flat angles C4'-P-C4' energy: -65.919
flat angles P-C4'-P energy: -48.722
tors. eta vs tors. theta energy: -103.429
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: 5, replica: 2
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -1186.470188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.470188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.896592 (E_RNA)
where:
Base-Base interactions energy: -849.298
where: short stacking energy: -350.332
Base-Backbone interact. energy: -0.299
local terms energy: -337.299535
where:
bonds (distance) C4'-P energy: -49.526
bonds (distance) P-C4' energy: -68.522
flat angles C4'-P-C4' energy: -73.266
flat angles P-C4'-P energy: -41.194
tors. eta vs tors. theta energy: -104.792
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: 6, replica: 7
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -1140.067386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.067386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.914902 (E_RNA)
where:
Base-Base interactions energy: -813.762
where: short stacking energy: -346.728
Base-Backbone interact. energy: -1.168
local terms energy: -325.985067
where:
bonds (distance) C4'-P energy: -59.837
bonds (distance) P-C4' energy: -53.242
flat angles C4'-P-C4' energy: -64.611
flat angles P-C4'-P energy: -51.590
tors. eta vs tors. theta energy: -96.705
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: 183
Temperature: 1.200000
Total energy: -1070.116889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.116889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.290174 (E_RNA)
where:
Base-Base interactions energy: -783.502
where: short stacking energy: -324.004
Base-Backbone interact. energy: -0.256
local terms energy: -288.531630
where:
bonds (distance) C4'-P energy: -46.766
bonds (distance) P-C4' energy: -45.615
flat angles C4'-P-C4' energy: -65.277
flat angles P-C4'-P energy: -40.216
tors. eta vs tors. theta energy: -90.657
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -1066.670501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.670501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.086172 (E_RNA)
where:
Base-Base interactions energy: -776.489
where: short stacking energy: -330.248
Base-Backbone interact. energy: 0.476
local terms energy: -292.072790
where:
bonds (distance) C4'-P energy: -40.989
bonds (distance) P-C4' energy: -47.180
flat angles C4'-P-C4' energy: -63.086
flat angles P-C4'-P energy: -44.926
tors. eta vs tors. theta energy: -95.892
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: 9, replica: 5
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -1038.394591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.394591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.992102 (E_RNA)
where:
Base-Base interactions energy: -761.452
where: short stacking energy: -287.930
Base-Backbone interact. energy: -0.473
local terms energy: -278.066527
where:
bonds (distance) C4'-P energy: -53.114
bonds (distance) P-C4' energy: -54.470
flat angles C4'-P-C4' energy: -49.155
flat angles P-C4'-P energy: -43.732
tors. eta vs tors. theta energy: -77.596
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -957.621070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.621070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.015018 (E_RNA)
where:
Base-Base interactions energy: -692.145
where: short stacking energy: -289.262
Base-Backbone interact. energy: -0.249
local terms energy: -271.621238
where:
bonds (distance) C4'-P energy: -43.675
bonds (distance) P-C4' energy: -57.683
flat angles C4'-P-C4' energy: -53.307
flat angles P-C4'-P energy: -40.344
tors. eta vs tors. theta energy: -76.612
Dist. restrs. and SS energy: 6.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1264.000614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.000614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.509346 (E_RNA)
where:
Base-Base interactions energy: -904.138
where: short stacking energy: -372.588
Base-Backbone interact. energy: -3.405
local terms energy: -356.966347
where:
bonds (distance) C4'-P energy: -59.901
bonds (distance) P-C4' energy: -64.808
flat angles C4'-P-C4' energy: -70.741
flat angles P-C4'-P energy: -55.877
tors. eta vs tors. theta energy: -105.640
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: 2, replica: 6
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1242.406948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.406948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.608522 (E_RNA)
where:
Base-Base interactions energy: -880.784
where: short stacking energy: -374.442
Base-Backbone interact. energy: -0.562
local terms energy: -361.262993
where:
bonds (distance) C4'-P energy: -66.134
bonds (distance) P-C4' energy: -56.398
flat angles C4'-P-C4' energy: -74.656
flat angles P-C4'-P energy: -54.019
tors. eta vs tors. theta energy: -110.056
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: 3, replica: 3
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -1226.284798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.284798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.339492 (E_RNA)
where:
Base-Base interactions energy: -878.134
where: short stacking energy: -385.885
Base-Backbone interact. energy: -1.723
local terms energy: -347.482333
where:
bonds (distance) C4'-P energy: -57.273
bonds (distance) P-C4' energy: -49.858
flat angles C4'-P-C4' energy: -75.717
flat angles P-C4'-P energy: -50.435
tors. eta vs tors. theta energy: -114.198
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: 4, replica: 8
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -1154.605992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.605992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.351605 (E_RNA)
where:
Base-Base interactions energy: -822.670
where: short stacking energy: -346.897
Base-Backbone interact. energy: -3.081
local terms energy: -330.600106
where:
bonds (distance) C4'-P energy: -53.639
bonds (distance) P-C4' energy: -52.595
flat angles C4'-P-C4' energy: -70.050
flat angles P-C4'-P energy: -54.382
tors. eta vs tors. theta energy: -99.934
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -1166.578249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.578249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.583420 (E_RNA)
where:
Base-Base interactions energy: -847.651
where: short stacking energy: -359.573
Base-Backbone interact. energy: -0.101
local terms energy: -319.831906
where:
bonds (distance) C4'-P energy: -48.400
bonds (distance) P-C4' energy: -47.847
flat angles C4'-P-C4' energy: -69.486
flat angles P-C4'-P energy: -52.067
tors. eta vs tors. theta energy: -102.031
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: 6, replica: 7
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -1104.256804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.256804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.032064 (E_RNA)
where:
Base-Base interactions energy: -795.841
where: short stacking energy: -319.462
Base-Backbone interact. energy: 0.509
local terms energy: -309.699851
where:
bonds (distance) C4'-P energy: -52.233
bonds (distance) P-C4' energy: -60.698
flat angles C4'-P-C4' energy: -61.171
flat angles P-C4'-P energy: -45.148
tors. eta vs tors. theta energy: -90.450
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -1049.218262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.218262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.758899 (E_RNA)
where:
Base-Base interactions energy: -754.317
where: short stacking energy: -307.118
Base-Backbone interact. energy: -2.012
local terms energy: -296.429663
where:
bonds (distance) C4'-P energy: -48.863
bonds (distance) P-C4' energy: -54.282
flat angles C4'-P-C4' energy: -67.579
flat angles P-C4'-P energy: -36.660
tors. eta vs tors. theta energy: -89.046
Dist. restrs. and SS energy: 3.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -1066.315194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.315194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.961275 (E_RNA)
where:
Base-Base interactions energy: -775.978
where: short stacking energy: -316.590
Base-Backbone interact. energy: -1.487
local terms energy: -291.496665
where:
bonds (distance) C4'-P energy: -50.541
bonds (distance) P-C4' energy: -56.091
flat angles C4'-P-C4' energy: -55.492
flat angles P-C4'-P energy: -40.154
tors. eta vs tors. theta energy: -89.219
Dist. restrs. and SS energy: 2.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -1008.137117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.137117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.888534 (E_RNA)
where:
Base-Base interactions energy: -740.046
where: short stacking energy: -293.388
Base-Backbone interact. energy: -2.296
local terms energy: -268.546873
where:
bonds (distance) C4'-P energy: -46.084
bonds (distance) P-C4' energy: -44.080
flat angles C4'-P-C4' energy: -66.874
flat angles P-C4'-P energy: -35.698
tors. eta vs tors. theta energy: -75.811
Dist. restrs. and SS energy: 2.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -966.173269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.173269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.517426 (E_RNA)
where:
Base-Base interactions energy: -712.232
where: short stacking energy: -286.687
Base-Backbone interact. energy: 0.091
local terms energy: -257.376228
where:
bonds (distance) C4'-P energy: -44.002
bonds (distance) P-C4' energy: -34.971
flat angles C4'-P-C4' energy: -59.173
flat angles P-C4'-P energy: -36.454
tors. eta vs tors. theta energy: -82.777
Dist. restrs. and SS energy: 3.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1280.705438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.705438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.307710 (E_RNA)
where:
Base-Base interactions energy: -913.344
where: short stacking energy: -375.475
Base-Backbone interact. energy: -1.909
local terms energy: -366.054347
where:
bonds (distance) C4'-P energy: -69.303
bonds (distance) P-C4' energy: -67.739
flat angles C4'-P-C4' energy: -71.303
flat angles P-C4'-P energy: -50.451
tors. eta vs tors. theta energy: -107.259
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: 2, replica: 3
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -1228.187378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.187378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.151264 (E_RNA)
where:
Base-Base interactions energy: -876.124
where: short stacking energy: -370.092
Base-Backbone interact. energy: -1.141
local terms energy: -351.886440
where:
bonds (distance) C4'-P energy: -54.261
bonds (distance) P-C4' energy: -64.340
flat angles C4'-P-C4' energy: -71.440
flat angles P-C4'-P energy: -52.830
tors. eta vs tors. theta energy: -109.014
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: 185
Temperature: 1.000000
Total energy: -1234.504552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.504552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.041574 (E_RNA)
where:
Base-Base interactions energy: -891.317
where: short stacking energy: -388.041
Base-Backbone interact. energy: -1.104
local terms energy: -342.620707
where:
bonds (distance) C4'-P energy: -47.508
bonds (distance) P-C4' energy: -54.547
flat angles C4'-P-C4' energy: -76.741
flat angles P-C4'-P energy: -48.527
tors. eta vs tors. theta energy: -115.298
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: 4, replica: 2
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -1193.978614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.978614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.178781 (E_RNA)
where:
Base-Base interactions energy: -855.946
where: short stacking energy: -369.277
Base-Backbone interact. energy: -1.351
local terms energy: -337.881810
where:
bonds (distance) C4'-P energy: -51.664
bonds (distance) P-C4' energy: -58.453
flat angles C4'-P-C4' energy: -73.559
flat angles P-C4'-P energy: -44.421
tors. eta vs tors. theta energy: -109.786
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: 5, replica: 8
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -1142.795407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.795407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.227918 (E_RNA)
where:
Base-Base interactions energy: -842.523
where: short stacking energy: -343.065
Base-Backbone interact. energy: -1.087
local terms energy: -301.617545
where:
bonds (distance) C4'-P energy: -55.250
bonds (distance) P-C4' energy: -46.781
flat angles C4'-P-C4' energy: -65.391
flat angles P-C4'-P energy: -42.730
tors. eta vs tors. theta energy: -91.465
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -1146.913242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.913242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.610861 (E_RNA)
where:
Base-Base interactions energy: -830.995
where: short stacking energy: -356.066
Base-Backbone interact. energy: 5.040
local terms energy: -321.655830
where:
bonds (distance) C4'-P energy: -52.849
bonds (distance) P-C4' energy: -46.861
flat angles C4'-P-C4' energy: -69.328
flat angles P-C4'-P energy: -55.526
tors. eta vs tors. theta energy: -97.092
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -1063.117979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.117979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.576895 (E_RNA)
where:
Base-Base interactions energy: -779.130
where: short stacking energy: -331.255
Base-Backbone interact. energy: 0.681
local terms energy: -287.127440
where:
bonds (distance) C4'-P energy: -49.652
bonds (distance) P-C4' energy: -56.509
flat angles C4'-P-C4' energy: -57.817
flat angles P-C4'-P energy: -36.117
tors. eta vs tors. theta energy: -87.032
Dist. restrs. and SS energy: 2.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -1059.457426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.457426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.903006 (E_RNA)
where:
Base-Base interactions energy: -794.900
where: short stacking energy: -313.499
Base-Backbone interact. energy: -2.657
local terms energy: -267.346556
where:
bonds (distance) C4'-P energy: -33.278
bonds (distance) P-C4' energy: -39.864
flat angles C4'-P-C4' energy: -65.168
flat angles P-C4'-P energy: -43.587
tors. eta vs tors. theta energy: -85.449
Dist. restrs. and SS energy: 5.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -989.397079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.397079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.852290 (E_RNA)
where:
Base-Base interactions energy: -736.311
where: short stacking energy: -307.835
Base-Backbone interact. energy: 0.026
local terms energy: -255.567731
where:
bonds (distance) C4'-P energy: -45.571
bonds (distance) P-C4' energy: -45.186
flat angles C4'-P-C4' energy: -52.402
flat angles P-C4'-P energy: -34.812
tors. eta vs tors. theta energy: -77.596
Dist. restrs. and SS energy: 2.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -977.741934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.741934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.294440 (E_RNA)
where:
Base-Base interactions energy: -717.855
where: short stacking energy: -280.410
Base-Backbone interact. energy: 0.980
local terms energy: -263.419485
where:
bonds (distance) C4'-P energy: -49.282
bonds (distance) P-C4' energy: -48.495
flat angles C4'-P-C4' energy: -45.669
flat angles P-C4'-P energy: -34.670
tors. eta vs tors. theta energy: -85.303
Dist. restrs. and SS energy: 2.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1255.297921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.297921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.788021 (E_RNA)
where:
Base-Base interactions energy: -892.470
where: short stacking energy: -381.149
Base-Backbone interact. energy: -1.475
local terms energy: -361.842712
where:
bonds (distance) C4'-P energy: -63.438
bonds (distance) P-C4' energy: -63.288
flat angles C4'-P-C4' energy: -74.990
flat angles P-C4'-P energy: -49.477
tors. eta vs tors. theta energy: -110.649
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1249.099328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.099328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.778043 (E_RNA)
where:
Base-Base interactions energy: -903.810
where: short stacking energy: -368.524
Base-Backbone interact. energy: 1.870
local terms energy: -347.837940
where:
bonds (distance) C4'-P energy: -58.920
bonds (distance) P-C4' energy: -64.007
flat angles C4'-P-C4' energy: -67.947
flat angles P-C4'-P energy: -52.912
tors. eta vs tors. theta energy: -104.052
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -1215.923954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.923954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.444695 (E_RNA)
where:
Base-Base interactions energy: -878.591
where: short stacking energy: -365.295
Base-Backbone interact. energy: -0.471
local terms energy: -337.382796
where:
bonds (distance) C4'-P energy: -59.157
bonds (distance) P-C4' energy: -51.009
flat angles C4'-P-C4' energy: -75.453
flat angles P-C4'-P energy: -47.362
tors. eta vs tors. theta energy: -104.402
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -1213.261181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.261181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.989411 (E_RNA)
where:
Base-Base interactions energy: -873.583
where: short stacking energy: -377.771
Base-Backbone interact. energy: -0.212
local terms energy: -340.195066
where:
bonds (distance) C4'-P energy: -65.595
bonds (distance) P-C4' energy: -53.301
flat angles C4'-P-C4' energy: -70.318
flat angles P-C4'-P energy: -42.519
tors. eta vs tors. theta energy: -108.461
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: 5, replica: 8
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -1133.433606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.433606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.482194 (E_RNA)
where:
Base-Base interactions energy: -837.646
where: short stacking energy: -347.011
Base-Backbone interact. energy: 0.148
local terms energy: -296.983648
where:
bonds (distance) C4'-P energy: -46.733
bonds (distance) P-C4' energy: -45.522
flat angles C4'-P-C4' energy: -68.502
flat angles P-C4'-P energy: -37.160
tors. eta vs tors. theta energy: -99.065
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: 6, replica: 7
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -1115.623593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.623593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.557137 (E_RNA)
where:
Base-Base interactions energy: -799.468
where: short stacking energy: -332.477
Base-Backbone interact. energy: 0.035
local terms energy: -318.124831
where:
bonds (distance) C4'-P energy: -52.651
bonds (distance) P-C4' energy: -58.193
flat angles C4'-P-C4' energy: -66.530
flat angles P-C4'-P energy: -39.577
tors. eta vs tors. theta energy: -101.174
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -1071.751759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.751759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.480948 (E_RNA)
where:
Base-Base interactions energy: -776.482
where: short stacking energy: -322.801
Base-Backbone interact. energy: -0.433
local terms energy: -301.565312
where:
bonds (distance) C4'-P energy: -50.759
bonds (distance) P-C4' energy: -44.527
flat angles C4'-P-C4' energy: -74.716
flat angles P-C4'-P energy: -41.161
tors. eta vs tors. theta energy: -90.402
Dist. restrs. and SS energy: 6.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -1054.505078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.505078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.424381 (E_RNA)
where:
Base-Base interactions energy: -768.626
where: short stacking energy: -324.580
Base-Backbone interact. energy: 2.640
local terms energy: -290.438776
where:
bonds (distance) C4'-P energy: -49.736
bonds (distance) P-C4' energy: -47.851
flat angles C4'-P-C4' energy: -58.930
flat angles P-C4'-P energy: -46.400
tors. eta vs tors. theta energy: -87.521
Dist. restrs. and SS energy: 1.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -1037.057431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.057431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.771805 (E_RNA)
where:
Base-Base interactions energy: -752.463
where: short stacking energy: -301.530
Base-Backbone interact. energy: -0.395
local terms energy: -285.913977
where:
bonds (distance) C4'-P energy: -50.234
bonds (distance) P-C4' energy: -54.610
flat angles C4'-P-C4' energy: -57.329
flat angles P-C4'-P energy: -34.572
tors. eta vs tors. theta energy: -89.168
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -981.103493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.103493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.241768 (E_RNA)
where:
Base-Base interactions energy: -715.688
where: short stacking energy: -279.080
Base-Backbone interact. energy: 0.465
local terms energy: -268.018216
where:
bonds (distance) C4'-P energy: -47.687
bonds (distance) P-C4' energy: -42.581
flat angles C4'-P-C4' energy: -67.573
flat angles P-C4'-P energy: -31.374
tors. eta vs tors. theta energy: -78.803
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: 1, replica: 3
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1251.223225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.223225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.595665 (E_RNA)
where:
Base-Base interactions energy: -898.417
where: short stacking energy: -381.920
Base-Backbone interact. energy: -0.899
local terms energy: -352.280070
where:
bonds (distance) C4'-P energy: -66.620
bonds (distance) P-C4' energy: -57.692
flat angles C4'-P-C4' energy: -71.414
flat angles P-C4'-P energy: -48.810
tors. eta vs tors. theta energy: -107.745
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: 2
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -1216.898797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.898797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.663105 (E_RNA)
where:
Base-Base interactions energy: -867.566
where: short stacking energy: -363.931
Base-Backbone interact. energy: -0.204
local terms energy: -349.893316
where:
bonds (distance) C4'-P energy: -56.264
bonds (distance) P-C4' energy: -67.890
flat angles C4'-P-C4' energy: -68.290
flat angles P-C4'-P energy: -51.585
tors. eta vs tors. theta energy: -105.864
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: 4
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -1238.723780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.723780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.931798 (E_RNA)
where:
Base-Base interactions energy: -902.470
where: short stacking energy: -371.607
Base-Backbone interact. energy: -1.261
local terms energy: -336.200394
where:
bonds (distance) C4'-P energy: -61.010
bonds (distance) P-C4' energy: -51.424
flat angles C4'-P-C4' energy: -77.347
flat angles P-C4'-P energy: -39.759
tors. eta vs tors. theta energy: -106.661
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -1194.836894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.836894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.405008 (E_RNA)
where:
Base-Base interactions energy: -847.009
where: short stacking energy: -366.123
Base-Backbone interact. energy: 0.021
local terms energy: -348.417225
where:
bonds (distance) C4'-P energy: -56.677
bonds (distance) P-C4' energy: -61.197
flat angles C4'-P-C4' energy: -70.332
flat angles P-C4'-P energy: -48.461
tors. eta vs tors. theta energy: -111.751
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -1142.324921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.324921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.140477 (E_RNA)
where:
Base-Base interactions energy: -819.441
where: short stacking energy: -330.831
Base-Backbone interact. energy: 0.017
local terms energy: -324.715678
where:
bonds (distance) C4'-P energy: -55.144
bonds (distance) P-C4' energy: -46.262
flat angles C4'-P-C4' energy: -74.637
flat angles P-C4'-P energy: -54.275
tors. eta vs tors. theta energy: -94.398
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -1114.272263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.272263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.433499 (E_RNA)
where:
Base-Base interactions energy: -810.006
where: short stacking energy: -345.449
Base-Backbone interact. energy: 1.427
local terms energy: -306.854716
where:
bonds (distance) C4'-P energy: -46.284
bonds (distance) P-C4' energy: -57.048
flat angles C4'-P-C4' energy: -60.749
flat angles P-C4'-P energy: -42.736
tors. eta vs tors. theta energy: -100.037
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: 7, replica: 10
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -1089.752272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.752272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.152228 (E_RNA)
where:
Base-Base interactions energy: -793.330
where: short stacking energy: -326.969
Base-Backbone interact. energy: -0.203
local terms energy: -297.619187
where:
bonds (distance) C4'-P energy: -47.628
bonds (distance) P-C4' energy: -52.835
flat angles C4'-P-C4' energy: -63.771
flat angles P-C4'-P energy: -47.028
tors. eta vs tors. theta energy: -86.357
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: 8, replica: 5
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -1054.318324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.318324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.850244 (E_RNA)
where:
Base-Base interactions energy: -751.307
where: short stacking energy: -305.398
Base-Backbone interact. energy: 4.021
local terms energy: -308.564696
where:
bonds (distance) C4'-P energy: -54.867
bonds (distance) P-C4' energy: -60.791
flat angles C4'-P-C4' energy: -64.609
flat angles P-C4'-P energy: -37.065
tors. eta vs tors. theta energy: -91.233
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -1030.970387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.970387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.851431 (E_RNA)
where:
Base-Base interactions energy: -750.628
where: short stacking energy: -305.288
Base-Backbone interact. energy: -0.005
local terms energy: -282.219300
where:
bonds (distance) C4'-P energy: -50.612
bonds (distance) P-C4' energy: -51.404
flat angles C4'-P-C4' energy: -54.451
flat angles P-C4'-P energy: -39.437
tors. eta vs tors. theta energy: -86.315
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -967.664099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.664099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.449441 (E_RNA)
where:
Base-Base interactions energy: -694.603
where: short stacking energy: -283.815
Base-Backbone interact. energy: -1.107
local terms energy: -275.740317
where:
bonds (distance) C4'-P energy: -53.349
bonds (distance) P-C4' energy: -50.834
flat angles C4'-P-C4' energy: -54.617
flat angles P-C4'-P energy: -37.396
tors. eta vs tors. theta energy: -79.544
Dist. restrs. and SS energy: 3.785 (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: 188
Temperature: 0.900000
Total energy: -1261.948778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.948778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.680552 (E_RNA)
where:
Base-Base interactions energy: -899.011
where: short stacking energy: -395.324
Base-Backbone interact. energy: -0.058
local terms energy: -363.611841
where:
bonds (distance) C4'-P energy: -62.842
bonds (distance) P-C4' energy: -65.145
flat angles C4'-P-C4' energy: -75.934
flat angles P-C4'-P energy: -44.676
tors. eta vs tors. theta energy: -115.015
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: 2
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -1228.978863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.978863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.604652 (E_RNA)
where:
Base-Base interactions energy: -866.182
where: short stacking energy: -369.985
Base-Backbone interact. energy: -0.542
local terms energy: -362.880452
where:
bonds (distance) C4'-P energy: -58.257
bonds (distance) P-C4' energy: -61.883
flat angles C4'-P-C4' energy: -74.047
flat angles P-C4'-P energy: -54.899
tors. eta vs tors. theta energy: -113.795
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: 3, replica: 4
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -1227.338850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.338850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.303575 (E_RNA)
where:
Base-Base interactions energy: -878.416
where: short stacking energy: -366.662
Base-Backbone interact. energy: -1.506
local terms energy: -348.381248
where:
bonds (distance) C4'-P energy: -64.517
bonds (distance) P-C4' energy: -55.240
flat angles C4'-P-C4' energy: -70.809
flat angles P-C4'-P energy: -50.190
tors. eta vs tors. theta energy: -107.626
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: 4, replica: 6
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -1193.589444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.589444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.975870 (E_RNA)
where:
Base-Base interactions energy: -845.114
where: short stacking energy: -361.340
Base-Backbone interact. energy: -0.366
local terms energy: -349.496259
where:
bonds (distance) C4'-P energy: -66.161
bonds (distance) P-C4' energy: -61.308
flat angles C4'-P-C4' energy: -69.192
flat angles P-C4'-P energy: -47.658
tors. eta vs tors. theta energy: -105.178
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -1132.240036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.240036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.711305 (E_RNA)
where:
Base-Base interactions energy: -818.011
where: short stacking energy: -338.076
Base-Backbone interact. energy: -0.706
local terms energy: -314.994442
where:
bonds (distance) C4'-P energy: -50.298
bonds (distance) P-C4' energy: -64.376
flat angles C4'-P-C4' energy: -61.852
flat angles P-C4'-P energy: -38.697
tors. eta vs tors. theta energy: -99.771
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -1114.402482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.402482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.363955 (E_RNA)
where:
Base-Base interactions energy: -813.846
where: short stacking energy: -345.860
Base-Backbone interact. energy: 0.572
local terms energy: -302.089464
where:
bonds (distance) C4'-P energy: -51.650
bonds (distance) P-C4' energy: -46.390
flat angles C4'-P-C4' energy: -63.063
flat angles P-C4'-P energy: -36.824
tors. eta vs tors. theta energy: -104.162
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -1049.193521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.193521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.200830 (E_RNA)
where:
Base-Base interactions energy: -756.509
where: short stacking energy: -314.811
Base-Backbone interact. energy: -0.268
local terms energy: -296.423749
where:
bonds (distance) C4'-P energy: -60.736
bonds (distance) P-C4' energy: -51.159
flat angles C4'-P-C4' energy: -63.755
flat angles P-C4'-P energy: -37.586
tors. eta vs tors. theta energy: -83.189
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: 8, replica: 10
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -1063.228392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.228392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.645702 (E_RNA)
where:
Base-Base interactions energy: -790.747
where: short stacking energy: -340.563
Base-Backbone interact. energy: 0.143
local terms energy: -275.041624
where:
bonds (distance) C4'-P energy: -34.947
bonds (distance) P-C4' energy: -44.721
flat angles C4'-P-C4' energy: -61.910
flat angles P-C4'-P energy: -35.604
tors. eta vs tors. theta energy: -97.860
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -1033.658059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.658059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.982914 (E_RNA)
where:
Base-Base interactions energy: -747.431
where: short stacking energy: -318.650
Base-Backbone interact. energy: 0.314
local terms energy: -288.865217
where:
bonds (distance) C4'-P energy: -52.709
bonds (distance) P-C4' energy: -47.389
flat angles C4'-P-C4' energy: -63.150
flat angles P-C4'-P energy: -37.368
tors. eta vs tors. theta energy: -88.248
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -960.036043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.036043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.525546 (E_RNA)
where:
Base-Base interactions energy: -708.525
where: short stacking energy: -276.222
Base-Backbone interact. energy: -1.049
local terms energy: -254.951607
where:
bonds (distance) C4'-P energy: -46.389
bonds (distance) P-C4' energy: -35.170
flat angles C4'-P-C4' energy: -63.609
flat angles P-C4'-P energy: -34.878
tors. eta vs tors. theta energy: -74.905
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: 3
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1249.183254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.183254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.531969 (E_RNA)
where:
Base-Base interactions energy: -899.114
where: short stacking energy: -380.326
Base-Backbone interact. energy: -0.970
local terms energy: -349.448114
where:
bonds (distance) C4'-P energy: -58.147
bonds (distance) P-C4' energy: -59.648
flat angles C4'-P-C4' energy: -73.481
flat angles P-C4'-P energy: -49.758
tors. eta vs tors. theta energy: -108.414
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: 4
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -1260.247993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.247993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.648442 (E_RNA)
where:
Base-Base interactions energy: -906.493
where: short stacking energy: -369.174
Base-Backbone interact. energy: -2.556
local terms energy: -351.598790
where:
bonds (distance) C4'-P energy: -60.926
bonds (distance) P-C4' energy: -69.283
flat angles C4'-P-C4' energy: -72.172
flat angles P-C4'-P energy: -45.952
tors. eta vs tors. theta energy: -103.265
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: 2
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -1205.727654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.727654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.521894 (E_RNA)
where:
Base-Base interactions energy: -852.461
where: short stacking energy: -357.866
Base-Backbone interact. energy: 0.495
local terms energy: -354.555536
where:
bonds (distance) C4'-P energy: -61.265
bonds (distance) P-C4' energy: -61.672
flat angles C4'-P-C4' energy: -73.097
flat angles P-C4'-P energy: -47.860
tors. eta vs tors. theta energy: -110.662
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -1202.244284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.244284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.036522 (E_RNA)
where:
Base-Base interactions energy: -861.708
where: short stacking energy: -381.127
Base-Backbone interact. energy: -0.024
local terms energy: -341.304637
where:
bonds (distance) C4'-P energy: -46.728
bonds (distance) P-C4' energy: -58.564
flat angles C4'-P-C4' energy: -77.058
flat angles P-C4'-P energy: -49.482
tors. eta vs tors. theta energy: -109.472
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: 8
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -1134.819828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.819828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.187106 (E_RNA)
where:
Base-Base interactions energy: -837.064
where: short stacking energy: -347.976
Base-Backbone interact. energy: 5.136
local terms energy: -304.259072
where:
bonds (distance) C4'-P energy: -57.088
bonds (distance) P-C4' energy: -46.802
flat angles C4'-P-C4' energy: -65.798
flat angles P-C4'-P energy: -42.092
tors. eta vs tors. theta energy: -92.479
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: 6, replica: 7
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -1119.214961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.214961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.305752 (E_RNA)
where:
Base-Base interactions energy: -799.876
where: short stacking energy: -342.575
Base-Backbone interact. energy: -2.532
local terms energy: -320.897549
where:
bonds (distance) C4'-P energy: -48.997
bonds (distance) P-C4' energy: -59.180
flat angles C4'-P-C4' energy: -67.321
flat angles P-C4'-P energy: -46.014
tors. eta vs tors. theta energy: -99.387
Dist. restrs. and SS energy: 4.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -1046.602884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.602884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.356588 (E_RNA)
where:
Base-Base interactions energy: -764.469
where: short stacking energy: -310.550
Base-Backbone interact. energy: -1.096
local terms energy: -281.791052
where:
bonds (distance) C4'-P energy: -44.423
bonds (distance) P-C4' energy: -41.137
flat angles C4'-P-C4' energy: -67.705
flat angles P-C4'-P energy: -45.997
tors. eta vs tors. theta energy: -82.529
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: 8, replica: 10
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -1072.497189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.497189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.185842 (E_RNA)
where:
Base-Base interactions energy: -796.771
where: short stacking energy: -330.724
Base-Backbone interact. energy: -0.092
local terms energy: -278.321957
where:
bonds (distance) C4'-P energy: -41.289
bonds (distance) P-C4' energy: -41.044
flat angles C4'-P-C4' energy: -63.733
flat angles P-C4'-P energy: -45.656
tors. eta vs tors. theta energy: -86.600
Dist. restrs. and SS energy: 2.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -1020.487708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.487708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.408975 (E_RNA)
where:
Base-Base interactions energy: -752.773
where: short stacking energy: -311.391
Base-Backbone interact. energy: -0.968
local terms energy: -269.667569
where:
bonds (distance) C4'-P energy: -37.969
bonds (distance) P-C4' energy: -42.808
flat angles C4'-P-C4' energy: -57.613
flat angles P-C4'-P energy: -45.874
tors. eta vs tors. theta energy: -85.403
Dist. restrs. and SS energy: 2.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -953.873937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.873937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.583849 (E_RNA)
where:
Base-Base interactions energy: -685.853
where: short stacking energy: -266.587
Base-Backbone interact. energy: -0.498
local terms energy: -272.232791
where:
bonds (distance) C4'-P energy: -49.062
bonds (distance) P-C4' energy: -50.785
flat angles C4'-P-C4' energy: -51.923
flat angles P-C4'-P energy: -43.208
tors. eta vs tors. theta energy: -77.255
Dist. restrs. and SS energy: 4.710 (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: 3
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1249.203682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.203682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.515535 (E_RNA)
where:
Base-Base interactions energy: -896.456
where: short stacking energy: -383.449
Base-Backbone interact. energy: -2.258
local terms energy: -352.800899
where:
bonds (distance) C4'-P energy: -55.706
bonds (distance) P-C4' energy: -63.554
flat angles C4'-P-C4' energy: -68.796
flat angles P-C4'-P energy: -50.791
tors. eta vs tors. theta energy: -113.954
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: 2, replica: 4
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -1237.488686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.488686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.907877 (E_RNA)
where:
Base-Base interactions energy: -888.980
where: short stacking energy: -356.292
Base-Backbone interact. energy: -1.235
local terms energy: -347.692757
where:
bonds (distance) C4'-P energy: -57.363
bonds (distance) P-C4' energy: -68.716
flat angles C4'-P-C4' energy: -73.267
flat angles P-C4'-P energy: -43.219
tors. eta vs tors. theta energy: -105.128
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: 6
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -1225.119919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.119919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.329700 (E_RNA)
where:
Base-Base interactions energy: -871.576
where: short stacking energy: -369.392
Base-Backbone interact. energy: -0.615
local terms energy: -354.138597
where:
bonds (distance) C4'-P energy: -50.564
bonds (distance) P-C4' energy: -65.359
flat angles C4'-P-C4' energy: -72.922
flat angles P-C4'-P energy: -57.179
tors. eta vs tors. theta energy: -108.114
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -1179.056143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.056143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.202486 (E_RNA)
where:
Base-Base interactions energy: -857.057
where: short stacking energy: -371.915
Base-Backbone interact. energy: -0.910
local terms energy: -322.235584
where:
bonds (distance) C4'-P energy: -59.167
bonds (distance) P-C4' energy: -41.025
flat angles C4'-P-C4' energy: -74.418
flat angles P-C4'-P energy: -44.945
tors. eta vs tors. theta energy: -102.681
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: 5, replica: 7
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -1109.955236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.955236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.174138 (E_RNA)
where:
Base-Base interactions energy: -801.972
where: short stacking energy: -328.917
Base-Backbone interact. energy: 0.963
local terms energy: -310.165413
where:
bonds (distance) C4'-P energy: -50.017
bonds (distance) P-C4' energy: -56.117
flat angles C4'-P-C4' energy: -73.107
flat angles P-C4'-P energy: -43.274
tors. eta vs tors. theta energy: -87.650
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -1110.314472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.314472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.762577 (E_RNA)
where:
Base-Base interactions energy: -809.737
where: short stacking energy: -324.399
Base-Backbone interact. energy: -0.487
local terms energy: -302.538390
where:
bonds (distance) C4'-P energy: -46.828
bonds (distance) P-C4' energy: -45.091
flat angles C4'-P-C4' energy: -63.745
flat angles P-C4'-P energy: -50.630
tors. eta vs tors. theta energy: -96.245
Dist. restrs. and SS energy: 2.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -1086.787844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.787844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.543794 (E_RNA)
where:
Base-Base interactions energy: -785.904
where: short stacking energy: -330.778
Base-Backbone interact. energy: -1.057
local terms energy: -302.583034
where:
bonds (distance) C4'-P energy: -57.986
bonds (distance) P-C4' energy: -55.583
flat angles C4'-P-C4' energy: -59.821
flat angles P-C4'-P energy: -37.933
tors. eta vs tors. theta energy: -91.260
Dist. restrs. and SS energy: 2.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -1064.086507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.086507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.117133 (E_RNA)
where:
Base-Base interactions energy: -774.173
where: short stacking energy: -321.427
Base-Backbone interact. energy: -1.520
local terms energy: -290.423738
where:
bonds (distance) C4'-P energy: -43.151
bonds (distance) P-C4' energy: -43.858
flat angles C4'-P-C4' energy: -71.607
flat angles P-C4'-P energy: -42.185
tors. eta vs tors. theta energy: -89.623
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: 9, replica: 9
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -1007.630174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.630174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.539910 (E_RNA)
where:
Base-Base interactions energy: -738.464
where: short stacking energy: -311.680
Base-Backbone interact. energy: -0.298
local terms energy: -276.777783
where:
bonds (distance) C4'-P energy: -42.423
bonds (distance) P-C4' energy: -45.607
flat angles C4'-P-C4' energy: -64.126
flat angles P-C4'-P energy: -39.002
tors. eta vs tors. theta energy: -85.620
Dist. restrs. and SS energy: 7.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -945.115734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.115734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.490945 (E_RNA)
where:
Base-Base interactions energy: -695.411
where: short stacking energy: -284.130
Base-Backbone interact. energy: -0.394
local terms energy: -258.685653
where:
bonds (distance) C4'-P energy: -46.758
bonds (distance) P-C4' energy: -46.557
flat angles C4'-P-C4' energy: -52.564
flat angles P-C4'-P energy: -37.551
tors. eta vs tors. theta energy: -75.255
Dist. restrs. and SS energy: 9.375 (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: 3
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1261.693053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.693053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.136906 (E_RNA)
where:
Base-Base interactions energy: -893.062
where: short stacking energy: -390.298
Base-Backbone interact. energy: 1.696
local terms energy: -371.770930
where:
bonds (distance) C4'-P energy: -61.714
bonds (distance) P-C4' energy: -59.983
flat angles C4'-P-C4' energy: -78.069
flat angles P-C4'-P energy: -57.891
tors. eta vs tors. theta energy: -114.114
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: 2, replica: 6
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1223.933901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.933901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.556258 (E_RNA)
where:
Base-Base interactions energy: -863.145
where: short stacking energy: -375.747
Base-Backbone interact. energy: -0.464
local terms energy: -360.947179
where:
bonds (distance) C4'-P energy: -68.413
bonds (distance) P-C4' energy: -64.122
flat angles C4'-P-C4' energy: -68.144
flat angles P-C4'-P energy: -53.329
tors. eta vs tors. theta energy: -106.938
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: 3, replica: 4
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -1224.708167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.708167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.315113 (E_RNA)
where:
Base-Base interactions energy: -888.211
where: short stacking energy: -357.292
Base-Backbone interact. energy: 0.038
local terms energy: -338.141529
where:
bonds (distance) C4'-P energy: -54.436
bonds (distance) P-C4' energy: -61.794
flat angles C4'-P-C4' energy: -70.112
flat angles P-C4'-P energy: -48.767
tors. eta vs tors. theta energy: -103.033
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -1189.525947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.525947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.844093 (E_RNA)
where:
Base-Base interactions energy: -851.556
where: short stacking energy: -364.392
Base-Backbone interact. energy: 0.142
local terms energy: -338.430171
where:
bonds (distance) C4'-P energy: -58.382
bonds (distance) P-C4' energy: -58.248
flat angles C4'-P-C4' energy: -68.263
flat angles P-C4'-P energy: -42.590
tors. eta vs tors. theta energy: -110.948
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -1109.146546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.146546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.214264 (E_RNA)
where:
Base-Base interactions energy: -785.724
where: short stacking energy: -330.856
Base-Backbone interact. energy: 1.030
local terms energy: -325.520805
where:
bonds (distance) C4'-P energy: -60.687
bonds (distance) P-C4' energy: -64.519
flat angles C4'-P-C4' energy: -64.085
flat angles P-C4'-P energy: -44.636
tors. eta vs tors. theta energy: -91.595
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: 8
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -1118.567240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.567240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.601934 (E_RNA)
where:
Base-Base interactions energy: -797.142
where: short stacking energy: -324.590
Base-Backbone interact. energy: 0.531
local terms energy: -324.991358
where:
bonds (distance) C4'-P energy: -65.524
bonds (distance) P-C4' energy: -47.006
flat angles C4'-P-C4' energy: -74.802
flat angles P-C4'-P energy: -42.400
tors. eta vs tors. theta energy: -95.260
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: 7, replica: 10
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -1104.701974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.701974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.327994 (E_RNA)
where:
Base-Base interactions energy: -822.486
where: short stacking energy: -338.522
Base-Backbone interact. energy: -1.449
local terms energy: -282.393041
where:
bonds (distance) C4'-P energy: -33.396
bonds (distance) P-C4' energy: -55.561
flat angles C4'-P-C4' energy: -54.380
flat angles P-C4'-P energy: -41.369
tors. eta vs tors. theta energy: -97.687
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: 8, replica: 5
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -1057.277093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.277093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.115650 (E_RNA)
where:
Base-Base interactions energy: -781.445
where: short stacking energy: -305.673
Base-Backbone interact. energy: -0.343
local terms energy: -276.327421
where:
bonds (distance) C4'-P energy: -48.546
bonds (distance) P-C4' energy: -48.938
flat angles C4'-P-C4' energy: -49.474
flat angles P-C4'-P energy: -37.279
tors. eta vs tors. theta energy: -92.091
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: 9, replica: 9
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -1032.373366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.373366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.252762 (E_RNA)
where:
Base-Base interactions energy: -746.884
where: short stacking energy: -304.490
Base-Backbone interact. energy: 5.111
local terms energy: -294.479520
where:
bonds (distance) C4'-P energy: -47.277
bonds (distance) P-C4' energy: -49.582
flat angles C4'-P-C4' energy: -65.673
flat angles P-C4'-P energy: -44.287
tors. eta vs tors. theta energy: -87.660
Dist. restrs. and SS energy: 3.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -960.731314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.731314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.906600 (E_RNA)
where:
Base-Base interactions energy: -693.929
where: short stacking energy: -264.562
Base-Backbone interact. energy: -0.782
local terms energy: -274.195996
where:
bonds (distance) C4'-P energy: -45.754
bonds (distance) P-C4' energy: -53.622
flat angles C4'-P-C4' energy: -61.840
flat angles P-C4'-P energy: -35.997
tors. eta vs tors. theta energy: -76.984
Dist. restrs. and SS energy: 8.175 (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: 3
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1261.147002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.147002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.835954 (E_RNA)
where:
Base-Base interactions energy: -916.617
where: short stacking energy: -402.242
Base-Backbone interact. energy: 0.549
local terms energy: -345.767810
where:
bonds (distance) C4'-P energy: -57.035
bonds (distance) P-C4' energy: -57.573
flat angles C4'-P-C4' energy: -72.864
flat angles P-C4'-P energy: -50.895
tors. eta vs tors. theta energy: -107.401
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: 6
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1226.895743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.895743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.728890 (E_RNA)
where:
Base-Base interactions energy: -874.694
where: short stacking energy: -370.261
Base-Backbone interact. energy: -0.760
local terms energy: -352.274387
where:
bonds (distance) C4'-P energy: -60.897
bonds (distance) P-C4' energy: -56.665
flat angles C4'-P-C4' energy: -68.978
flat angles P-C4'-P energy: -54.593
tors. eta vs tors. theta energy: -111.142
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: 3, replica: 2
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -1221.259688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.259688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.932631 (E_RNA)
where:
Base-Base interactions energy: -881.315
where: short stacking energy: -383.966
Base-Backbone interact. energy: -1.171
local terms energy: -339.446966
where:
bonds (distance) C4'-P energy: -60.620
bonds (distance) P-C4' energy: -54.896
flat angles C4'-P-C4' energy: -63.958
flat angles P-C4'-P energy: -49.590
tors. eta vs tors. theta energy: -110.383
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: 4
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -1215.709033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.709033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.176018 (E_RNA)
where:
Base-Base interactions energy: -887.808
where: short stacking energy: -359.549
Base-Backbone interact. energy: -0.625
local terms energy: -327.743211
where:
bonds (distance) C4'-P energy: -57.815
bonds (distance) P-C4' energy: -54.199
flat angles C4'-P-C4' energy: -68.675
flat angles P-C4'-P energy: -47.905
tors. eta vs tors. theta energy: -99.149
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -1109.932676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.932676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.005891 (E_RNA)
where:
Base-Base interactions energy: -810.162
where: short stacking energy: -330.031
Base-Backbone interact. energy: -0.944
local terms energy: -299.899964
where:
bonds (distance) C4'-P energy: -48.307
bonds (distance) P-C4' energy: -57.686
flat angles C4'-P-C4' energy: -65.406
flat angles P-C4'-P energy: -38.782
tors. eta vs tors. theta energy: -89.720
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: 7
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -1101.953821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.953821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.441403 (E_RNA)
where:
Base-Base interactions energy: -803.113
where: short stacking energy: -342.348
Base-Backbone interact. energy: 0.400
local terms energy: -301.728319
where:
bonds (distance) C4'-P energy: -44.789
bonds (distance) P-C4' energy: -61.430
flat angles C4'-P-C4' energy: -58.452
flat angles P-C4'-P energy: -43.793
tors. eta vs tors. theta energy: -93.265
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -1075.137548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.137548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.125158 (E_RNA)
where:
Base-Base interactions energy: -786.770
where: short stacking energy: -317.865
Base-Backbone interact. energy: 0.829
local terms energy: -294.184006
where:
bonds (distance) C4'-P energy: -43.495
bonds (distance) P-C4' energy: -50.397
flat angles C4'-P-C4' energy: -66.861
flat angles P-C4'-P energy: -44.079
tors. eta vs tors. theta energy: -89.352
Dist. restrs. and SS energy: 4.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -1046.916099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.916099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.011374 (E_RNA)
where:
Base-Base interactions energy: -768.210
where: short stacking energy: -309.053
Base-Backbone interact. energy: -1.800
local terms energy: -280.001379
where:
bonds (distance) C4'-P energy: -39.203
bonds (distance) P-C4' energy: -50.263
flat angles C4'-P-C4' energy: -60.819
flat angles P-C4'-P energy: -47.586
tors. eta vs tors. theta energy: -82.131
Dist. restrs. and SS energy: 3.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -1015.745766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.745766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.005519 (E_RNA)
where:
Base-Base interactions energy: -720.370
where: short stacking energy: -284.193
Base-Backbone interact. energy: 0.912
local terms energy: -297.547751
where:
bonds (distance) C4'-P energy: -50.811
bonds (distance) P-C4' energy: -51.183
flat angles C4'-P-C4' energy: -63.618
flat angles P-C4'-P energy: -51.108
tors. eta vs tors. theta energy: -80.829
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: 10, replica: 1
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -950.751176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.751176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.206919 (E_RNA)
where:
Base-Base interactions energy: -691.782
where: short stacking energy: -287.778
Base-Backbone interact. energy: -0.188
local terms energy: -264.236487
where:
bonds (distance) C4'-P energy: -47.767
bonds (distance) P-C4' energy: -48.105
flat angles C4'-P-C4' energy: -53.126
flat angles P-C4'-P energy: -34.573
tors. eta vs tors. theta energy: -80.666
Dist. restrs. and SS energy: 5.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1272.481423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.481423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.156452 (E_RNA)
where:
Base-Base interactions energy: -896.336
where: short stacking energy: -387.872
Base-Backbone interact. energy: -1.179
local terms energy: -375.640957
where:
bonds (distance) C4'-P energy: -62.962
bonds (distance) P-C4' energy: -63.074
flat angles C4'-P-C4' energy: -77.438
flat angles P-C4'-P energy: -56.484
tors. eta vs tors. theta energy: -115.682
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: 193
Temperature: 0.950000
Total energy: -1242.584753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.584753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.343241 (E_RNA)
where:
Base-Base interactions energy: -889.362
where: short stacking energy: -382.053
Base-Backbone interact. energy: -0.996
local terms energy: -352.984760
where:
bonds (distance) C4'-P energy: -60.916
bonds (distance) P-C4' energy: -55.947
flat angles C4'-P-C4' energy: -72.260
flat angles P-C4'-P energy: -50.720
tors. eta vs tors. theta energy: -113.141
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -1220.190625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.190625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.768363 (E_RNA)
where:
Base-Base interactions energy: -874.783
where: short stacking energy: -370.838
Base-Backbone interact. energy: -0.756
local terms energy: -345.229229
where:
bonds (distance) C4'-P energy: -53.172
bonds (distance) P-C4' energy: -61.680
flat angles C4'-P-C4' energy: -74.050
flat angles P-C4'-P energy: -41.740
tors. eta vs tors. theta energy: -114.587
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -1218.669967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.669967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.011674 (E_RNA)
where:
Base-Base interactions energy: -872.300
where: short stacking energy: -349.090
Base-Backbone interact. energy: -1.949
local terms energy: -345.762779
where:
bonds (distance) C4'-P energy: -55.522
bonds (distance) P-C4' energy: -65.478
flat angles C4'-P-C4' energy: -72.035
flat angles P-C4'-P energy: -49.720
tors. eta vs tors. theta energy: -103.007
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: 8
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -1118.056009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.056009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.060905 (E_RNA)
where:
Base-Base interactions energy: -813.991
where: short stacking energy: -331.119
Base-Backbone interact. energy: -1.874
local terms energy: -305.195147
where:
bonds (distance) C4'-P energy: -55.498
bonds (distance) P-C4' energy: -57.026
flat angles C4'-P-C4' energy: -60.865
flat angles P-C4'-P energy: -42.382
tors. eta vs tors. theta energy: -89.423
Dist. restrs. and SS energy: 3.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -1128.483949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.483949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.251169 (E_RNA)
where:
Base-Base interactions energy: -826.036
where: short stacking energy: -360.244
Base-Backbone interact. energy: 1.197
local terms energy: -304.412613
where:
bonds (distance) C4'-P energy: -42.184
bonds (distance) P-C4' energy: -48.011
flat angles C4'-P-C4' energy: -64.887
flat angles P-C4'-P energy: -42.840
tors. eta vs tors. theta energy: -106.491
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -1080.607667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.607667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.777496 (E_RNA)
where:
Base-Base interactions energy: -773.072
where: short stacking energy: -328.758
Base-Backbone interact. energy: 0.879
local terms energy: -311.584826
where:
bonds (distance) C4'-P energy: -48.625
bonds (distance) P-C4' energy: -62.707
flat angles C4'-P-C4' energy: -67.151
flat angles P-C4'-P energy: -42.284
tors. eta vs tors. theta energy: -90.817
Dist. restrs. and SS energy: 3.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -1063.683103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.683103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.427470 (E_RNA)
where:
Base-Base interactions energy: -757.018
where: short stacking energy: -308.315
Base-Backbone interact. energy: -2.275
local terms energy: -307.134881
where:
bonds (distance) C4'-P energy: -53.000
bonds (distance) P-C4' energy: -55.079
flat angles C4'-P-C4' energy: -64.295
flat angles P-C4'-P energy: -45.514
tors. eta vs tors. theta energy: -89.247
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: 9, replica: 9
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -1044.491942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.491942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.018817 (E_RNA)
where:
Base-Base interactions energy: -762.047
where: short stacking energy: -315.504
Base-Backbone interact. energy: 2.277
local terms energy: -286.248393
where:
bonds (distance) C4'-P energy: -41.838
bonds (distance) P-C4' energy: -48.099
flat angles C4'-P-C4' energy: -64.701
flat angles P-C4'-P energy: -43.163
tors. eta vs tors. theta energy: -88.447
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: 10, replica: 1
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -952.133648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.133648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.641825 (E_RNA)
where:
Base-Base interactions energy: -684.833
where: short stacking energy: -273.225
Base-Backbone interact. energy: -3.452
local terms energy: -268.357250
where:
bonds (distance) C4'-P energy: -49.097
bonds (distance) P-C4' energy: -50.566
flat angles C4'-P-C4' energy: -54.393
flat angles P-C4'-P energy: -33.980
tors. eta vs tors. theta energy: -80.322
Dist. restrs. and SS energy: 4.508 (S_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: 194
Temperature: 0.900000
Total energy: -1255.043204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.043204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.881155 (E_RNA)
where:
Base-Base interactions energy: -886.591
where: short stacking energy: -381.210
Base-Backbone interact. energy: -0.208
local terms energy: -369.082810
where:
bonds (distance) C4'-P energy: -66.593
bonds (distance) P-C4' energy: -59.682
flat angles C4'-P-C4' energy: -77.325
flat angles P-C4'-P energy: -55.159
tors. eta vs tors. theta energy: -110.323
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: 2
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -1244.834969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.834969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.610490 (E_RNA)
where:
Base-Base interactions energy: -891.724
where: short stacking energy: -383.817
Base-Backbone interact. energy: -0.865
local terms energy: -353.022010
where:
bonds (distance) C4'-P energy: -58.621
bonds (distance) P-C4' energy: -62.544
flat angles C4'-P-C4' energy: -74.848
flat angles P-C4'-P energy: -51.861
tors. eta vs tors. theta energy: -105.147
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: 3, replica: 6
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -1224.283213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.283213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.289051 (E_RNA)
where:
Base-Base interactions energy: -883.469
where: short stacking energy: -384.427
Base-Backbone interact. energy: -0.153
local terms energy: -341.667737
where:
bonds (distance) C4'-P energy: -59.767
bonds (distance) P-C4' energy: -57.520
flat angles C4'-P-C4' energy: -62.717
flat angles P-C4'-P energy: -48.564
tors. eta vs tors. theta energy: -113.100
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: 4, replica: 4
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -1226.057570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.057570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.671269 (E_RNA)
where:
Base-Base interactions energy: -872.633
where: short stacking energy: -360.189
Base-Backbone interact. energy: -1.966
local terms energy: -352.072665
where:
bonds (distance) C4'-P energy: -65.423
bonds (distance) P-C4' energy: -59.213
flat angles C4'-P-C4' energy: -74.247
flat angles P-C4'-P energy: -52.598
tors. eta vs tors. theta energy: -100.591
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: 7
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -1162.858652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.858652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.647285 (E_RNA)
where:
Base-Base interactions energy: -836.127
where: short stacking energy: -349.441
Base-Backbone interact. energy: -0.862
local terms energy: -327.659018
where:
bonds (distance) C4'-P energy: -45.377
bonds (distance) P-C4' energy: -59.221
flat angles C4'-P-C4' energy: -69.337
flat angles P-C4'-P energy: -50.396
tors. eta vs tors. theta energy: -103.328
Dist. restrs. and SS energy: 1.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -1095.454534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.454534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.346729 (E_RNA)
where:
Base-Base interactions energy: -805.776
where: short stacking energy: -335.084
Base-Backbone interact. energy: -1.875
local terms energy: -289.695143
where:
bonds (distance) C4'-P energy: -45.674
bonds (distance) P-C4' energy: -38.918
flat angles C4'-P-C4' energy: -65.809
flat angles P-C4'-P energy: -48.245
tors. eta vs tors. theta energy: -91.049
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -1067.566945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.566945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.568180 (E_RNA)
where:
Base-Base interactions energy: -760.391
where: short stacking energy: -319.136
Base-Backbone interact. energy: 0.029
local terms energy: -309.206233
where:
bonds (distance) C4'-P energy: -53.239
bonds (distance) P-C4' energy: -54.256
flat angles C4'-P-C4' energy: -67.335
flat angles P-C4'-P energy: -44.947
tors. eta vs tors. theta energy: -89.430
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -1062.888489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.888489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.045813 (E_RNA)
where:
Base-Base interactions energy: -781.858
where: short stacking energy: -325.970
Base-Backbone interact. energy: -0.876
local terms energy: -284.311468
where:
bonds (distance) C4'-P energy: -37.384
bonds (distance) P-C4' energy: -54.027
flat angles C4'-P-C4' energy: -67.747
flat angles P-C4'-P energy: -33.339
tors. eta vs tors. theta energy: -91.814
Dist. restrs. and SS energy: 4.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -1028.063121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.063121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.049732 (E_RNA)
where:
Base-Base interactions energy: -752.622
where: short stacking energy: -322.573
Base-Backbone interact. energy: -0.741
local terms energy: -275.687360
where:
bonds (distance) C4'-P energy: -36.429
bonds (distance) P-C4' energy: -46.534
flat angles C4'-P-C4' energy: -57.338
flat angles P-C4'-P energy: -39.089
tors. eta vs tors. theta energy: -96.298
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: 1
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -946.532866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.532866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.080782 (E_RNA)
where:
Base-Base interactions energy: -690.464
where: short stacking energy: -276.138
Base-Backbone interact. energy: -0.742
local terms energy: -262.874996
where:
bonds (distance) C4'-P energy: -50.032
bonds (distance) P-C4' energy: -42.769
flat angles C4'-P-C4' energy: -62.080
flat angles P-C4'-P energy: -38.482
tors. eta vs tors. theta energy: -69.512
Dist. restrs. and SS energy: 7.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1257.348100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.348100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.989953 (E_RNA)
where:
Base-Base interactions energy: -894.109
where: short stacking energy: -396.780
Base-Backbone interact. energy: 0.436
local terms energy: -364.317592
where:
bonds (distance) C4'-P energy: -59.673
bonds (distance) P-C4' energy: -66.277
flat angles C4'-P-C4' energy: -74.391
flat angles P-C4'-P energy: -52.109
tors. eta vs tors. theta energy: -111.868
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: 2, replica: 2
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -1230.150323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.150323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.943498 (E_RNA)
where:
Base-Base interactions energy: -888.737
where: short stacking energy: -379.958
Base-Backbone interact. energy: -1.212
local terms energy: -340.994449
where:
bonds (distance) C4'-P energy: -51.818
bonds (distance) P-C4' energy: -65.555
flat angles C4'-P-C4' energy: -69.308
flat angles P-C4'-P energy: -44.802
tors. eta vs tors. theta energy: -109.512
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: 6
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -1218.386546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.386546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.865911 (E_RNA)
where:
Base-Base interactions energy: -870.590
where: short stacking energy: -375.478
Base-Backbone interact. energy: -0.614
local terms energy: -347.661680
where:
bonds (distance) C4'-P energy: -59.051
bonds (distance) P-C4' energy: -58.758
flat angles C4'-P-C4' energy: -70.742
flat angles P-C4'-P energy: -48.624
tors. eta vs tors. theta energy: -110.487
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -1189.587875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.587875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.451241 (E_RNA)
where:
Base-Base interactions energy: -875.721
where: short stacking energy: -357.245
Base-Backbone interact. energy: -2.966
local terms energy: -311.764412
where:
bonds (distance) C4'-P energy: -54.341
bonds (distance) P-C4' energy: -49.360
flat angles C4'-P-C4' energy: -73.443
flat angles P-C4'-P energy: -35.661
tors. eta vs tors. theta energy: -98.961
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -1159.136889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.136889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.776119 (E_RNA)
where:
Base-Base interactions energy: -846.024
where: short stacking energy: -348.616
Base-Backbone interact. energy: -0.285
local terms energy: -313.466821
where:
bonds (distance) C4'-P energy: -49.492
bonds (distance) P-C4' energy: -50.052
flat angles C4'-P-C4' energy: -68.523
flat angles P-C4'-P energy: -48.120
tors. eta vs tors. theta energy: -97.279
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: 5
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -1098.256010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.256010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.551543 (E_RNA)
where:
Base-Base interactions energy: -803.153
where: short stacking energy: -341.526
Base-Backbone interact. energy: -0.717
local terms energy: -295.681808
where:
bonds (distance) C4'-P energy: -35.031
bonds (distance) P-C4' energy: -49.488
flat angles C4'-P-C4' energy: -66.458
flat angles P-C4'-P energy: -50.360
tors. eta vs tors. theta energy: -94.345
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: 7, replica: 8
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -1096.550521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.550521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.875488 (E_RNA)
where:
Base-Base interactions energy: -797.019
where: short stacking energy: -321.782
Base-Backbone interact. energy: 2.470
local terms energy: -304.326586
where:
bonds (distance) C4'-P energy: -55.648
bonds (distance) P-C4' energy: -52.942
flat angles C4'-P-C4' energy: -62.628
flat angles P-C4'-P energy: -47.717
tors. eta vs tors. theta energy: -85.393
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -1042.377744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.377744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.558178 (E_RNA)
where:
Base-Base interactions energy: -777.062
where: short stacking energy: -326.768
Base-Backbone interact. energy: -1.274
local terms energy: -265.221975
where:
bonds (distance) C4'-P energy: -42.711
bonds (distance) P-C4' energy: -43.297
flat angles C4'-P-C4' energy: -56.315
flat angles P-C4'-P energy: -35.513
tors. eta vs tors. theta energy: -87.387
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: 9, replica: 10
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -1034.162116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.162116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.893053 (E_RNA)
where:
Base-Base interactions energy: -746.049
where: short stacking energy: -303.985
Base-Backbone interact. energy: 1.016
local terms energy: -292.860084
where:
bonds (distance) C4'-P energy: -53.609
bonds (distance) P-C4' energy: -50.894
flat angles C4'-P-C4' energy: -62.892
flat angles P-C4'-P energy: -44.441
tors. eta vs tors. theta energy: -81.024
Dist. restrs. and SS energy: 3.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -952.915207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.915207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.586553 (E_RNA)
where:
Base-Base interactions energy: -713.932
where: short stacking energy: -289.049
Base-Backbone interact. energy: -0.671
local terms energy: -241.983431
where:
bonds (distance) C4'-P energy: -30.762
bonds (distance) P-C4' energy: -51.686
flat angles C4'-P-C4' energy: -55.685
flat angles P-C4'-P energy: -28.676
tors. eta vs tors. theta energy: -75.174
Dist. restrs. and SS energy: 3.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -1248.420711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.420711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.671564 (E_RNA)
where:
Base-Base interactions energy: -901.779
where: short stacking energy: -377.999
Base-Backbone interact. energy: -0.253
local terms energy: -346.640086
where:
bonds (distance) C4'-P energy: -53.444
bonds (distance) P-C4' energy: -62.145
flat angles C4'-P-C4' energy: -72.406
flat angles P-C4'-P energy: -49.014
tors. eta vs tors. theta energy: -109.631
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: 3
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -1244.273487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.273487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.556582 (E_RNA)
where:
Base-Base interactions energy: -902.717
where: short stacking energy: -381.298
Base-Backbone interact. energy: -0.728
local terms energy: -341.111101
where:
bonds (distance) C4'-P energy: -48.330
bonds (distance) P-C4' energy: -54.957
flat angles C4'-P-C4' energy: -77.096
flat angles P-C4'-P energy: -50.114
tors. eta vs tors. theta energy: -110.614
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: 3, replica: 6
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -1211.712457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.712457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.303242 (E_RNA)
where:
Base-Base interactions energy: -868.614
where: short stacking energy: -372.111
Base-Backbone interact. energy: -0.435
local terms energy: -343.255037
where:
bonds (distance) C4'-P energy: -61.340
bonds (distance) P-C4' energy: -59.527
flat angles C4'-P-C4' energy: -67.772
flat angles P-C4'-P energy: -43.905
tors. eta vs tors. theta energy: -110.711
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -1206.169988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.169988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.621921 (E_RNA)
where:
Base-Base interactions energy: -879.590
where: short stacking energy: -357.030
Base-Backbone interact. energy: -1.975
local terms energy: -325.056329
where:
bonds (distance) C4'-P energy: -55.931
bonds (distance) P-C4' energy: -54.558
flat angles C4'-P-C4' energy: -67.263
flat angles P-C4'-P energy: -50.589
tors. eta vs tors. theta energy: -96.714
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: 5, replica: 7
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -1144.694707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.694707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.554001 (E_RNA)
where:
Base-Base interactions energy: -827.689
where: short stacking energy: -337.573
Base-Backbone interact. energy: 5.476
local terms energy: -323.341142
where:
bonds (distance) C4'-P energy: -59.921
bonds (distance) P-C4' energy: -52.019
flat angles C4'-P-C4' energy: -72.439
flat angles P-C4'-P energy: -48.198
tors. eta vs tors. theta energy: -90.764
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: 6, replica: 5
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -1101.069020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.069020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.991310 (E_RNA)
where:
Base-Base interactions energy: -792.652
where: short stacking energy: -325.941
Base-Backbone interact. energy: -0.274
local terms energy: -309.064879
where:
bonds (distance) C4'-P energy: -50.455
bonds (distance) P-C4' energy: -54.031
flat angles C4'-P-C4' energy: -68.785
flat angles P-C4'-P energy: -42.320
tors. eta vs tors. theta energy: -93.473
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: 7, replica: 8
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -1076.513017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.513017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.780031 (E_RNA)
where:
Base-Base interactions energy: -768.602
where: short stacking energy: -313.004
Base-Backbone interact. energy: -1.501
local terms energy: -307.676171
where:
bonds (distance) C4'-P energy: -56.496
bonds (distance) P-C4' energy: -50.115
flat angles C4'-P-C4' energy: -63.123
flat angles P-C4'-P energy: -46.251
tors. eta vs tors. theta energy: -91.692
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: 8, replica: 9
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -1062.033996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.033996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.370748 (E_RNA)
where:
Base-Base interactions energy: -792.505
where: short stacking energy: -326.564
Base-Backbone interact. energy: -1.720
local terms energy: -269.145153
where:
bonds (distance) C4'-P energy: -39.428
bonds (distance) P-C4' energy: -40.844
flat angles C4'-P-C4' energy: -60.994
flat angles P-C4'-P energy: -41.436
tors. eta vs tors. theta energy: -86.443
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: 9, replica: 10
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -1016.916638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.916638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.064620 (E_RNA)
where:
Base-Base interactions energy: -739.342
where: short stacking energy: -301.621
Base-Backbone interact. energy: -1.338
local terms energy: -279.384528
where:
bonds (distance) C4'-P energy: -51.276
bonds (distance) P-C4' energy: -40.854
flat angles C4'-P-C4' energy: -63.473
flat angles P-C4'-P energy: -38.590
tors. eta vs tors. theta energy: -85.191
Dist. restrs. and SS energy: 3.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -988.997677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.997677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.564543 (E_RNA)
where:
Base-Base interactions energy: -706.480
where: short stacking energy: -282.007
Base-Backbone interact. energy: -1.441
local terms energy: -283.642808
where:
bonds (distance) C4'-P energy: -49.146
bonds (distance) P-C4' energy: -52.171
flat angles C4'-P-C4' energy: -61.508
flat angles P-C4'-P energy: -36.643
tors. eta vs tors. theta energy: -84.175
Dist. restrs. and SS energy: 2.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1242.897728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.897728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.523004 (E_RNA)
where:
Base-Base interactions energy: -877.752
where: short stacking energy: -374.248
Base-Backbone interact. energy: -0.243
local terms energy: -365.528826
where:
bonds (distance) C4'-P energy: -67.693
bonds (distance) P-C4' energy: -61.979
flat angles C4'-P-C4' energy: -69.042
flat angles P-C4'-P energy: -54.577
tors. eta vs tors. theta energy: -112.238
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: 2, replica: 3
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -1244.393761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.393761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.196234 (E_RNA)
where:
Base-Base interactions energy: -878.341
where: short stacking energy: -379.977
Base-Backbone interact. energy: -0.646
local terms energy: -366.209883
where:
bonds (distance) C4'-P energy: -59.400
bonds (distance) P-C4' energy: -59.590
flat angles C4'-P-C4' energy: -77.554
flat angles P-C4'-P energy: -54.017
tors. eta vs tors. theta energy: -115.649
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -1208.987391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.987391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.698184 (E_RNA)
where:
Base-Base interactions energy: -870.481
where: short stacking energy: -371.556
Base-Backbone interact. energy: -0.661
local terms energy: -338.556742
where:
bonds (distance) C4'-P energy: -50.390
bonds (distance) P-C4' energy: -62.072
flat angles C4'-P-C4' energy: -66.507
flat angles P-C4'-P energy: -52.922
tors. eta vs tors. theta energy: -106.665
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: 4, replica: 7
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -1146.457661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.457661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.424806 (E_RNA)
where:
Base-Base interactions energy: -836.093
where: short stacking energy: -361.101
Base-Backbone interact. energy: -0.420
local terms energy: -310.911159
where:
bonds (distance) C4'-P energy: -58.227
bonds (distance) P-C4' energy: -55.586
flat angles C4'-P-C4' energy: -60.204
flat angles P-C4'-P energy: -35.461
tors. eta vs tors. theta energy: -101.433
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -1177.790476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.790476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.316116 (E_RNA)
where:
Base-Base interactions energy: -872.751
where: short stacking energy: -351.071
Base-Backbone interact. energy: -1.286
local terms energy: -304.279034
where:
bonds (distance) C4'-P energy: -42.070
bonds (distance) P-C4' energy: -52.880
flat angles C4'-P-C4' energy: -72.455
flat angles P-C4'-P energy: -42.748
tors. eta vs tors. theta energy: -94.125
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: 6, replica: 5
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -1129.024694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.024694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.127260 (E_RNA)
where:
Base-Base interactions energy: -799.696
where: short stacking energy: -325.891
Base-Backbone interact. energy: -1.097
local terms energy: -329.334377
where:
bonds (distance) C4'-P energy: -51.463
bonds (distance) P-C4' energy: -55.671
flat angles C4'-P-C4' energy: -73.578
flat angles P-C4'-P energy: -51.619
tors. eta vs tors. theta energy: -97.003
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: 8
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -1057.617501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.617501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.947561 (E_RNA)
where:
Base-Base interactions energy: -762.211
where: short stacking energy: -296.468
Base-Backbone interact. energy: -2.702
local terms energy: -296.034422
where:
bonds (distance) C4'-P energy: -46.030
bonds (distance) P-C4' energy: -60.864
flat angles C4'-P-C4' energy: -65.100
flat angles P-C4'-P energy: -43.788
tors. eta vs tors. theta energy: -80.252
Dist. restrs. and SS energy: 3.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -1037.263394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.263394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.112245 (E_RNA)
where:
Base-Base interactions energy: -740.946
where: short stacking energy: -316.386
Base-Backbone interact. energy: -0.094
local terms energy: -303.072438
where:
bonds (distance) C4'-P energy: -55.539
bonds (distance) P-C4' energy: -49.439
flat angles C4'-P-C4' energy: -65.750
flat angles P-C4'-P energy: -37.741
tors. eta vs tors. theta energy: -94.605
Dist. restrs. and SS energy: 6.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -1052.149680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.149680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.398900 (E_RNA)
where:
Base-Base interactions energy: -776.765
where: short stacking energy: -314.324
Base-Backbone interact. energy: -1.888
local terms energy: -277.745828
where:
bonds (distance) C4'-P energy: -52.050
bonds (distance) P-C4' energy: -41.140
flat angles C4'-P-C4' energy: -54.385
flat angles P-C4'-P energy: -42.550
tors. eta vs tors. theta energy: -87.621
Dist. restrs. and SS energy: 4.249 (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: 1
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -974.006750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.006750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.856597 (E_RNA)
where:
Base-Base interactions energy: -714.747
where: short stacking energy: -284.822
Base-Backbone interact. energy: -1.226
local terms energy: -262.884100
where:
bonds (distance) C4'-P energy: -47.117
bonds (distance) P-C4' energy: -50.523
flat angles C4'-P-C4' energy: -60.129
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -82.024
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: 1, replica: 3
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1257.253188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.253188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.968681 (E_RNA)
where:
Base-Base interactions energy: -889.317
where: short stacking energy: -375.414
Base-Backbone interact. energy: -1.327
local terms energy: -367.324592
where:
bonds (distance) C4'-P energy: -70.291
bonds (distance) P-C4' energy: -54.247
flat angles C4'-P-C4' energy: -74.547
flat angles P-C4'-P energy: -54.099
tors. eta vs tors. theta energy: -114.140
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: 2
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -1226.731071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.731071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.275237 (E_RNA)
where:
Base-Base interactions energy: -890.625
where: short stacking energy: -376.490
Base-Backbone interact. energy: -0.352
local terms energy: -336.297881
where:
bonds (distance) C4'-P energy: -55.122
bonds (distance) P-C4' energy: -54.954
flat angles C4'-P-C4' energy: -68.058
flat angles P-C4'-P energy: -45.228
tors. eta vs tors. theta energy: -112.936
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: 6
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -1227.687002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.687002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.157074 (E_RNA)
where:
Base-Base interactions energy: -873.116
where: short stacking energy: -371.991
Base-Backbone interact. energy: -2.587
local terms energy: -352.453974
where:
bonds (distance) C4'-P energy: -59.539
bonds (distance) P-C4' energy: -60.745
flat angles C4'-P-C4' energy: -74.797
flat angles P-C4'-P energy: -48.853
tors. eta vs tors. theta energy: -108.521
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -1154.634824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.634824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.723466 (E_RNA)
where:
Base-Base interactions energy: -831.789
where: short stacking energy: -358.537
Base-Backbone interact. energy: -0.368
local terms energy: -324.567043
where:
bonds (distance) C4'-P energy: -53.625
bonds (distance) P-C4' energy: -62.600
flat angles C4'-P-C4' energy: -66.379
flat angles P-C4'-P energy: -46.136
tors. eta vs tors. theta energy: -95.827
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -1109.885440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.885440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.016625 (E_RNA)
where:
Base-Base interactions energy: -789.632
where: short stacking energy: -333.499
Base-Backbone interact. energy: 5.514
local terms energy: -326.898358
where:
bonds (distance) C4'-P energy: -53.676
bonds (distance) P-C4' energy: -58.467
flat angles C4'-P-C4' energy: -68.284
flat angles P-C4'-P energy: -48.719
tors. eta vs tors. theta energy: -97.753
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: 4
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -1174.644814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.644814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.532734 (E_RNA)
where:
Base-Base interactions energy: -843.793
where: short stacking energy: -332.581
Base-Backbone interact. energy: -1.075
local terms energy: -330.665050
where:
bonds (distance) C4'-P energy: -56.314
bonds (distance) P-C4' energy: -55.891
flat angles C4'-P-C4' energy: -67.670
flat angles P-C4'-P energy: -52.631
tors. eta vs tors. theta energy: -98.159
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: 7, replica: 9
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -1098.047563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.047563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.712238 (E_RNA)
where:
Base-Base interactions energy: -802.235
where: short stacking energy: -332.615
Base-Backbone interact. energy: -1.106
local terms energy: -295.370783
where:
bonds (distance) C4'-P energy: -43.200
bonds (distance) P-C4' energy: -53.643
flat angles C4'-P-C4' energy: -63.355
flat angles P-C4'-P energy: -41.759
tors. eta vs tors. theta energy: -93.414
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: 8, replica: 8
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -1032.412217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.412217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.010759 (E_RNA)
where:
Base-Base interactions energy: -743.890
where: short stacking energy: -297.365
Base-Backbone interact. energy: 1.620
local terms energy: -293.740749
where:
bonds (distance) C4'-P energy: -53.139
bonds (distance) P-C4' energy: -53.775
flat angles C4'-P-C4' energy: -64.036
flat angles P-C4'-P energy: -36.234
tors. eta vs tors. theta energy: -86.556
Dist. restrs. and SS energy: 3.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -1011.119951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.119951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.081838 (E_RNA)
where:
Base-Base interactions energy: -756.026
where: short stacking energy: -308.335
Base-Backbone interact. energy: 1.072
local terms energy: -258.128393
where:
bonds (distance) C4'-P energy: -52.239
bonds (distance) P-C4' energy: -35.026
flat angles C4'-P-C4' energy: -52.788
flat angles P-C4'-P energy: -35.515
tors. eta vs tors. theta energy: -82.561
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: 10, replica: 1
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -1009.912259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.912259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.655741 (E_RNA)
where:
Base-Base interactions energy: -740.743
where: short stacking energy: -292.475
Base-Backbone interact. energy: 0.083
local terms energy: -273.996071
where:
bonds (distance) C4'-P energy: -48.634
bonds (distance) P-C4' energy: -39.293
flat angles C4'-P-C4' energy: -63.813
flat angles P-C4'-P energy: -47.931
tors. eta vs tors. theta energy: -74.325
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1258.576176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.576176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.150115 (E_RNA)
where:
Base-Base interactions energy: -894.129
where: short stacking energy: -384.521
Base-Backbone interact. energy: 1.271
local terms energy: -366.291787
where:
bonds (distance) C4'-P energy: -63.537
bonds (distance) P-C4' energy: -58.871
flat angles C4'-P-C4' energy: -73.714
flat angles P-C4'-P energy: -54.173
tors. eta vs tors. theta energy: -115.996
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: 2
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -1242.234075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.234075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.845155 (E_RNA)
where:
Base-Base interactions energy: -892.286
where: short stacking energy: -373.822
Base-Backbone interact. energy: -0.406
local terms energy: -350.152658
where:
bonds (distance) C4'-P energy: -55.635
bonds (distance) P-C4' energy: -62.498
flat angles C4'-P-C4' energy: -71.636
flat angles P-C4'-P energy: -49.925
tors. eta vs tors. theta energy: -110.458
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -1222.542906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.542906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.985227 (E_RNA)
where:
Base-Base interactions energy: -871.057
where: short stacking energy: -369.595
Base-Backbone interact. energy: -0.736
local terms energy: -351.192725
where:
bonds (distance) C4'-P energy: -52.826
bonds (distance) P-C4' energy: -68.996
flat angles C4'-P-C4' energy: -70.473
flat angles P-C4'-P energy: -51.397
tors. eta vs tors. theta energy: -107.501
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: 4, replica: 7
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -1146.765528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.765528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.863141 (E_RNA)
where:
Base-Base interactions energy: -820.087
where: short stacking energy: -353.146
Base-Backbone interact. energy: -0.186
local terms energy: -330.589968
where:
bonds (distance) C4'-P energy: -56.646
bonds (distance) P-C4' energy: -55.025
flat angles C4'-P-C4' energy: -68.014
flat angles P-C4'-P energy: -53.701
tors. eta vs tors. theta energy: -97.204
Dist. restrs. and SS energy: 4.098 (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: 5
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -1115.388088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.388088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.094630 (E_RNA)
where:
Base-Base interactions energy: -802.552
where: short stacking energy: -341.699
Base-Backbone interact. energy: 0.781
local terms energy: -315.324250
where:
bonds (distance) C4'-P energy: -61.336
bonds (distance) P-C4' energy: -55.515
flat angles C4'-P-C4' energy: -66.803
flat angles P-C4'-P energy: -41.640
tors. eta vs tors. theta energy: -90.030
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -1163.709300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.709300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.386641 (E_RNA)
where:
Base-Base interactions energy: -839.743
where: short stacking energy: -332.747
Base-Backbone interact. energy: -0.756
local terms energy: -323.886977
where:
bonds (distance) C4'-P energy: -53.771
bonds (distance) P-C4' energy: -55.374
flat angles C4'-P-C4' energy: -70.225
flat angles P-C4'-P energy: -41.511
tors. eta vs tors. theta energy: -103.006
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: 7, replica: 9
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -1089.657311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.657311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.456463 (E_RNA)
where:
Base-Base interactions energy: -788.477
where: short stacking energy: -326.429
Base-Backbone interact. energy: -0.882
local terms energy: -301.097327
where:
bonds (distance) C4'-P energy: -46.988
bonds (distance) P-C4' energy: -58.047
flat angles C4'-P-C4' energy: -63.335
flat angles P-C4'-P energy: -42.475
tors. eta vs tors. theta energy: -90.253
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: 8, replica: 8
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -1009.080641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.080641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.958213 (E_RNA)
where:
Base-Base interactions energy: -742.011
where: short stacking energy: -311.104
Base-Backbone interact. energy: 2.070
local terms energy: -273.017678
where:
bonds (distance) C4'-P energy: -55.247
bonds (distance) P-C4' energy: -35.861
flat angles C4'-P-C4' energy: -55.098
flat angles P-C4'-P energy: -42.846
tors. eta vs tors. theta energy: -83.966
Dist. restrs. and SS energy: 3.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -1023.505422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.505422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.602062 (E_RNA)
where:
Base-Base interactions energy: -754.417
where: short stacking energy: -329.979
Base-Backbone interact. energy: -0.154
local terms energy: -274.030933
where:
bonds (distance) C4'-P energy: -44.400
bonds (distance) P-C4' energy: -34.633
flat angles C4'-P-C4' energy: -67.078
flat angles P-C4'-P energy: -37.997
tors. eta vs tors. theta energy: -89.922
Dist. restrs. and SS energy: 5.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -1019.033867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.033867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.752479 (E_RNA)
where:
Base-Base interactions energy: -734.111
where: short stacking energy: -296.664
Base-Backbone interact. energy: 2.121
local terms energy: -289.762242
where:
bonds (distance) C4'-P energy: -54.975
bonds (distance) P-C4' energy: -49.073
flat angles C4'-P-C4' energy: -57.757
flat angles P-C4'-P energy: -39.088
tors. eta vs tors. theta energy: -88.869
Dist. restrs. and SS energy: 2.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1271.190371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.190371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.609291 (E_RNA)
where:
Base-Base interactions energy: -901.715
where: short stacking energy: -379.236
Base-Backbone interact. energy: -0.520
local terms energy: -369.374159
where:
bonds (distance) C4'-P energy: -61.972
bonds (distance) P-C4' energy: -68.701
flat angles C4'-P-C4' energy: -72.523
flat angles P-C4'-P energy: -52.912
tors. eta vs tors. theta energy: -113.266
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: 2
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -1240.110881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.110881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.706918 (E_RNA)
where:
Base-Base interactions energy: -881.545
where: short stacking energy: -363.701
Base-Backbone interact. energy: -2.148
local terms energy: -357.013725
where:
bonds (distance) C4'-P energy: -57.617
bonds (distance) P-C4' energy: -65.329
flat angles C4'-P-C4' energy: -75.677
flat angles P-C4'-P energy: -43.453
tors. eta vs tors. theta energy: -114.938
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: 6
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -1235.525635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.525635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.527852 (E_RNA)
where:
Base-Base interactions energy: -888.119
where: short stacking energy: -379.925
Base-Backbone interact. energy: -1.960
local terms energy: -346.449264
where:
bonds (distance) C4'-P energy: -60.483
bonds (distance) P-C4' energy: -63.265
flat angles C4'-P-C4' energy: -70.754
flat angles P-C4'-P energy: -47.287
tors. eta vs tors. theta energy: -104.659
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: 200
Temperature: 1.050000
Total energy: -1140.619372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.619372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.090675 (E_RNA)
where:
Base-Base interactions energy: -815.115
where: short stacking energy: -351.441
Base-Backbone interact. energy: -0.276
local terms energy: -328.699531
where:
bonds (distance) C4'-P energy: -56.849
bonds (distance) P-C4' energy: -51.915
flat angles C4'-P-C4' energy: -71.804
flat angles P-C4'-P energy: -51.517
tors. eta vs tors. theta energy: -96.614
Dist. restrs. and SS energy: 3.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -1195.044458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.044458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.557774 (E_RNA)
where:
Base-Base interactions energy: -881.092
where: short stacking energy: -358.445
Base-Backbone interact. energy: -3.982
local terms energy: -310.484460
where:
bonds (distance) C4'-P energy: -54.871
bonds (distance) P-C4' energy: -54.790
flat angles C4'-P-C4' energy: -67.250
flat angles P-C4'-P energy: -29.650
tors. eta vs tors. theta energy: -103.923
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: 5
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -1086.414926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.414926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.509550 (E_RNA)
where:
Base-Base interactions energy: -787.706
where: short stacking energy: -324.622
Base-Backbone interact. energy: -0.805
local terms energy: -298.999288
where:
bonds (distance) C4'-P energy: -51.960
bonds (distance) P-C4' energy: -58.820
flat angles C4'-P-C4' energy: -57.368
flat angles P-C4'-P energy: -37.142
tors. eta vs tors. theta energy: -93.709
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: 7, replica: 9
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -1104.744901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.744901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.483347 (E_RNA)
where:
Base-Base interactions energy: -801.885
where: short stacking energy: -335.934
Base-Backbone interact. energy: -1.805
local terms energy: -301.792520
where:
bonds (distance) C4'-P energy: -47.188
bonds (distance) P-C4' energy: -50.633
flat angles C4'-P-C4' energy: -59.345
flat angles P-C4'-P energy: -41.886
tors. eta vs tors. theta energy: -102.739
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: 8
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -1050.848807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.848807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.520744 (E_RNA)
where:
Base-Base interactions energy: -789.041
where: short stacking energy: -317.667
Base-Backbone interact. energy: -1.361
local terms energy: -266.118780
where:
bonds (distance) C4'-P energy: -42.585
bonds (distance) P-C4' energy: -39.519
flat angles C4'-P-C4' energy: -55.446
flat angles P-C4'-P energy: -34.768
tors. eta vs tors. theta energy: -93.801
Dist. restrs. and SS energy: 5.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -1033.552410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.552410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.107196 (E_RNA)
where:
Base-Base interactions energy: -767.613
where: short stacking energy: -323.588
Base-Backbone interact. energy: 0.933
local terms energy: -269.427557
where:
bonds (distance) C4'-P energy: -51.131
bonds (distance) P-C4' energy: -36.915
flat angles C4'-P-C4' energy: -63.023
flat angles P-C4'-P energy: -27.586
tors. eta vs tors. theta energy: -90.772
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -981.144390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.144390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.776781 (E_RNA)
where:
Base-Base interactions energy: -725.478
where: short stacking energy: -294.920
Base-Backbone interact. energy: 0.048
local terms energy: -262.346859
where:
bonds (distance) C4'-P energy: -33.851
bonds (distance) P-C4' energy: -50.103
flat angles C4'-P-C4' energy: -58.617
flat angles P-C4'-P energy: -41.321
tors. eta vs tors. theta energy: -78.454
Dist. restrs. and SS energy: 6.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -1256.254549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.254549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.300594 (E_RNA)
where:
Base-Base interactions energy: -908.128
where: short stacking energy: -387.177
Base-Backbone interact. energy: 0.257
local terms energy: -349.430068
where:
bonds (distance) C4'-P energy: -57.406
bonds (distance) P-C4' energy: -56.129
flat angles C4'-P-C4' energy: -75.058
flat angles P-C4'-P energy: -55.485
tors. eta vs tors. theta energy: -105.351
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -1253.591135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.591135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.173913 (E_RNA)
where:
Base-Base interactions energy: -899.038
where: short stacking energy: -385.258
Base-Backbone interact. energy: -0.779
local terms energy: -354.357207
where:
bonds (distance) C4'-P energy: -63.769
bonds (distance) P-C4' energy: -57.754
flat angles C4'-P-C4' energy: -77.302
flat angles P-C4'-P energy: -45.365
tors. eta vs tors. theta energy: -110.168
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: 3, replica: 2
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -1225.146659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.146659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.828270 (E_RNA)
where:
Base-Base interactions energy: -890.341
where: short stacking energy: -371.747
Base-Backbone interact. energy: -0.633
local terms energy: -334.853344
where:
bonds (distance) C4'-P energy: -38.346
bonds (distance) P-C4' energy: -67.260
flat angles C4'-P-C4' energy: -68.838
flat angles P-C4'-P energy: -49.536
tors. eta vs tors. theta energy: -110.872
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: 4, replica: 4
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -1199.786595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.786595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.280632 (E_RNA)
where:
Base-Base interactions energy: -874.774
where: short stacking energy: -348.476
Base-Backbone interact. energy: -1.187
local terms energy: -324.319383
where:
bonds (distance) C4'-P energy: -48.728
bonds (distance) P-C4' energy: -66.536
flat angles C4'-P-C4' energy: -58.341
flat angles P-C4'-P energy: -48.398
tors. eta vs tors. theta energy: -102.316
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -1132.629327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.629327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.762010 (E_RNA)
where:
Base-Base interactions energy: -812.975
where: short stacking energy: -362.726
Base-Backbone interact. energy: 0.170
local terms energy: -321.957250
where:
bonds (distance) C4'-P energy: -50.244
bonds (distance) P-C4' energy: -56.918
flat angles C4'-P-C4' energy: -70.798
flat angles P-C4'-P energy: -48.927
tors. eta vs tors. theta energy: -95.069
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -1106.390516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.390516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.633654 (E_RNA)
where:
Base-Base interactions energy: -806.245
where: short stacking energy: -330.969
Base-Backbone interact. energy: -0.835
local terms energy: -300.553862
where:
bonds (distance) C4'-P energy: -47.165
bonds (distance) P-C4' energy: -51.647
flat angles C4'-P-C4' energy: -67.968
flat angles P-C4'-P energy: -45.839
tors. eta vs tors. theta energy: -87.934
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -1086.162558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.162558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.563551 (E_RNA)
where:
Base-Base interactions energy: -791.978
where: short stacking energy: -328.054
Base-Backbone interact. energy: -0.453
local terms energy: -295.132472
where:
bonds (distance) C4'-P energy: -50.267
bonds (distance) P-C4' energy: -54.143
flat angles C4'-P-C4' energy: -60.007
flat angles P-C4'-P energy: -42.749
tors. eta vs tors. theta energy: -87.966
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: 8, replica: 8
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -1080.519039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.519039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.749715 (E_RNA)
where:
Base-Base interactions energy: -785.643
where: short stacking energy: -320.587
Base-Backbone interact. energy: -1.368
local terms energy: -295.738278
where:
bonds (distance) C4'-P energy: -49.131
bonds (distance) P-C4' energy: -53.461
flat angles C4'-P-C4' energy: -64.060
flat angles P-C4'-P energy: -37.882
tors. eta vs tors. theta energy: -91.204
Dist. restrs. and SS energy: 2.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -1051.844508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.844508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.503506 (E_RNA)
where:
Base-Base interactions energy: -762.449
where: short stacking energy: -306.276
Base-Backbone interact. energy: -2.605
local terms energy: -288.449881
where:
bonds (distance) C4'-P energy: -38.589
bonds (distance) P-C4' energy: -48.092
flat angles C4'-P-C4' energy: -68.800
flat angles P-C4'-P energy: -45.956
tors. eta vs tors. theta energy: -87.013
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: 1
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -996.238333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.238333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.868025 (E_RNA)
where:
Base-Base interactions energy: -718.164
where: short stacking energy: -306.161
Base-Backbone interact. energy: 0.102
local terms energy: -285.806679
where:
bonds (distance) C4'-P energy: -53.163
bonds (distance) P-C4' energy: -41.878
flat angles C4'-P-C4' energy: -62.754
flat angles P-C4'-P energy: -37.731
tors. eta vs tors. theta energy: -90.281
Dist. restrs. and SS energy: 7.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1271.425206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.425206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.465651 (E_RNA)
where:
Base-Base interactions energy: -908.932
where: short stacking energy: -389.969
Base-Backbone interact. energy: -0.711
local terms energy: -362.823523
where:
bonds (distance) C4'-P energy: -60.825
bonds (distance) P-C4' energy: -60.741
flat angles C4'-P-C4' energy: -78.423
flat angles P-C4'-P energy: -53.748
tors. eta vs tors. theta energy: -109.086
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: 2, replica: 3
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -1248.033595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.033595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.457806 (E_RNA)
where:
Base-Base interactions energy: -909.188
where: short stacking energy: -394.399
Base-Backbone interact. energy: -0.373
local terms energy: -338.896092
where:
bonds (distance) C4'-P energy: -45.705
bonds (distance) P-C4' energy: -57.975
flat angles C4'-P-C4' energy: -71.648
flat angles P-C4'-P energy: -53.278
tors. eta vs tors. theta energy: -110.290
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: 2
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -1227.769883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.769883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.478108 (E_RNA)
where:
Base-Base interactions energy: -886.909
where: short stacking energy: -372.347
Base-Backbone interact. energy: -1.397
local terms energy: -340.172258
where:
bonds (distance) C4'-P energy: -65.041
bonds (distance) P-C4' energy: -52.894
flat angles C4'-P-C4' energy: -71.479
flat angles P-C4'-P energy: -42.435
tors. eta vs tors. theta energy: -108.324
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: 4, replica: 4
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -1193.342447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.342447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.808177 (E_RNA)
where:
Base-Base interactions energy: -860.837
where: short stacking energy: -355.628
Base-Backbone interact. energy: -1.183
local terms energy: -331.787708
where:
bonds (distance) C4'-P energy: -64.045
bonds (distance) P-C4' energy: -48.538
flat angles C4'-P-C4' energy: -68.215
flat angles P-C4'-P energy: -43.791
tors. eta vs tors. theta energy: -107.199
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: 5, replica: 9
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -1132.132999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.132999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.667437 (E_RNA)
where:
Base-Base interactions energy: -819.464
where: short stacking energy: -343.875
Base-Backbone interact. energy: 2.155
local terms energy: -315.358769
where:
bonds (distance) C4'-P energy: -49.569
bonds (distance) P-C4' energy: -55.281
flat angles C4'-P-C4' energy: -74.394
flat angles P-C4'-P energy: -45.766
tors. eta vs tors. theta energy: -90.349
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: 6, replica: 7
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -1086.629600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.629600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.886814 (E_RNA)
where:
Base-Base interactions energy: -790.733
where: short stacking energy: -337.352
Base-Backbone interact. energy: 6.003
local terms energy: -306.156471
where:
bonds (distance) C4'-P energy: -60.058
bonds (distance) P-C4' energy: -51.097
flat angles C4'-P-C4' energy: -57.519
flat angles P-C4'-P energy: -46.788
tors. eta vs tors. theta energy: -90.694
Dist. restrs. and SS energy: 4.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -1087.579489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.579489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.829947 (E_RNA)
where:
Base-Base interactions energy: -785.292
where: short stacking energy: -324.486
Base-Backbone interact. energy: -0.652
local terms energy: -302.885818
where:
bonds (distance) C4'-P energy: -53.705
bonds (distance) P-C4' energy: -58.701
flat angles C4'-P-C4' energy: -62.082
flat angles P-C4'-P energy: -44.807
tors. eta vs tors. theta energy: -83.590
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: 5
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -1061.248035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.248035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.486415 (E_RNA)
where:
Base-Base interactions energy: -777.039
where: short stacking energy: -329.005
Base-Backbone interact. energy: 1.491
local terms energy: -286.939076
where:
bonds (distance) C4'-P energy: -45.421
bonds (distance) P-C4' energy: -42.951
flat angles C4'-P-C4' energy: -60.265
flat angles P-C4'-P energy: -46.851
tors. eta vs tors. theta energy: -91.452
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -1011.806791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.806791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.161266 (E_RNA)
where:
Base-Base interactions energy: -742.998
where: short stacking energy: -313.016
Base-Backbone interact. energy: -0.971
local terms energy: -271.191866
where:
bonds (distance) C4'-P energy: -39.707
bonds (distance) P-C4' energy: -53.434
flat angles C4'-P-C4' energy: -57.962
flat angles P-C4'-P energy: -33.904
tors. eta vs tors. theta energy: -86.185
Dist. restrs. and SS energy: 3.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -1017.509194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.509194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.210385 (E_RNA)
where:
Base-Base interactions energy: -749.352
where: short stacking energy: -301.240
Base-Backbone interact. energy: 0.304
local terms energy: -270.162299
where:
bonds (distance) C4'-P energy: -52.127
bonds (distance) P-C4' energy: -44.762
flat angles C4'-P-C4' energy: -64.254
flat angles P-C4'-P energy: -27.794
tors. eta vs tors. theta energy: -81.225
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1261.325985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.325985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.509717 (E_RNA)
where:
Base-Base interactions energy: -913.230
where: short stacking energy: -387.406
Base-Backbone interact. energy: -0.274
local terms energy: -348.006147
where:
bonds (distance) C4'-P energy: -52.436
bonds (distance) P-C4' energy: -58.561
flat angles C4'-P-C4' energy: -74.721
flat angles P-C4'-P energy: -51.495
tors. eta vs tors. theta energy: -110.794
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -1233.187005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.187005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.011289 (E_RNA)
where:
Base-Base interactions energy: -894.645
where: short stacking energy: -382.018
Base-Backbone interact. energy: -0.031
local terms energy: -339.334698
where:
bonds (distance) C4'-P energy: -52.713
bonds (distance) P-C4' energy: -52.924
flat angles C4'-P-C4' energy: -76.811
flat angles P-C4'-P energy: -50.615
tors. eta vs tors. theta energy: -106.272
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -1221.621082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.621082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.247691 (E_RNA)
where:
Base-Base interactions energy: -882.355
where: short stacking energy: -361.020
Base-Backbone interact. energy: -0.650
local terms energy: -339.243060
where:
bonds (distance) C4'-P energy: -55.483
bonds (distance) P-C4' energy: -56.920
flat angles C4'-P-C4' energy: -71.568
flat angles P-C4'-P energy: -52.235
tors. eta vs tors. theta energy: -103.039
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -1134.351122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.351122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.517365 (E_RNA)
where:
Base-Base interactions energy: -812.496
where: short stacking energy: -346.045
Base-Backbone interact. energy: -0.926
local terms energy: -322.095540
where:
bonds (distance) C4'-P energy: -58.146
bonds (distance) P-C4' energy: -61.222
flat angles C4'-P-C4' energy: -62.705
flat angles P-C4'-P energy: -49.586
tors. eta vs tors. theta energy: -90.436
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: 5, replica: 4
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -1177.689999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.689999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.416490 (E_RNA)
where:
Base-Base interactions energy: -849.585
where: short stacking energy: -343.881
Base-Backbone interact. energy: -1.161
local terms energy: -327.670323
where:
bonds (distance) C4'-P energy: -55.112
bonds (distance) P-C4' energy: -59.469
flat angles C4'-P-C4' energy: -61.505
flat angles P-C4'-P energy: -49.780
tors. eta vs tors. theta energy: -101.805
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: 6, replica: 7
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -1102.944890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.944890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.098264 (E_RNA)
where:
Base-Base interactions energy: -793.929
where: short stacking energy: -331.897
Base-Backbone interact. energy: 0.710
local terms energy: -314.878643
where:
bonds (distance) C4'-P energy: -53.275
bonds (distance) P-C4' energy: -44.873
flat angles C4'-P-C4' energy: -71.852
flat angles P-C4'-P energy: -51.335
tors. eta vs tors. theta energy: -93.544
Dist. restrs. and SS energy: 5.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -1092.999058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.999058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.995178 (E_RNA)
where:
Base-Base interactions energy: -804.332
where: short stacking energy: -339.610
Base-Backbone interact. energy: 0.087
local terms energy: -292.749945
where:
bonds (distance) C4'-P energy: -42.535
bonds (distance) P-C4' energy: -48.953
flat angles C4'-P-C4' energy: -62.195
flat angles P-C4'-P energy: -43.619
tors. eta vs tors. theta energy: -95.448
Dist. restrs. and SS energy: 3.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -1039.804896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.804896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.553653 (E_RNA)
where:
Base-Base interactions energy: -754.980
where: short stacking energy: -310.202
Base-Backbone interact. energy: -0.139
local terms energy: -286.434658
where:
bonds (distance) C4'-P energy: -49.653
bonds (distance) P-C4' energy: -57.037
flat angles C4'-P-C4' energy: -55.227
flat angles P-C4'-P energy: -33.497
tors. eta vs tors. theta energy: -91.021
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: 9, replica: 1
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -1002.022116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.022116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.863575 (E_RNA)
where:
Base-Base interactions energy: -743.138
where: short stacking energy: -295.884
Base-Backbone interact. energy: 1.777
local terms energy: -265.502954
where:
bonds (distance) C4'-P energy: -45.729
bonds (distance) P-C4' energy: -46.953
flat angles C4'-P-C4' energy: -60.774
flat angles P-C4'-P energy: -31.889
tors. eta vs tors. theta energy: -80.157
Dist. restrs. and SS energy: 4.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -1026.373128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.373128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.532295 (E_RNA)
where:
Base-Base interactions energy: -771.942
where: short stacking energy: -320.893
Base-Backbone interact. energy: 2.463
local terms energy: -259.053843
where:
bonds (distance) C4'-P energy: -45.892
bonds (distance) P-C4' energy: -37.043
flat angles C4'-P-C4' energy: -58.583
flat angles P-C4'-P energy: -31.169
tors. eta vs tors. theta energy: -86.367
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: 1, replica: 6
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1256.516800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.516800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.401646 (E_RNA)
where:
Base-Base interactions energy: -891.312
where: short stacking energy: -381.429
Base-Backbone interact. energy: 0.239
local terms energy: -366.328659
where:
bonds (distance) C4'-P energy: -63.070
bonds (distance) P-C4' energy: -61.291
flat angles C4'-P-C4' energy: -77.172
flat angles P-C4'-P energy: -54.182
tors. eta vs tors. theta energy: -110.614
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -1239.544805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.544805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.390455 (E_RNA)
where:
Base-Base interactions energy: -886.056
where: short stacking energy: -370.189
Base-Backbone interact. energy: -0.345
local terms energy: -353.989377
where:
bonds (distance) C4'-P energy: -58.498
bonds (distance) P-C4' energy: -64.776
flat angles C4'-P-C4' energy: -69.393
flat angles P-C4'-P energy: -53.110
tors. eta vs tors. theta energy: -108.212
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: 2
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -1208.194999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.194999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.839463 (E_RNA)
where:
Base-Base interactions energy: -872.800
where: short stacking energy: -374.641
Base-Backbone interact. energy: -1.537
local terms energy: -334.502407
where:
bonds (distance) C4'-P energy: -53.321
bonds (distance) P-C4' energy: -57.287
flat angles C4'-P-C4' energy: -66.455
flat angles P-C4'-P energy: -52.877
tors. eta vs tors. theta energy: -104.562
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -1149.869986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.869986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.457193 (E_RNA)
where:
Base-Base interactions energy: -833.239
where: short stacking energy: -340.270
Base-Backbone interact. energy: 0.715
local terms energy: -317.933104
where:
bonds (distance) C4'-P energy: -53.973
bonds (distance) P-C4' energy: -59.583
flat angles C4'-P-C4' energy: -59.371
flat angles P-C4'-P energy: -50.137
tors. eta vs tors. theta energy: -94.869
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: 4
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -1188.072432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.072432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.658099 (E_RNA)
where:
Base-Base interactions energy: -877.899
where: short stacking energy: -354.872
Base-Backbone interact. energy: 0.406
local terms energy: -312.165897
where:
bonds (distance) C4'-P energy: -52.425
bonds (distance) P-C4' energy: -46.256
flat angles C4'-P-C4' energy: -62.480
flat angles P-C4'-P energy: -45.324
tors. eta vs tors. theta energy: -105.681
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -1122.528324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.528324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.643773 (E_RNA)
where:
Base-Base interactions energy: -829.506
where: short stacking energy: -345.481
Base-Backbone interact. energy: -0.495
local terms energy: -293.643104
where:
bonds (distance) C4'-P energy: -43.142
bonds (distance) P-C4' energy: -51.542
flat angles C4'-P-C4' energy: -61.718
flat angles P-C4'-P energy: -43.010
tors. eta vs tors. theta energy: -94.230
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: 7, replica: 5
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -1089.118213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.118213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.944273 (E_RNA)
where:
Base-Base interactions energy: -802.067
where: short stacking energy: -335.396
Base-Backbone interact. energy: 2.643
local terms energy: -290.520181
where:
bonds (distance) C4'-P energy: -44.984
bonds (distance) P-C4' energy: -45.868
flat angles C4'-P-C4' energy: -56.279
flat angles P-C4'-P energy: -45.666
tors. eta vs tors. theta energy: -97.724
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: 8, replica: 8
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -1069.758442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.758442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.907919 (E_RNA)
where:
Base-Base interactions energy: -786.235
where: short stacking energy: -314.363
Base-Backbone interact. energy: 2.019
local terms energy: -287.692682
where:
bonds (distance) C4'-P energy: -56.897
bonds (distance) P-C4' energy: -51.448
flat angles C4'-P-C4' energy: -56.999
flat angles P-C4'-P energy: -37.605
tors. eta vs tors. theta energy: -84.744
Dist. restrs. and SS energy: 2.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -1040.854731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.854731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.871253 (E_RNA)
where:
Base-Base interactions energy: -752.541
where: short stacking energy: -313.075
Base-Backbone interact. energy: 1.790
local terms energy: -292.119836
where:
bonds (distance) C4'-P energy: -44.816
bonds (distance) P-C4' energy: -58.390
flat angles C4'-P-C4' energy: -62.681
flat angles P-C4'-P energy: -33.143
tors. eta vs tors. theta energy: -93.090
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: 10, replica: 1
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -990.870899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.870899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.165577 (E_RNA)
where:
Base-Base interactions energy: -723.361
where: short stacking energy: -302.173
Base-Backbone interact. energy: -0.776
local terms energy: -270.028685
where:
bonds (distance) C4'-P energy: -30.079
bonds (distance) P-C4' energy: -51.384
flat angles C4'-P-C4' energy: -66.844
flat angles P-C4'-P energy: -43.447
tors. eta vs tors. theta energy: -78.275
Dist. restrs. and SS energy: 3.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1247.604118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.604118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.389113 (E_RNA)
where:
Base-Base interactions energy: -899.357
where: short stacking energy: -384.296
Base-Backbone interact. energy: -0.703
local terms energy: -348.328852
where:
bonds (distance) C4'-P energy: -58.624
bonds (distance) P-C4' energy: -58.787
flat angles C4'-P-C4' energy: -75.809
flat angles P-C4'-P energy: -48.889
tors. eta vs tors. theta energy: -106.219
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: 3
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -1230.986783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.986783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.462881 (E_RNA)
where:
Base-Base interactions energy: -889.505
where: short stacking energy: -378.244
Base-Backbone interact. energy: -0.291
local terms energy: -341.666905
where:
bonds (distance) C4'-P energy: -62.356
bonds (distance) P-C4' energy: -50.980
flat angles C4'-P-C4' energy: -72.381
flat angles P-C4'-P energy: -52.248
tors. eta vs tors. theta energy: -103.702
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -1199.152192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.152192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.022299 (E_RNA)
where:
Base-Base interactions energy: -862.486
where: short stacking energy: -382.881
Base-Backbone interact. energy: -0.870
local terms energy: -336.666304
where:
bonds (distance) C4'-P energy: -53.873
bonds (distance) P-C4' energy: -54.419
flat angles C4'-P-C4' energy: -71.805
flat angles P-C4'-P energy: -47.644
tors. eta vs tors. theta energy: -108.924
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: 4, replica: 4
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -1206.813118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.813118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.130648 (E_RNA)
where:
Base-Base interactions energy: -868.386
where: short stacking energy: -350.263
Base-Backbone interact. energy: -0.656
local terms energy: -338.088931
where:
bonds (distance) C4'-P energy: -62.008
bonds (distance) P-C4' energy: -59.487
flat angles C4'-P-C4' energy: -75.951
flat angles P-C4'-P energy: -37.411
tors. eta vs tors. theta energy: -103.231
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: 9
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -1157.701267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.701267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.485218 (E_RNA)
where:
Base-Base interactions energy: -831.703
where: short stacking energy: -356.384
Base-Backbone interact. energy: 0.344
local terms energy: -327.126298
where:
bonds (distance) C4'-P energy: -62.581
bonds (distance) P-C4' energy: -61.119
flat angles C4'-P-C4' energy: -62.360
flat angles P-C4'-P energy: -40.523
tors. eta vs tors. theta energy: -100.543
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: 6, replica: 7
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -1130.166192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.166192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.548352 (E_RNA)
where:
Base-Base interactions energy: -808.509
where: short stacking energy: -331.307
Base-Backbone interact. energy: 1.852
local terms energy: -324.891332
where:
bonds (distance) C4'-P energy: -58.452
bonds (distance) P-C4' energy: -57.113
flat angles C4'-P-C4' energy: -63.919
flat angles P-C4'-P energy: -45.983
tors. eta vs tors. theta energy: -99.424
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: 5
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -1070.781398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.781398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.275919 (E_RNA)
where:
Base-Base interactions energy: -766.575
where: short stacking energy: -328.371
Base-Backbone interact. energy: 1.286
local terms energy: -308.986883
where:
bonds (distance) C4'-P energy: -51.313
bonds (distance) P-C4' energy: -58.757
flat angles C4'-P-C4' energy: -63.495
flat angles P-C4'-P energy: -40.814
tors. eta vs tors. theta energy: -94.608
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: 8, replica: 10
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -1073.554282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.554282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.576234 (E_RNA)
where:
Base-Base interactions energy: -801.786
where: short stacking energy: -333.669
Base-Backbone interact. energy: -1.128
local terms energy: -271.661891
where:
bonds (distance) C4'-P energy: -38.386
bonds (distance) P-C4' energy: -41.767
flat angles C4'-P-C4' energy: -62.197
flat angles P-C4'-P energy: -36.437
tors. eta vs tors. theta energy: -92.875
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -1027.904370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.904370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.921441 (E_RNA)
where:
Base-Base interactions energy: -743.191
where: short stacking energy: -293.405
Base-Backbone interact. energy: 1.396
local terms energy: -288.127099
where:
bonds (distance) C4'-P energy: -34.240
bonds (distance) P-C4' energy: -64.629
flat angles C4'-P-C4' energy: -60.522
flat angles P-C4'-P energy: -45.926
tors. eta vs tors. theta energy: -82.811
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: 10, replica: 1
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -985.199750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.199750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.736479 (E_RNA)
where:
Base-Base interactions energy: -714.486
where: short stacking energy: -297.622
Base-Backbone interact. energy: -1.257
local terms energy: -275.993122
where:
bonds (distance) C4'-P energy: -56.060
bonds (distance) P-C4' energy: -39.663
flat angles C4'-P-C4' energy: -59.336
flat angles P-C4'-P energy: -41.176
tors. eta vs tors. theta energy: -79.758
Dist. restrs. and SS energy: 6.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1279.612948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.612948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.867744 (E_RNA)
where:
Base-Base interactions energy: -920.766
where: short stacking energy: -402.800
Base-Backbone interact. energy: -0.301
local terms energy: -359.800771
where:
bonds (distance) C4'-P energy: -51.833
bonds (distance) P-C4' energy: -63.537
flat angles C4'-P-C4' energy: -79.357
flat angles P-C4'-P energy: -55.835
tors. eta vs tors. theta energy: -109.238
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: 2, replica: 3
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -1235.984544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.984544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.186358 (E_RNA)
where:
Base-Base interactions energy: -875.036
where: short stacking energy: -376.853
Base-Backbone interact. energy: -1.938
local terms energy: -360.212767
where:
bonds (distance) C4'-P energy: -65.517
bonds (distance) P-C4' energy: -68.314
flat angles C4'-P-C4' energy: -70.733
flat angles P-C4'-P energy: -45.286
tors. eta vs tors. theta energy: -110.363
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -1237.268665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.268665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.233202 (E_RNA)
where:
Base-Base interactions energy: -880.068
where: short stacking energy: -357.041
Base-Backbone interact. energy: -0.284
local terms energy: -357.880857
where:
bonds (distance) C4'-P energy: -55.326
bonds (distance) P-C4' energy: -64.953
flat angles C4'-P-C4' energy: -78.502
flat angles P-C4'-P energy: -49.344
tors. eta vs tors. theta energy: -109.756
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: 4, replica: 2
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -1212.967242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.967242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.654514 (E_RNA)
where:
Base-Base interactions energy: -873.938
where: short stacking energy: -378.121
Base-Backbone interact. energy: -0.724
local terms energy: -338.992491
where:
bonds (distance) C4'-P energy: -56.879
bonds (distance) P-C4' energy: -47.997
flat angles C4'-P-C4' energy: -71.362
flat angles P-C4'-P energy: -52.131
tors. eta vs tors. theta energy: -110.624
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: 7
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -1137.396097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.396097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.858962 (E_RNA)
where:
Base-Base interactions energy: -808.913
where: short stacking energy: -352.384
Base-Backbone interact. energy: 2.725
local terms energy: -333.671199
where:
bonds (distance) C4'-P energy: -54.973
bonds (distance) P-C4' energy: -65.103
flat angles C4'-P-C4' energy: -65.815
flat angles P-C4'-P energy: -45.740
tors. eta vs tors. theta energy: -102.040
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -1123.049112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.049112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.368936 (E_RNA)
where:
Base-Base interactions energy: -805.024
where: short stacking energy: -347.159
Base-Backbone interact. energy: 1.498
local terms energy: -321.843186
where:
bonds (distance) C4'-P energy: -52.041
bonds (distance) P-C4' energy: -56.134
flat angles C4'-P-C4' energy: -69.471
flat angles P-C4'-P energy: -39.128
tors. eta vs tors. theta energy: -105.069
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -1076.347445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.347445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.878255 (E_RNA)
where:
Base-Base interactions energy: -788.154
where: short stacking energy: -320.336
Base-Backbone interact. energy: 5.486
local terms energy: -296.209843
where:
bonds (distance) C4'-P energy: -51.342
bonds (distance) P-C4' energy: -49.350
flat angles C4'-P-C4' energy: -66.722
flat angles P-C4'-P energy: -36.845
tors. eta vs tors. theta energy: -91.951
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: 8, replica: 5
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -1028.511249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.511249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.153084 (E_RNA)
where:
Base-Base interactions energy: -731.053
where: short stacking energy: -301.776
Base-Backbone interact. energy: -1.265
local terms energy: -297.835563
where:
bonds (distance) C4'-P energy: -51.276
bonds (distance) P-C4' energy: -57.115
flat angles C4'-P-C4' energy: -58.610
flat angles P-C4'-P energy: -46.387
tors. eta vs tors. theta energy: -84.447
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -1051.959644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.959644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.709270 (E_RNA)
where:
Base-Base interactions energy: -786.046
where: short stacking energy: -310.045
Base-Backbone interact. energy: 1.403
local terms energy: -268.065603
where:
bonds (distance) C4'-P energy: -37.078
bonds (distance) P-C4' energy: -41.038
flat angles C4'-P-C4' energy: -65.295
flat angles P-C4'-P energy: -41.461
tors. eta vs tors. theta energy: -83.193
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: 10, replica: 1
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -981.306117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.306117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.800232 (E_RNA)
where:
Base-Base interactions energy: -720.546
where: short stacking energy: -293.508
Base-Backbone interact. energy: 1.045
local terms energy: -264.299257
where:
bonds (distance) C4'-P energy: -46.119
bonds (distance) P-C4' energy: -51.297
flat angles C4'-P-C4' energy: -53.191
flat angles P-C4'-P energy: -35.260
tors. eta vs tors. theta energy: -78.433
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1276.794387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.794387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.511764 (E_RNA)
where:
Base-Base interactions energy: -920.866
where: short stacking energy: -388.954
Base-Backbone interact. energy: -0.562
local terms energy: -356.084175
where:
bonds (distance) C4'-P energy: -63.827
bonds (distance) P-C4' energy: -61.554
flat angles C4'-P-C4' energy: -74.226
flat angles P-C4'-P energy: -48.209
tors. eta vs tors. theta energy: -108.269
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: 4
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1239.853330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.853330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.652611 (E_RNA)
where:
Base-Base interactions energy: -888.337
where: short stacking energy: -374.823
Base-Backbone interact. energy: -0.938
local terms energy: -351.378329
where:
bonds (distance) C4'-P energy: -56.768
bonds (distance) P-C4' energy: -74.735
flat angles C4'-P-C4' energy: -66.841
flat angles P-C4'-P energy: -45.969
tors. eta vs tors. theta energy: -107.066
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: 3
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -1218.233422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.233422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.156138 (E_RNA)
where:
Base-Base interactions energy: -862.542
where: short stacking energy: -381.226
Base-Backbone interact. energy: -0.336
local terms energy: -356.277709
where:
bonds (distance) C4'-P energy: -52.862
bonds (distance) P-C4' energy: -70.162
flat angles C4'-P-C4' energy: -70.800
flat angles P-C4'-P energy: -49.492
tors. eta vs tors. theta energy: -112.962
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -1185.102150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.102150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.192086 (E_RNA)
where:
Base-Base interactions energy: -846.439
where: short stacking energy: -364.797
Base-Backbone interact. energy: -0.940
local terms energy: -338.812981
where:
bonds (distance) C4'-P energy: -59.809
bonds (distance) P-C4' energy: -45.155
flat angles C4'-P-C4' energy: -72.198
flat angles P-C4'-P energy: -52.475
tors. eta vs tors. theta energy: -109.176
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: 5, replica: 7
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -1122.643783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.643783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.546729 (E_RNA)
where:
Base-Base interactions energy: -802.501
where: short stacking energy: -343.527
Base-Backbone interact. energy: 0.691
local terms energy: -321.737139
where:
bonds (distance) C4'-P energy: -66.240
bonds (distance) P-C4' energy: -48.019
flat angles C4'-P-C4' energy: -67.176
flat angles P-C4'-P energy: -47.340
tors. eta vs tors. theta energy: -92.963
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -1105.881347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.881347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.684724 (E_RNA)
where:
Base-Base interactions energy: -807.894
where: short stacking energy: -343.907
Base-Backbone interact. energy: 0.210
local terms energy: -300.001384
where:
bonds (distance) C4'-P energy: -61.103
bonds (distance) P-C4' energy: -49.650
flat angles C4'-P-C4' energy: -63.475
flat angles P-C4'-P energy: -30.753
tors. eta vs tors. theta energy: -95.020
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -1108.375114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.375114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.337856 (E_RNA)
where:
Base-Base interactions energy: -803.355
where: short stacking energy: -329.289
Base-Backbone interact. energy: -1.434
local terms energy: -304.549090
where:
bonds (distance) C4'-P energy: -46.860
bonds (distance) P-C4' energy: -50.903
flat angles C4'-P-C4' energy: -61.006
flat angles P-C4'-P energy: -48.913
tors. eta vs tors. theta energy: -96.868
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -1046.371689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.371689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.538091 (E_RNA)
where:
Base-Base interactions energy: -757.032
where: short stacking energy: -310.439
Base-Backbone interact. energy: -1.230
local terms energy: -290.275608
where:
bonds (distance) C4'-P energy: -47.400
bonds (distance) P-C4' energy: -57.345
flat angles C4'-P-C4' energy: -66.471
flat angles P-C4'-P energy: -40.127
tors. eta vs tors. theta energy: -78.931
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -1013.129303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.129303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.849135 (E_RNA)
where:
Base-Base interactions energy: -744.698
where: short stacking energy: -307.980
Base-Backbone interact. energy: 1.752
local terms energy: -280.902961
where:
bonds (distance) C4'-P energy: -37.009
bonds (distance) P-C4' energy: -48.811
flat angles C4'-P-C4' energy: -58.067
flat angles P-C4'-P energy: -46.216
tors. eta vs tors. theta energy: -90.801
Dist. restrs. and SS energy: 10.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -964.702253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.702253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.265558 (E_RNA)
where:
Base-Base interactions energy: -703.856
where: short stacking energy: -289.577
Base-Backbone interact. energy: -0.717
local terms energy: -270.692264
where:
bonds (distance) C4'-P energy: -51.191
bonds (distance) P-C4' energy: -46.926
flat angles C4'-P-C4' energy: -57.433
flat angles P-C4'-P energy: -35.128
tors. eta vs tors. theta energy: -80.014
Dist. restrs. and SS energy: 10.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1256.373515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.373515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.772389 (E_RNA)
where:
Base-Base interactions energy: -901.009
where: short stacking energy: -379.873
Base-Backbone interact. energy: -0.296
local terms energy: -355.467036
where:
bonds (distance) C4'-P energy: -59.787
bonds (distance) P-C4' energy: -59.274
flat angles C4'-P-C4' energy: -75.598
flat angles P-C4'-P energy: -54.435
tors. eta vs tors. theta energy: -106.373
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: 4
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -1247.180743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.180743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.815149 (E_RNA)
where:
Base-Base interactions energy: -899.190
where: short stacking energy: -370.783
Base-Backbone interact. energy: -1.504
local terms energy: -347.120811
where:
bonds (distance) C4'-P energy: -65.081
bonds (distance) P-C4' energy: -62.014
flat angles C4'-P-C4' energy: -68.071
flat angles P-C4'-P energy: -47.673
tors. eta vs tors. theta energy: -104.282
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -1218.702846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.702846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.278235 (E_RNA)
where:
Base-Base interactions energy: -879.092
where: short stacking energy: -372.667
Base-Backbone interact. energy: -0.398
local terms energy: -339.788407
where:
bonds (distance) C4'-P energy: -57.120
bonds (distance) P-C4' energy: -59.445
flat angles C4'-P-C4' energy: -72.320
flat angles P-C4'-P energy: -45.745
tors. eta vs tors. theta energy: -105.159
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: 2
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -1189.061324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.061324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.450084 (E_RNA)
where:
Base-Base interactions energy: -869.246
where: short stacking energy: -363.295
Base-Backbone interact. energy: -0.743
local terms energy: -319.460614
where:
bonds (distance) C4'-P energy: -46.620
bonds (distance) P-C4' energy: -56.372
flat angles C4'-P-C4' energy: -62.898
flat angles P-C4'-P energy: -47.091
tors. eta vs tors. theta energy: -106.479
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: 5, replica: 9
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -1124.164690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.164690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.713833 (E_RNA)
where:
Base-Base interactions energy: -813.268
where: short stacking energy: -341.412
Base-Backbone interact. energy: 4.738
local terms energy: -316.184650
where:
bonds (distance) C4'-P energy: -57.464
bonds (distance) P-C4' energy: -51.409
flat angles C4'-P-C4' energy: -67.172
flat angles P-C4'-P energy: -42.903
tors. eta vs tors. theta energy: -97.236
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -1096.296957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.296957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.593608 (E_RNA)
where:
Base-Base interactions energy: -817.772
where: short stacking energy: -330.124
Base-Backbone interact. energy: 0.411
local terms energy: -280.232244
where:
bonds (distance) C4'-P energy: -48.968
bonds (distance) P-C4' energy: -40.662
flat angles C4'-P-C4' energy: -61.982
flat angles P-C4'-P energy: -47.668
tors. eta vs tors. theta energy: -80.952
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -1094.581080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.581080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.941846 (E_RNA)
where:
Base-Base interactions energy: -788.030
where: short stacking energy: -331.399
Base-Backbone interact. energy: 0.277
local terms energy: -308.189234
where:
bonds (distance) C4'-P energy: -57.518
bonds (distance) P-C4' energy: -44.216
flat angles C4'-P-C4' energy: -63.452
flat angles P-C4'-P energy: -39.382
tors. eta vs tors. theta energy: -103.620
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: 8, replica: 10
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -1082.197170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.197170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.890425 (E_RNA)
where:
Base-Base interactions energy: -796.202
where: short stacking energy: -334.705
Base-Backbone interact. energy: -0.221
local terms energy: -291.467034
where:
bonds (distance) C4'-P energy: -54.040
bonds (distance) P-C4' energy: -48.867
flat angles C4'-P-C4' energy: -56.390
flat angles P-C4'-P energy: -37.868
tors. eta vs tors. theta energy: -94.301
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: 9, replica: 5
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -1031.646087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.646087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.421634 (E_RNA)
where:
Base-Base interactions energy: -741.923
where: short stacking energy: -310.744
Base-Backbone interact. energy: 3.190
local terms energy: -298.688772
where:
bonds (distance) C4'-P energy: -55.749
bonds (distance) P-C4' energy: -46.842
flat angles C4'-P-C4' energy: -59.618
flat angles P-C4'-P energy: -47.671
tors. eta vs tors. theta energy: -88.808
Dist. restrs. and SS energy: 5.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -985.369518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.369518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.188796 (E_RNA)
where:
Base-Base interactions energy: -704.870
where: short stacking energy: -278.452
Base-Backbone interact. energy: -0.217
local terms energy: -283.101847
where:
bonds (distance) C4'-P energy: -42.437
bonds (distance) P-C4' energy: -56.687
flat angles C4'-P-C4' energy: -53.727
flat angles P-C4'-P energy: -46.876
tors. eta vs tors. theta energy: -83.375
Dist. restrs. and SS energy: 2.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1261.721088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.721088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.334353 (E_RNA)
where:
Base-Base interactions energy: -900.131
where: short stacking energy: -386.985
Base-Backbone interact. energy: -0.205
local terms energy: -361.998268
where:
bonds (distance) C4'-P energy: -71.082
bonds (distance) P-C4' energy: -56.467
flat angles C4'-P-C4' energy: -76.140
flat angles P-C4'-P energy: -48.735
tors. eta vs tors. theta energy: -109.574
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -1244.925448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.925448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.225597 (E_RNA)
where:
Base-Base interactions energy: -901.034
where: short stacking energy: -373.885
Base-Backbone interact. energy: -1.395
local terms energy: -342.796726
where:
bonds (distance) C4'-P energy: -53.977
bonds (distance) P-C4' energy: -57.042
flat angles C4'-P-C4' energy: -71.452
flat angles P-C4'-P energy: -54.328
tors. eta vs tors. theta energy: -105.998
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -1195.481033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.481033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.046275 (E_RNA)
where:
Base-Base interactions energy: -864.121
where: short stacking energy: -360.738
Base-Backbone interact. energy: 1.559
local terms energy: -333.483698
where:
bonds (distance) C4'-P energy: -52.977
bonds (distance) P-C4' energy: -56.632
flat angles C4'-P-C4' energy: -74.727
flat angles P-C4'-P energy: -39.661
tors. eta vs tors. theta energy: -109.486
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -1198.392921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.392921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.609172 (E_RNA)
where:
Base-Base interactions energy: -857.586
where: short stacking energy: -370.735
Base-Backbone interact. energy: -0.116
local terms energy: -341.907278
where:
bonds (distance) C4'-P energy: -53.983
bonds (distance) P-C4' energy: -54.903
flat angles C4'-P-C4' energy: -71.411
flat angles P-C4'-P energy: -49.822
tors. eta vs tors. theta energy: -111.787
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: 5, replica: 9
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -1123.836975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.836975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.444436 (E_RNA)
where:
Base-Base interactions energy: -820.788
where: short stacking energy: -351.049
Base-Backbone interact. energy: 4.744
local terms energy: -308.400288
where:
bonds (distance) C4'-P energy: -47.478
bonds (distance) P-C4' energy: -43.442
flat angles C4'-P-C4' energy: -67.699
flat angles P-C4'-P energy: -51.581
tors. eta vs tors. theta energy: -98.202
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -1125.993187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.993187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.915160 (E_RNA)
where:
Base-Base interactions energy: -825.543
where: short stacking energy: -351.006
Base-Backbone interact. energy: 0.146
local terms energy: -301.517871
where:
bonds (distance) C4'-P energy: -57.444
bonds (distance) P-C4' energy: -39.861
flat angles C4'-P-C4' energy: -62.613
flat angles P-C4'-P energy: -50.182
tors. eta vs tors. theta energy: -91.418
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: 7, replica: 7
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -1067.314342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.314342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.457986 (E_RNA)
where:
Base-Base interactions energy: -776.162
where: short stacking energy: -328.019
Base-Backbone interact. energy: -0.439
local terms energy: -293.856961
where:
bonds (distance) C4'-P energy: -41.177
bonds (distance) P-C4' energy: -49.797
flat angles C4'-P-C4' energy: -67.393
flat angles P-C4'-P energy: -45.230
tors. eta vs tors. theta energy: -90.261
Dist. restrs. and SS energy: 3.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -1065.542634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.542634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.524834 (E_RNA)
where:
Base-Base interactions energy: -754.898
where: short stacking energy: -313.291
Base-Backbone interact. energy: -0.608
local terms energy: -313.018808
where:
bonds (distance) C4'-P energy: -55.106
bonds (distance) P-C4' energy: -48.398
flat angles C4'-P-C4' energy: -67.620
flat angles P-C4'-P energy: -48.061
tors. eta vs tors. theta energy: -93.835
Dist. restrs. and SS energy: 2.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -1057.915738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.915738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.516592 (E_RNA)
where:
Base-Base interactions energy: -766.094
where: short stacking energy: -333.311
Base-Backbone interact. energy: -1.994
local terms energy: -292.429035
where:
bonds (distance) C4'-P energy: -47.394
bonds (distance) P-C4' energy: -55.174
flat angles C4'-P-C4' energy: -67.596
flat angles P-C4'-P energy: -34.437
tors. eta vs tors. theta energy: -87.828
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -975.810321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.810321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.806071 (E_RNA)
where:
Base-Base interactions energy: -712.921
where: short stacking energy: -297.525
Base-Backbone interact. energy: -0.438
local terms energy: -267.446223
where:
bonds (distance) C4'-P energy: -38.031
bonds (distance) P-C4' energy: -50.711
flat angles C4'-P-C4' energy: -61.558
flat angles P-C4'-P energy: -29.141
tors. eta vs tors. theta energy: -88.005
Dist. restrs. and SS energy: 4.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1267.941324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.941324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.391429 (E_RNA)
where:
Base-Base interactions energy: -918.838
where: short stacking energy: -376.129
Base-Backbone interact. energy: -1.093
local terms energy: -348.460192
where:
bonds (distance) C4'-P energy: -67.762
bonds (distance) P-C4' energy: -53.720
flat angles C4'-P-C4' energy: -72.651
flat angles P-C4'-P energy: -47.092
tors. eta vs tors. theta energy: -107.235
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -1231.679202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.679202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.867731 (E_RNA)
where:
Base-Base interactions energy: -862.505
where: short stacking energy: -367.780
Base-Backbone interact. energy: -0.015
local terms energy: -371.347545
where:
bonds (distance) C4'-P energy: -67.158
bonds (distance) P-C4' energy: -63.310
flat angles C4'-P-C4' energy: -74.520
flat angles P-C4'-P energy: -54.181
tors. eta vs tors. theta energy: -112.177
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -1227.183124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.183124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.715646 (E_RNA)
where:
Base-Base interactions energy: -872.537
where: short stacking energy: -374.083
Base-Backbone interact. energy: -0.216
local terms energy: -354.963213
where:
bonds (distance) C4'-P energy: -59.009
bonds (distance) P-C4' energy: -63.000
flat angles C4'-P-C4' energy: -69.604
flat angles P-C4'-P energy: -57.975
tors. eta vs tors. theta energy: -105.376
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: 3
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -1171.853625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.853625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.312774 (E_RNA)
where:
Base-Base interactions energy: -842.076
where: short stacking energy: -348.670
Base-Backbone interact. energy: -0.974
local terms energy: -330.262828
where:
bonds (distance) C4'-P energy: -54.425
bonds (distance) P-C4' energy: -56.338
flat angles C4'-P-C4' energy: -71.185
flat angles P-C4'-P energy: -48.145
tors. eta vs tors. theta energy: -100.170
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: 9
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -1150.048068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.048068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.969888 (E_RNA)
where:
Base-Base interactions energy: -829.361
where: short stacking energy: -350.398
Base-Backbone interact. energy: -1.035
local terms energy: -320.573949
where:
bonds (distance) C4'-P energy: -57.450
bonds (distance) P-C4' energy: -54.646
flat angles C4'-P-C4' energy: -63.103
flat angles P-C4'-P energy: -48.059
tors. eta vs tors. theta energy: -97.316
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -1118.301394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.301394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.838906 (E_RNA)
where:
Base-Base interactions energy: -798.258
where: short stacking energy: -329.709
Base-Backbone interact. energy: 0.059
local terms energy: -321.640511
where:
bonds (distance) C4'-P energy: -42.389
bonds (distance) P-C4' energy: -62.955
flat angles C4'-P-C4' energy: -66.281
flat angles P-C4'-P energy: -50.495
tors. eta vs tors. theta energy: -99.521
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: 5
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -1086.536808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.536808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.109549 (E_RNA)
where:
Base-Base interactions energy: -789.030
where: short stacking energy: -318.282
Base-Backbone interact. energy: 1.103
local terms energy: -300.182607
where:
bonds (distance) C4'-P energy: -48.418
bonds (distance) P-C4' energy: -46.494
flat angles C4'-P-C4' energy: -67.347
flat angles P-C4'-P energy: -42.734
tors. eta vs tors. theta energy: -95.189
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: 8, replica: 7
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -1048.467317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.467317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.194349 (E_RNA)
where:
Base-Base interactions energy: -764.975
where: short stacking energy: -314.145
Base-Backbone interact. energy: 0.755
local terms energy: -285.974234
where:
bonds (distance) C4'-P energy: -47.707
bonds (distance) P-C4' energy: -45.014
flat angles C4'-P-C4' energy: -63.626
flat angles P-C4'-P energy: -43.740
tors. eta vs tors. theta energy: -85.887
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: 9, replica: 10
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -1026.960944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.960944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.747204 (E_RNA)
where:
Base-Base interactions energy: -753.471
where: short stacking energy: -317.481
Base-Backbone interact. energy: 1.262
local terms energy: -283.538883
where:
bonds (distance) C4'-P energy: -40.280
bonds (distance) P-C4' energy: -45.622
flat angles C4'-P-C4' energy: -66.049
flat angles P-C4'-P energy: -39.047
tors. eta vs tors. theta energy: -92.540
Dist. restrs. and SS energy: 8.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -952.587695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.587695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.552382 (E_RNA)
where:
Base-Base interactions energy: -669.150
where: short stacking energy: -271.989
Base-Backbone interact. energy: 1.490
local terms energy: -294.892467
where:
bonds (distance) C4'-P energy: -55.814
bonds (distance) P-C4' energy: -59.201
flat angles C4'-P-C4' energy: -61.747
flat angles P-C4'-P energy: -40.434
tors. eta vs tors. theta energy: -77.696
Dist. restrs. and SS energy: 9.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1268.728216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.728216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.308330 (E_RNA)
where:
Base-Base interactions energy: -917.301
where: short stacking energy: -373.968
Base-Backbone interact. energy: -2.339
local terms energy: -349.667985
where:
bonds (distance) C4'-P energy: -60.179
bonds (distance) P-C4' energy: -64.196
flat angles C4'-P-C4' energy: -67.352
flat angles P-C4'-P energy: -48.533
tors. eta vs tors. theta energy: -109.408
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: 6
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -1239.122466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.122466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.183646 (E_RNA)
where:
Base-Base interactions energy: -880.338
where: short stacking energy: -382.867
Base-Backbone interact. energy: -0.219
local terms energy: -359.626072
where:
bonds (distance) C4'-P energy: -61.871
bonds (distance) P-C4' energy: -62.401
flat angles C4'-P-C4' energy: -74.376
flat angles P-C4'-P energy: -50.270
tors. eta vs tors. theta energy: -110.708
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -1206.347846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.347846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.334381 (E_RNA)
where:
Base-Base interactions energy: -873.027
where: short stacking energy: -371.030
Base-Backbone interact. energy: -1.006
local terms energy: -333.301230
where:
bonds (distance) C4'-P energy: -60.060
bonds (distance) P-C4' energy: -63.028
flat angles C4'-P-C4' energy: -69.113
flat angles P-C4'-P energy: -41.129
tors. eta vs tors. theta energy: -99.971
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -1184.361333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.361333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.336246 (E_RNA)
where:
Base-Base interactions energy: -850.873
where: short stacking energy: -365.965
Base-Backbone interact. energy: -1.193
local terms energy: -333.269951
where:
bonds (distance) C4'-P energy: -55.189
bonds (distance) P-C4' energy: -58.400
flat angles C4'-P-C4' energy: -67.264
flat angles P-C4'-P energy: -43.919
tors. eta vs tors. theta energy: -108.498
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -1134.886355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.886355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.107250 (E_RNA)
where:
Base-Base interactions energy: -809.305
where: short stacking energy: -318.700
Base-Backbone interact. energy: -1.057
local terms energy: -325.745451
where:
bonds (distance) C4'-P energy: -53.073
bonds (distance) P-C4' energy: -61.700
flat angles C4'-P-C4' energy: -57.192
flat angles P-C4'-P energy: -50.643
tors. eta vs tors. theta energy: -103.137
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -1139.565321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.565321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.965011 (E_RNA)
where:
Base-Base interactions energy: -832.784
where: short stacking energy: -349.375
Base-Backbone interact. energy: 2.025
local terms energy: -310.205819
where:
bonds (distance) C4'-P energy: -49.280
bonds (distance) P-C4' energy: -50.703
flat angles C4'-P-C4' energy: -65.037
flat angles P-C4'-P energy: -38.857
tors. eta vs tors. theta energy: -106.329
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: 5
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -1071.836461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.836461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.648299 (E_RNA)
where:
Base-Base interactions energy: -770.146
where: short stacking energy: -306.935
Base-Backbone interact. energy: 1.092
local terms energy: -303.593792
where:
bonds (distance) C4'-P energy: -49.789
bonds (distance) P-C4' energy: -60.963
flat angles C4'-P-C4' energy: -65.121
flat angles P-C4'-P energy: -39.523
tors. eta vs tors. theta energy: -88.198
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -1033.560989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.560989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.766037 (E_RNA)
where:
Base-Base interactions energy: -764.723
where: short stacking energy: -323.746
Base-Backbone interact. energy: 2.777
local terms energy: -276.820814
where:
bonds (distance) C4'-P energy: -45.755
bonds (distance) P-C4' energy: -38.669
flat angles C4'-P-C4' energy: -60.042
flat angles P-C4'-P energy: -43.652
tors. eta vs tors. theta energy: -88.703
Dist. restrs. and SS energy: 5.205 (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: 7
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -1038.314288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.314288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.267085 (E_RNA)
where:
Base-Base interactions energy: -757.225
where: short stacking energy: -312.435
Base-Backbone interact. energy: -0.901
local terms energy: -286.140569
where:
bonds (distance) C4'-P energy: -54.031
bonds (distance) P-C4' energy: -54.047
flat angles C4'-P-C4' energy: -59.447
flat angles P-C4'-P energy: -35.558
tors. eta vs tors. theta energy: -83.058
Dist. restrs. and SS energy: 5.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -932.913155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.913155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.374458 (E_RNA)
where:
Base-Base interactions energy: -683.879
where: short stacking energy: -280.854
Base-Backbone interact. energy: -1.066
local terms energy: -260.428623
where:
bonds (distance) C4'-P energy: -42.742
bonds (distance) P-C4' energy: -59.729
flat angles C4'-P-C4' energy: -55.851
flat angles P-C4'-P energy: -26.348
tors. eta vs tors. theta energy: -75.759
Dist. restrs. and SS energy: 12.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1252.214579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.214579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.999069 (E_RNA)
where:
Base-Base interactions energy: -890.452
where: short stacking energy: -376.338
Base-Backbone interact. energy: -0.910
local terms energy: -361.636427
where:
bonds (distance) C4'-P energy: -54.309
bonds (distance) P-C4' energy: -64.500
flat angles C4'-P-C4' energy: -78.542
flat angles P-C4'-P energy: -52.224
tors. eta vs tors. theta energy: -112.061
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: 2, replica: 4
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -1252.807356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.807356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.395390 (E_RNA)
where:
Base-Base interactions energy: -901.516
where: short stacking energy: -370.179
Base-Backbone interact. energy: -1.358
local terms energy: -350.521223
where:
bonds (distance) C4'-P energy: -65.087
bonds (distance) P-C4' energy: -56.925
flat angles C4'-P-C4' energy: -63.566
flat angles P-C4'-P energy: -53.384
tors. eta vs tors. theta energy: -111.560
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -1243.288882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.288882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.799324 (E_RNA)
where:
Base-Base interactions energy: -901.629
where: short stacking energy: -386.066
Base-Backbone interact. energy: -0.167
local terms energy: -343.002809
where:
bonds (distance) C4'-P energy: -57.809
bonds (distance) P-C4' energy: -54.753
flat angles C4'-P-C4' energy: -76.030
flat angles P-C4'-P energy: -48.047
tors. eta vs tors. theta energy: -106.364
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -1178.110814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.110814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.453024 (E_RNA)
where:
Base-Base interactions energy: -839.382
where: short stacking energy: -353.675
Base-Backbone interact. energy: -0.567
local terms energy: -338.503543
where:
bonds (distance) C4'-P energy: -54.644
bonds (distance) P-C4' energy: -58.122
flat angles C4'-P-C4' energy: -71.857
flat angles P-C4'-P energy: -50.655
tors. eta vs tors. theta energy: -103.225
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: 9
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -1150.368059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.368059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.301757 (E_RNA)
where:
Base-Base interactions energy: -820.598
where: short stacking energy: -332.171
Base-Backbone interact. energy: -2.141
local terms energy: -328.562503
where:
bonds (distance) C4'-P energy: -63.635
bonds (distance) P-C4' energy: -54.783
flat angles C4'-P-C4' energy: -67.537
flat angles P-C4'-P energy: -44.532
tors. eta vs tors. theta energy: -98.075
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -1128.249385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.249385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.707921 (E_RNA)
where:
Base-Base interactions energy: -821.385
where: short stacking energy: -331.477
Base-Backbone interact. energy: 1.169
local terms energy: -309.492178
where:
bonds (distance) C4'-P energy: -55.424
bonds (distance) P-C4' energy: -43.449
flat angles C4'-P-C4' energy: -65.749
flat angles P-C4'-P energy: -46.971
tors. eta vs tors. theta energy: -97.901
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: 5
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -1062.955618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.955618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.177881 (E_RNA)
where:
Base-Base interactions energy: -766.045
where: short stacking energy: -323.690
Base-Backbone interact. energy: -1.136
local terms energy: -296.996167
where:
bonds (distance) C4'-P energy: -46.281
bonds (distance) P-C4' energy: -56.784
flat angles C4'-P-C4' energy: -62.569
flat angles P-C4'-P energy: -37.779
tors. eta vs tors. theta energy: -93.583
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -1066.167600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.167600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.414310 (E_RNA)
where:
Base-Base interactions energy: -770.923
where: short stacking energy: -324.722
Base-Backbone interact. energy: -1.021
local terms energy: -299.470082
where:
bonds (distance) C4'-P energy: -48.580
bonds (distance) P-C4' energy: -55.594
flat angles C4'-P-C4' energy: -59.217
flat angles P-C4'-P energy: -48.024
tors. eta vs tors. theta energy: -88.055
Dist. restrs. and SS energy: 5.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -1050.380550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.380550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.977149 (E_RNA)
where:
Base-Base interactions energy: -749.159
where: short stacking energy: -320.160
Base-Backbone interact. energy: -0.879
local terms energy: -304.939036
where:
bonds (distance) C4'-P energy: -40.347
bonds (distance) P-C4' energy: -54.553
flat angles C4'-P-C4' energy: -65.635
flat angles P-C4'-P energy: -47.726
tors. eta vs tors. theta energy: -96.678
Dist. restrs. and SS energy: 4.597 (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: 212
Temperature: 1.350000
Total energy: -991.842116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.842116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.859050 (E_RNA)
where:
Base-Base interactions energy: -700.496
where: short stacking energy: -292.384
Base-Backbone interact. energy: 1.398
local terms energy: -297.760938
where:
bonds (distance) C4'-P energy: -55.445
bonds (distance) P-C4' energy: -51.167
flat angles C4'-P-C4' energy: -62.662
flat angles P-C4'-P energy: -43.277
tors. eta vs tors. theta energy: -85.211
Dist. restrs. and SS energy: 5.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1259.904564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.904564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.027651 (E_RNA)
where:
Base-Base interactions energy: -901.922
where: short stacking energy: -395.063
Base-Backbone interact. energy: -1.207
local terms energy: -357.898724
where:
bonds (distance) C4'-P energy: -58.105
bonds (distance) P-C4' energy: -62.659
flat angles C4'-P-C4' energy: -69.224
flat angles P-C4'-P energy: -51.526
tors. eta vs tors. theta energy: -116.385
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: 2, replica: 2
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -1256.133901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.133901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.669598 (E_RNA)
where:
Base-Base interactions energy: -894.451
where: short stacking energy: -371.656
Base-Backbone interact. energy: -0.992
local terms energy: -361.226177
where:
bonds (distance) C4'-P energy: -59.691
bonds (distance) P-C4' energy: -61.144
flat angles C4'-P-C4' energy: -78.627
flat angles P-C4'-P energy: -56.286
tors. eta vs tors. theta energy: -105.478
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -1224.044248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.044248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.626890 (E_RNA)
where:
Base-Base interactions energy: -889.471
where: short stacking energy: -373.159
Base-Backbone interact. energy: -0.843
local terms energy: -334.313390
where:
bonds (distance) C4'-P energy: -55.208
bonds (distance) P-C4' energy: -50.519
flat angles C4'-P-C4' energy: -66.610
flat angles P-C4'-P energy: -52.415
tors. eta vs tors. theta energy: -109.561
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: 4, replica: 3
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -1193.306084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.306084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.950113 (E_RNA)
where:
Base-Base interactions energy: -851.044
where: short stacking energy: -357.501
Base-Backbone interact. energy: 1.852
local terms energy: -344.757791
where:
bonds (distance) C4'-P energy: -62.637
bonds (distance) P-C4' energy: -62.171
flat angles C4'-P-C4' energy: -69.640
flat angles P-C4'-P energy: -47.833
tors. eta vs tors. theta energy: -102.476
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -1119.677501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.677501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.897117 (E_RNA)
where:
Base-Base interactions energy: -818.245
where: short stacking energy: -348.299
Base-Backbone interact. energy: 0.383
local terms energy: -303.035492
where:
bonds (distance) C4'-P energy: -50.864
bonds (distance) P-C4' energy: -48.524
flat angles C4'-P-C4' energy: -63.870
flat angles P-C4'-P energy: -41.144
tors. eta vs tors. theta energy: -98.634
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -1120.497155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.497155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.373266 (E_RNA)
where:
Base-Base interactions energy: -811.989
where: short stacking energy: -336.972
Base-Backbone interact. energy: -0.306
local terms energy: -310.078124
where:
bonds (distance) C4'-P energy: -44.216
bonds (distance) P-C4' energy: -67.178
flat angles C4'-P-C4' energy: -65.140
flat angles P-C4'-P energy: -36.386
tors. eta vs tors. theta energy: -97.158
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -1089.117442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.117442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.738793 (E_RNA)
where:
Base-Base interactions energy: -784.384
where: short stacking energy: -313.667
Base-Backbone interact. energy: 1.499
local terms energy: -306.854022
where:
bonds (distance) C4'-P energy: -54.986
bonds (distance) P-C4' energy: -58.654
flat angles C4'-P-C4' energy: -67.120
flat angles P-C4'-P energy: -38.640
tors. eta vs tors. theta energy: -87.454
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: 10
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -1062.688537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.688537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.755894 (E_RNA)
where:
Base-Base interactions energy: -763.250
where: short stacking energy: -312.340
Base-Backbone interact. energy: 0.822
local terms energy: -301.328452
where:
bonds (distance) C4'-P energy: -57.352
bonds (distance) P-C4' energy: -48.228
flat angles C4'-P-C4' energy: -70.077
flat angles P-C4'-P energy: -36.542
tors. eta vs tors. theta energy: -89.128
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: 9, replica: 7
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -1045.309186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.309186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.734368 (E_RNA)
where:
Base-Base interactions energy: -747.612
where: short stacking energy: -315.680
Base-Backbone interact. energy: -0.928
local terms energy: -299.194732
where:
bonds (distance) C4'-P energy: -52.209
bonds (distance) P-C4' energy: -50.810
flat angles C4'-P-C4' energy: -65.627
flat angles P-C4'-P energy: -37.630
tors. eta vs tors. theta energy: -92.918
Dist. restrs. and SS energy: 2.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -982.516020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.516020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.401352 (E_RNA)
where:
Base-Base interactions energy: -702.687
where: short stacking energy: -295.001
Base-Backbone interact. energy: -0.912
local terms energy: -282.802746
where:
bonds (distance) C4'-P energy: -54.550
bonds (distance) P-C4' energy: -45.831
flat angles C4'-P-C4' energy: -61.840
flat angles P-C4'-P energy: -37.753
tors. eta vs tors. theta energy: -82.828
Dist. restrs. and SS energy: 3.885 (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: 6
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -1269.496969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.496969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.857546 (E_RNA)
where:
Base-Base interactions energy: -912.339
where: short stacking energy: -387.870
Base-Backbone interact. energy: -1.628
local terms energy: -355.890910
where:
bonds (distance) C4'-P energy: -64.204
bonds (distance) P-C4' energy: -55.324
flat angles C4'-P-C4' energy: -69.445
flat angles P-C4'-P energy: -56.513
tors. eta vs tors. theta energy: -110.406
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: 214
Temperature: 0.950000
Total energy: -1223.393356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.393356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.108264 (E_RNA)
where:
Base-Base interactions energy: -881.558
where: short stacking energy: -368.044
Base-Backbone interact. energy: -0.799
local terms energy: -341.751233
where:
bonds (distance) C4'-P energy: -59.842
bonds (distance) P-C4' energy: -55.060
flat angles C4'-P-C4' energy: -67.858
flat angles P-C4'-P energy: -52.915
tors. eta vs tors. theta energy: -106.075
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: 3, replica: 4
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -1237.156640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.156640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.697057 (E_RNA)
where:
Base-Base interactions energy: -892.373
where: short stacking energy: -362.465
Base-Backbone interact. energy: -0.035
local terms energy: -345.288986
where:
bonds (distance) C4'-P energy: -61.558
bonds (distance) P-C4' energy: -57.477
flat angles C4'-P-C4' energy: -68.230
flat angles P-C4'-P energy: -48.762
tors. eta vs tors. theta energy: -109.262
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: 3
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -1179.645311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.645311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.540874 (E_RNA)
where:
Base-Base interactions energy: -851.016
where: short stacking energy: -353.537
Base-Backbone interact. energy: -0.239
local terms energy: -329.285296
where:
bonds (distance) C4'-P energy: -49.784
bonds (distance) P-C4' energy: -60.334
flat angles C4'-P-C4' energy: -65.422
flat angles P-C4'-P energy: -53.412
tors. eta vs tors. theta energy: -100.333
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: 8
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -1137.408215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.408215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.087985 (E_RNA)
where:
Base-Base interactions energy: -813.728
where: short stacking energy: -331.245
Base-Backbone interact. energy: 0.076
local terms energy: -325.436141
where:
bonds (distance) C4'-P energy: -58.996
bonds (distance) P-C4' energy: -53.374
flat angles C4'-P-C4' energy: -67.810
flat angles P-C4'-P energy: -44.301
tors. eta vs tors. theta energy: -100.955
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -1113.991389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.991389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.728018 (E_RNA)
where:
Base-Base interactions energy: -806.852
where: short stacking energy: -326.123
Base-Backbone interact. energy: -0.202
local terms energy: -307.674155
where:
bonds (distance) C4'-P energy: -61.191
bonds (distance) P-C4' energy: -48.099
flat angles C4'-P-C4' energy: -60.732
flat angles P-C4'-P energy: -44.159
tors. eta vs tors. theta energy: -93.493
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: 7, replica: 10
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -1088.409156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.409156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.674431 (E_RNA)
where:
Base-Base interactions energy: -798.874
where: short stacking energy: -332.749
Base-Backbone interact. energy: -1.574
local terms energy: -289.226041
where:
bonds (distance) C4'-P energy: -45.634
bonds (distance) P-C4' energy: -53.144
flat angles C4'-P-C4' energy: -58.062
flat angles P-C4'-P energy: -42.006
tors. eta vs tors. theta energy: -90.380
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -1034.448298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.448298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.460564 (E_RNA)
where:
Base-Base interactions energy: -765.984
where: short stacking energy: -311.959
Base-Backbone interact. energy: 1.802
local terms energy: -272.279120
where:
bonds (distance) C4'-P energy: -50.931
bonds (distance) P-C4' energy: -38.782
flat angles C4'-P-C4' energy: -64.847
flat angles P-C4'-P energy: -35.736
tors. eta vs tors. theta energy: -81.984
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -1024.258377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.258377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.524796 (E_RNA)
where:
Base-Base interactions energy: -735.486
where: short stacking energy: -299.612
Base-Backbone interact. energy: -0.359
local terms energy: -290.678921
where:
bonds (distance) C4'-P energy: -46.408
bonds (distance) P-C4' energy: -58.915
flat angles C4'-P-C4' energy: -56.230
flat angles P-C4'-P energy: -41.568
tors. eta vs tors. theta energy: -87.557
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -970.618757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.618757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.869368 (E_RNA)
where:
Base-Base interactions energy: -704.883
where: short stacking energy: -296.399
Base-Backbone interact. energy: 1.527
local terms energy: -271.512855
where:
bonds (distance) C4'-P energy: -41.553
bonds (distance) P-C4' energy: -39.677
flat angles C4'-P-C4' energy: -64.165
flat angles P-C4'-P energy: -37.903
tors. eta vs tors. theta energy: -88.215
Dist. restrs. and SS energy: 4.251 (S_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: 215
Temperature: 0.900000
Total energy: -1255.888467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.888467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.388847 (E_RNA)
where:
Base-Base interactions energy: -900.393
where: short stacking energy: -386.964
Base-Backbone interact. energy: -0.157
local terms energy: -355.839337
where:
bonds (distance) C4'-P energy: -54.372
bonds (distance) P-C4' energy: -54.425
flat angles C4'-P-C4' energy: -79.886
flat angles P-C4'-P energy: -51.200
tors. eta vs tors. theta energy: -115.956
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: 2, replica: 4
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -1268.196585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.196585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.622721 (E_RNA)
where:
Base-Base interactions energy: -926.380
where: short stacking energy: -385.299
Base-Backbone interact. energy: -1.659
local terms energy: -340.583718
where:
bonds (distance) C4'-P energy: -57.444
bonds (distance) P-C4' energy: -56.142
flat angles C4'-P-C4' energy: -73.256
flat angles P-C4'-P energy: -42.859
tors. eta vs tors. theta energy: -110.883
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: 2
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -1212.296997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.296997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.593523 (E_RNA)
where:
Base-Base interactions energy: -878.651
where: short stacking energy: -370.809
Base-Backbone interact. energy: -0.758
local terms energy: -333.184049
where:
bonds (distance) C4'-P energy: -56.773
bonds (distance) P-C4' energy: -48.976
flat angles C4'-P-C4' energy: -70.355
flat angles P-C4'-P energy: -45.343
tors. eta vs tors. theta energy: -111.737
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: 3
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -1199.974418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.974418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.168675 (E_RNA)
where:
Base-Base interactions energy: -842.546
where: short stacking energy: -372.166
Base-Backbone interact. energy: -0.874
local terms energy: -357.748984
where:
bonds (distance) C4'-P energy: -60.969
bonds (distance) P-C4' energy: -60.860
flat angles C4'-P-C4' energy: -68.391
flat angles P-C4'-P energy: -52.220
tors. eta vs tors. theta energy: -115.308
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: 8
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -1148.285762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.285762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.943833 (E_RNA)
where:
Base-Base interactions energy: -824.052
where: short stacking energy: -322.703
Base-Backbone interact. energy: -0.053
local terms energy: -325.839058
where:
bonds (distance) C4'-P energy: -55.843
bonds (distance) P-C4' energy: -58.678
flat angles C4'-P-C4' energy: -63.586
flat angles P-C4'-P energy: -52.334
tors. eta vs tors. theta energy: -95.398
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: 9
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -1107.370199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.370199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.773560 (E_RNA)
where:
Base-Base interactions energy: -804.790
where: short stacking energy: -323.627
Base-Backbone interact. energy: 0.483
local terms energy: -303.466566
where:
bonds (distance) C4'-P energy: -51.928
bonds (distance) P-C4' energy: -59.412
flat angles C4'-P-C4' energy: -60.951
flat angles P-C4'-P energy: -40.275
tors. eta vs tors. theta energy: -90.901
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: 215
Temperature: 1.200000
Total energy: -1092.363482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.363482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.577646 (E_RNA)
where:
Base-Base interactions energy: -781.407
where: short stacking energy: -325.830
Base-Backbone interact. energy: -0.374
local terms energy: -311.797286
where:
bonds (distance) C4'-P energy: -54.910
bonds (distance) P-C4' energy: -46.762
flat angles C4'-P-C4' energy: -68.619
flat angles P-C4'-P energy: -42.222
tors. eta vs tors. theta energy: -99.285
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: 215
Temperature: 1.250000
Total energy: -1047.845733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.845733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.682716 (E_RNA)
where:
Base-Base interactions energy: -771.876
where: short stacking energy: -313.267
Base-Backbone interact. energy: 0.720
local terms energy: -278.526362
where:
bonds (distance) C4'-P energy: -40.934
bonds (distance) P-C4' energy: -47.507
flat angles C4'-P-C4' energy: -56.180
flat angles P-C4'-P energy: -40.918
tors. eta vs tors. theta energy: -92.987
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: 7
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -1051.994379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.994379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.596800 (E_RNA)
where:
Base-Base interactions energy: -755.739
where: short stacking energy: -319.957
Base-Backbone interact. energy: 2.223
local terms energy: -300.081260
where:
bonds (distance) C4'-P energy: -46.128
bonds (distance) P-C4' energy: -46.024
flat angles C4'-P-C4' energy: -65.871
flat angles P-C4'-P energy: -44.065
tors. eta vs tors. theta energy: -97.993
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: 10, replica: 1
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -997.445865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.445865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.313680 (E_RNA)
where:
Base-Base interactions energy: -734.167
where: short stacking energy: -309.181
Base-Backbone interact. energy: -0.287
local terms energy: -266.859399
where:
bonds (distance) C4'-P energy: -46.882
bonds (distance) P-C4' energy: -44.908
flat angles C4'-P-C4' energy: -62.421
flat angles P-C4'-P energy: -34.863
tors. eta vs tors. theta energy: -77.786
Dist. restrs. and SS energy: 3.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1252.691825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.691825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.471683 (E_RNA)
where:
Base-Base interactions energy: -898.092
where: short stacking energy: -388.342
Base-Backbone interact. energy: -0.708
local terms energy: -354.671703
where:
bonds (distance) C4'-P energy: -62.056
bonds (distance) P-C4' energy: -57.283
flat angles C4'-P-C4' energy: -66.626
flat angles P-C4'-P energy: -54.533
tors. eta vs tors. theta energy: -114.173
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: 2, replica: 4
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -1250.765623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.765623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.005034 (E_RNA)
where:
Base-Base interactions energy: -894.872
where: short stacking energy: -371.486
Base-Backbone interact. energy: -0.968
local terms energy: -355.164659
where:
bonds (distance) C4'-P energy: -61.924
bonds (distance) P-C4' energy: -64.205
flat angles C4'-P-C4' energy: -75.817
flat angles P-C4'-P energy: -42.947
tors. eta vs tors. theta energy: -110.271
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: 2
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -1226.988085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.988085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.752943 (E_RNA)
where:
Base-Base interactions energy: -892.869
where: short stacking energy: -380.079
Base-Backbone interact. energy: -1.276
local terms energy: -333.608273
where:
bonds (distance) C4'-P energy: -53.145
bonds (distance) P-C4' energy: -54.998
flat angles C4'-P-C4' energy: -66.818
flat angles P-C4'-P energy: -49.240
tors. eta vs tors. theta energy: -109.406
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: 4, replica: 3
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -1204.709106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.709106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.990943 (E_RNA)
where:
Base-Base interactions energy: -873.480
where: short stacking energy: -368.656
Base-Backbone interact. energy: -1.027
local terms energy: -331.483739
where:
bonds (distance) C4'-P energy: -40.632
bonds (distance) P-C4' energy: -56.321
flat angles C4'-P-C4' energy: -76.235
flat angles P-C4'-P energy: -47.308
tors. eta vs tors. theta energy: -110.987
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: 5, replica: 8
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -1153.235692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.235692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.016303 (E_RNA)
where:
Base-Base interactions energy: -838.871
where: short stacking energy: -339.166
Base-Backbone interact. energy: 1.606
local terms energy: -317.751470
where:
bonds (distance) C4'-P energy: -56.680
bonds (distance) P-C4' energy: -50.826
flat angles C4'-P-C4' energy: -72.552
flat angles P-C4'-P energy: -49.224
tors. eta vs tors. theta energy: -88.469
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -1128.778436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.778436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.217404 (E_RNA)
where:
Base-Base interactions energy: -805.699
where: short stacking energy: -340.395
Base-Backbone interact. energy: -2.147
local terms energy: -322.371263
where:
bonds (distance) C4'-P energy: -61.679
bonds (distance) P-C4' energy: -51.819
flat angles C4'-P-C4' energy: -57.955
flat angles P-C4'-P energy: -50.874
tors. eta vs tors. theta energy: -100.045
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: 7, replica: 10
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -1111.732303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.732303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.398009 (E_RNA)
where:
Base-Base interactions energy: -789.272
where: short stacking energy: -318.526
Base-Backbone interact. energy: 0.325
local terms energy: -323.451025
where:
bonds (distance) C4'-P energy: -61.294
bonds (distance) P-C4' energy: -58.372
flat angles C4'-P-C4' energy: -63.262
flat angles P-C4'-P energy: -41.474
tors. eta vs tors. theta energy: -99.048
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: 5
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -1035.069310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.069310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.416343 (E_RNA)
where:
Base-Base interactions energy: -755.429
where: short stacking energy: -304.488
Base-Backbone interact. energy: -0.298
local terms energy: -280.689411
where:
bonds (distance) C4'-P energy: -40.801
bonds (distance) P-C4' energy: -54.807
flat angles C4'-P-C4' energy: -52.086
flat angles P-C4'-P energy: -53.335
tors. eta vs tors. theta energy: -79.661
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -1050.619152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.619152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.450692 (E_RNA)
where:
Base-Base interactions energy: -770.898
where: short stacking energy: -319.553
Base-Backbone interact. energy: 0.502
local terms energy: -281.054348
where:
bonds (distance) C4'-P energy: -43.882
bonds (distance) P-C4' energy: -46.311
flat angles C4'-P-C4' energy: -60.889
flat angles P-C4'-P energy: -41.863
tors. eta vs tors. theta energy: -88.109
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -1004.604058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.604058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.650275 (E_RNA)
where:
Base-Base interactions energy: -720.462
where: short stacking energy: -304.983
Base-Backbone interact. energy: -0.301
local terms energy: -288.887096
where:
bonds (distance) C4'-P energy: -59.444
bonds (distance) P-C4' energy: -51.222
flat angles C4'-P-C4' energy: -59.307
flat angles P-C4'-P energy: -38.394
tors. eta vs tors. theta energy: -80.519
Dist. restrs. and SS energy: 5.046 (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: 6
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1251.721731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.721731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.993909 (E_RNA)
where:
Base-Base interactions energy: -879.860
where: short stacking energy: -379.453
Base-Backbone interact. energy: -0.355
local terms energy: -371.778238
where:
bonds (distance) C4'-P energy: -61.484
bonds (distance) P-C4' energy: -62.142
flat angles C4'-P-C4' energy: -77.387
flat angles P-C4'-P energy: -57.918
tors. eta vs tors. theta energy: -112.848
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -1245.239811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.239811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.667756 (E_RNA)
where:
Base-Base interactions energy: -900.096
where: short stacking energy: -373.793
Base-Backbone interact. energy: -0.808
local terms energy: -344.763237
where:
bonds (distance) C4'-P energy: -53.867
bonds (distance) P-C4' energy: -57.886
flat angles C4'-P-C4' energy: -68.895
flat angles P-C4'-P energy: -52.493
tors. eta vs tors. theta energy: -111.623
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: 2
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -1206.781128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.781128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.349816 (E_RNA)
where:
Base-Base interactions energy: -858.992
where: short stacking energy: -367.528
Base-Backbone interact. energy: -0.499
local terms energy: -347.859572
where:
bonds (distance) C4'-P energy: -58.408
bonds (distance) P-C4' energy: -59.669
flat angles C4'-P-C4' energy: -66.899
flat angles P-C4'-P energy: -54.919
tors. eta vs tors. theta energy: -107.965
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: 8
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -1159.623252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.623252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.806602 (E_RNA)
where:
Base-Base interactions energy: -838.959
where: short stacking energy: -346.207
Base-Backbone interact. energy: -2.183
local terms energy: -319.664816
where:
bonds (distance) C4'-P energy: -55.993
bonds (distance) P-C4' energy: -48.134
flat angles C4'-P-C4' energy: -72.993
flat angles P-C4'-P energy: -45.409
tors. eta vs tors. theta energy: -97.137
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -1159.186739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.186739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.103493 (E_RNA)
where:
Base-Base interactions energy: -824.795
where: short stacking energy: -352.100
Base-Backbone interact. energy: -0.090
local terms energy: -335.217899
where:
bonds (distance) C4'-P energy: -52.985
bonds (distance) P-C4' energy: -64.245
flat angles C4'-P-C4' energy: -67.484
flat angles P-C4'-P energy: -45.099
tors. eta vs tors. theta energy: -105.406
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: 10
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -1105.563099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.563099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.942790 (E_RNA)
where:
Base-Base interactions energy: -796.576
where: short stacking energy: -329.879
Base-Backbone interact. energy: -1.024
local terms energy: -310.342725
where:
bonds (distance) C4'-P energy: -55.593
bonds (distance) P-C4' energy: -47.048
flat angles C4'-P-C4' energy: -62.490
flat angles P-C4'-P energy: -47.480
tors. eta vs tors. theta energy: -97.731
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: 7, replica: 9
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -1096.983126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.983126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.083393 (E_RNA)
where:
Base-Base interactions energy: -786.109
where: short stacking energy: -325.223
Base-Backbone interact. energy: -1.051
local terms energy: -311.922925
where:
bonds (distance) C4'-P energy: -54.264
bonds (distance) P-C4' energy: -48.405
flat angles C4'-P-C4' energy: -65.582
flat angles P-C4'-P energy: -45.391
tors. eta vs tors. theta energy: -98.280
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: 8, replica: 7
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -1074.228424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.228424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.127287 (E_RNA)
where:
Base-Base interactions energy: -782.074
where: short stacking energy: -311.740
Base-Backbone interact. energy: -1.526
local terms energy: -293.527252
where:
bonds (distance) C4'-P energy: -47.499
bonds (distance) P-C4' energy: -55.737
flat angles C4'-P-C4' energy: -59.302
flat angles P-C4'-P energy: -47.097
tors. eta vs tors. theta energy: -83.892
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: 9, replica: 5
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -1040.116234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.116234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.996988 (E_RNA)
where:
Base-Base interactions energy: -752.850
where: short stacking energy: -313.563
Base-Backbone interact. energy: -0.973
local terms energy: -293.174614
where:
bonds (distance) C4'-P energy: -48.119
bonds (distance) P-C4' energy: -61.787
flat angles C4'-P-C4' energy: -57.442
flat angles P-C4'-P energy: -43.170
tors. eta vs tors. theta energy: -82.657
Dist. restrs. and SS energy: 6.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -984.446392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.446392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.158819 (E_RNA)
where:
Base-Base interactions energy: -730.116
where: short stacking energy: -289.864
Base-Backbone interact. energy: 0.385
local terms energy: -256.427746
where:
bonds (distance) C4'-P energy: -46.226
bonds (distance) P-C4' energy: -43.854
flat angles C4'-P-C4' energy: -53.457
flat angles P-C4'-P energy: -33.862
tors. eta vs tors. theta energy: -79.029
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -1256.016226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.016226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.604344 (E_RNA)
where:
Base-Base interactions energy: -885.654
where: short stacking energy: -380.344
Base-Backbone interact. energy: -0.779
local terms energy: -370.170652
where:
bonds (distance) C4'-P energy: -69.266
bonds (distance) P-C4' energy: -63.215
flat angles C4'-P-C4' energy: -76.414
flat angles P-C4'-P energy: -51.184
tors. eta vs tors. theta energy: -110.092
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1224.284090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.284090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.669116 (E_RNA)
where:
Base-Base interactions energy: -900.033
where: short stacking energy: -364.096
Base-Backbone interact. energy: -0.174
local terms energy: -324.461661
where:
bonds (distance) C4'-P energy: -41.009
bonds (distance) P-C4' energy: -59.496
flat angles C4'-P-C4' energy: -73.809
flat angles P-C4'-P energy: -41.162
tors. eta vs tors. theta energy: -108.987
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: 2
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -1218.427722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.427722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.895790 (E_RNA)
where:
Base-Base interactions energy: -877.255
where: short stacking energy: -364.406
Base-Backbone interact. energy: 1.659
local terms energy: -343.300427
where:
bonds (distance) C4'-P energy: -52.777
bonds (distance) P-C4' energy: -66.860
flat angles C4'-P-C4' energy: -71.603
flat angles P-C4'-P energy: -46.270
tors. eta vs tors. theta energy: -105.790
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: 218
Temperature: 1.050000
Total energy: -1156.680050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.680050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.923047 (E_RNA)
where:
Base-Base interactions energy: -841.255
where: short stacking energy: -345.879
Base-Backbone interact. energy: 0.819
local terms energy: -317.487159
where:
bonds (distance) C4'-P energy: -51.239
bonds (distance) P-C4' energy: -47.511
flat angles C4'-P-C4' energy: -72.227
flat angles P-C4'-P energy: -47.009
tors. eta vs tors. theta energy: -99.501
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -1164.232870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.232870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.135117 (E_RNA)
where:
Base-Base interactions energy: -834.079
where: short stacking energy: -353.030
Base-Backbone interact. energy: -0.414
local terms energy: -330.642109
where:
bonds (distance) C4'-P energy: -57.398
bonds (distance) P-C4' energy: -53.859
flat angles C4'-P-C4' energy: -70.079
flat angles P-C4'-P energy: -45.621
tors. eta vs tors. theta energy: -103.685
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -1129.619449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.619449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.856749 (E_RNA)
where:
Base-Base interactions energy: -829.262
where: short stacking energy: -344.399
Base-Backbone interact. energy: 3.738
local terms energy: -305.332991
where:
bonds (distance) C4'-P energy: -33.407
bonds (distance) P-C4' energy: -58.524
flat angles C4'-P-C4' energy: -74.808
flat angles P-C4'-P energy: -40.808
tors. eta vs tors. theta energy: -97.786
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: 9
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -1075.929023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.929023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.290090 (E_RNA)
where:
Base-Base interactions energy: -778.441
where: short stacking energy: -311.189
Base-Backbone interact. energy: -3.032
local terms energy: -296.817379
where:
bonds (distance) C4'-P energy: -45.407
bonds (distance) P-C4' energy: -50.859
flat angles C4'-P-C4' energy: -65.309
flat angles P-C4'-P energy: -47.967
tors. eta vs tors. theta energy: -87.276
Dist. restrs. and SS energy: 2.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -1062.714009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.714009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.522936 (E_RNA)
where:
Base-Base interactions energy: -783.253
where: short stacking energy: -339.067
Base-Backbone interact. energy: -0.421
local terms energy: -280.849497
where:
bonds (distance) C4'-P energy: -57.478
bonds (distance) P-C4' energy: -47.237
flat angles C4'-P-C4' energy: -61.312
flat angles P-C4'-P energy: -28.503
tors. eta vs tors. theta energy: -86.319
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -1017.838630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.838630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.853648 (E_RNA)
where:
Base-Base interactions energy: -746.854
where: short stacking energy: -317.681
Base-Backbone interact. energy: -1.042
local terms energy: -276.957538
where:
bonds (distance) C4'-P energy: -56.233
bonds (distance) P-C4' energy: -47.049
flat angles C4'-P-C4' energy: -50.910
flat angles P-C4'-P energy: -30.976
tors. eta vs tors. theta energy: -91.789
Dist. restrs. and SS energy: 7.015 (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: 5
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -1001.056820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.056820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.174121 (E_RNA)
where:
Base-Base interactions energy: -719.486
where: short stacking energy: -307.650
Base-Backbone interact. energy: -1.803
local terms energy: -286.885399
where:
bonds (distance) C4'-P energy: -51.141
bonds (distance) P-C4' energy: -54.087
flat angles C4'-P-C4' energy: -56.627
flat angles P-C4'-P energy: -39.392
tors. eta vs tors. theta energy: -85.638
Dist. restrs. and SS energy: 7.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1251.459464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.459464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.266205 (E_RNA)
where:
Base-Base interactions energy: -899.975
where: short stacking energy: -386.646
Base-Backbone interact. energy: -1.904
local terms energy: -350.387857
where:
bonds (distance) C4'-P energy: -63.070
bonds (distance) P-C4' energy: -55.998
flat angles C4'-P-C4' energy: -75.691
flat angles P-C4'-P energy: -47.976
tors. eta vs tors. theta energy: -107.653
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: 2, replica: 4
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -1248.858865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.858865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.439535 (E_RNA)
where:
Base-Base interactions energy: -896.298
where: short stacking energy: -374.025
Base-Backbone interact. energy: -1.396
local terms energy: -351.745863
where:
bonds (distance) C4'-P energy: -67.430
bonds (distance) P-C4' energy: -63.673
flat angles C4'-P-C4' energy: -64.681
flat angles P-C4'-P energy: -45.214
tors. eta vs tors. theta energy: -110.748
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: 219
Temperature: 1.000000
Total energy: -1225.369635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.369635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.920452 (E_RNA)
where:
Base-Base interactions energy: -878.894
where: short stacking energy: -379.820
Base-Backbone interact. energy: -0.839
local terms energy: -346.187761
where:
bonds (distance) C4'-P energy: -58.424
bonds (distance) P-C4' energy: -49.950
flat angles C4'-P-C4' energy: -72.277
flat angles P-C4'-P energy: -55.193
tors. eta vs tors. theta energy: -110.345
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -1196.763102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.763102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.452543 (E_RNA)
where:
Base-Base interactions energy: -854.052
where: short stacking energy: -355.120
Base-Backbone interact. energy: -0.486
local terms energy: -343.914491
where:
bonds (distance) C4'-P energy: -56.423
bonds (distance) P-C4' energy: -70.623
flat angles C4'-P-C4' energy: -69.258
flat angles P-C4'-P energy: -46.600
tors. eta vs tors. theta energy: -101.010
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -1158.095906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.095906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.043345 (E_RNA)
where:
Base-Base interactions energy: -816.533
where: short stacking energy: -340.278
Base-Backbone interact. energy: -0.926
local terms energy: -342.584223
where:
bonds (distance) C4'-P energy: -64.313
bonds (distance) P-C4' energy: -58.545
flat angles C4'-P-C4' energy: -68.463
flat angles P-C4'-P energy: -53.994
tors. eta vs tors. theta energy: -97.269
Dist. restrs. and SS energy: 1.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -1084.337256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.337256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.549951 (E_RNA)
where:
Base-Base interactions energy: -789.097
where: short stacking energy: -319.908
Base-Backbone interact. energy: 4.662
local terms energy: -305.114558
where:
bonds (distance) C4'-P energy: -52.931
bonds (distance) P-C4' energy: -51.801
flat angles C4'-P-C4' energy: -62.055
flat angles P-C4'-P energy: -46.824
tors. eta vs tors. theta energy: -91.504
Dist. restrs. and SS energy: 5.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -1098.893275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.893275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.555591 (E_RNA)
where:
Base-Base interactions energy: -800.302
where: short stacking energy: -340.665
Base-Backbone interact. energy: 3.385
local terms energy: -304.638395
where:
bonds (distance) C4'-P energy: -48.010
bonds (distance) P-C4' energy: -54.027
flat angles C4'-P-C4' energy: -62.586
flat angles P-C4'-P energy: -42.909
tors. eta vs tors. theta energy: -97.107
Dist. restrs. and SS energy: 2.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -1052.214902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.214902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.575749 (E_RNA)
where:
Base-Base interactions energy: -755.007
where: short stacking energy: -322.670
Base-Backbone interact. energy: -0.820
local terms energy: -299.748962
where:
bonds (distance) C4'-P energy: -53.204
bonds (distance) P-C4' energy: -47.950
flat angles C4'-P-C4' energy: -65.962
flat angles P-C4'-P energy: -40.919
tors. eta vs tors. theta energy: -91.714
Dist. restrs. and SS energy: 3.361 (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: 1
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -1028.735175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.735175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.499004 (E_RNA)
where:
Base-Base interactions energy: -745.526
where: short stacking energy: -299.255
Base-Backbone interact. energy: 0.349
local terms energy: -285.322069
where:
bonds (distance) C4'-P energy: -45.890
bonds (distance) P-C4' energy: -52.773
flat angles C4'-P-C4' energy: -57.296
flat angles P-C4'-P energy: -47.095
tors. eta vs tors. theta energy: -82.268
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: 5
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -983.277923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.277923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.026871 (E_RNA)
where:
Base-Base interactions energy: -713.249
where: short stacking energy: -295.034
Base-Backbone interact. energy: -1.689
local terms energy: -272.088548
where:
bonds (distance) C4'-P energy: -48.094
bonds (distance) P-C4' energy: -47.041
flat angles C4'-P-C4' energy: -60.034
flat angles P-C4'-P energy: -37.222
tors. eta vs tors. theta energy: -79.697
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: 6
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -1256.139962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.139962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.993000 (E_RNA)
where:
Base-Base interactions energy: -893.601
where: short stacking energy: -383.246
Base-Backbone interact. energy: -0.160
local terms energy: -363.232413
where:
bonds (distance) C4'-P energy: -64.222
bonds (distance) P-C4' energy: -63.613
flat angles C4'-P-C4' energy: -71.007
flat angles P-C4'-P energy: -57.143
tors. eta vs tors. theta energy: -107.248
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: 2, replica: 4
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -1256.665836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.665836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.701400 (E_RNA)
where:
Base-Base interactions energy: -893.349
where: short stacking energy: -365.878
Base-Backbone interact. energy: 0.332
local terms energy: -364.684577
where:
bonds (distance) C4'-P energy: -67.232
bonds (distance) P-C4' energy: -64.780
flat angles C4'-P-C4' energy: -73.316
flat angles P-C4'-P energy: -54.893
tors. eta vs tors. theta energy: -104.463
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: 3, replica: 8
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -1182.239539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.239539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.716509 (E_RNA)
where:
Base-Base interactions energy: -848.896
where: short stacking energy: -372.887
Base-Backbone interact. energy: -0.142
local terms energy: -334.677699
where:
bonds (distance) C4'-P energy: -53.341
bonds (distance) P-C4' energy: -59.167
flat angles C4'-P-C4' energy: -71.162
flat angles P-C4'-P energy: -48.001
tors. eta vs tors. theta energy: -103.007
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -1200.311490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.311490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.469623 (E_RNA)
where:
Base-Base interactions energy: -843.693
where: short stacking energy: -367.166
Base-Backbone interact. energy: -0.365
local terms energy: -357.411619
where:
bonds (distance) C4'-P energy: -57.702
bonds (distance) P-C4' energy: -65.758
flat angles C4'-P-C4' energy: -71.944
flat angles P-C4'-P energy: -53.781
tors. eta vs tors. theta energy: -108.227
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -1180.410001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.410001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.516859 (E_RNA)
where:
Base-Base interactions energy: -840.098
where: short stacking energy: -355.564
Base-Backbone interact. energy: -0.560
local terms energy: -340.858439
where:
bonds (distance) C4'-P energy: -65.990
bonds (distance) P-C4' energy: -57.356
flat angles C4'-P-C4' energy: -66.762
flat angles P-C4'-P energy: -47.030
tors. eta vs tors. theta energy: -103.720
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: 6, replica: 9
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -1072.898885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.898885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.428239 (E_RNA)
where:
Base-Base interactions energy: -774.609
where: short stacking energy: -321.782
Base-Backbone interact. energy: -1.319
local terms energy: -302.499636
where:
bonds (distance) C4'-P energy: -60.472
bonds (distance) P-C4' energy: -55.332
flat angles C4'-P-C4' energy: -63.960
flat angles P-C4'-P energy: -32.717
tors. eta vs tors. theta energy: -90.018
Dist. restrs. and SS energy: 5.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -1100.361361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.361361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.285687 (E_RNA)
where:
Base-Base interactions energy: -798.519
where: short stacking energy: -336.463
Base-Backbone interact. energy: 2.429
local terms energy: -305.195050
where:
bonds (distance) C4'-P energy: -54.986
bonds (distance) P-C4' energy: -49.709
flat angles C4'-P-C4' energy: -65.605
flat angles P-C4'-P energy: -40.529
tors. eta vs tors. theta energy: -94.366
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: 8, replica: 7
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -1044.766854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.766854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.614887 (E_RNA)
where:
Base-Base interactions energy: -771.195
where: short stacking energy: -319.840
Base-Backbone interact. energy: 2.934
local terms energy: -277.354443
where:
bonds (distance) C4'-P energy: -42.310
bonds (distance) P-C4' energy: -42.344
flat angles C4'-P-C4' energy: -59.408
flat angles P-C4'-P energy: -37.396
tors. eta vs tors. theta energy: -95.896
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: 9, replica: 1
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -1000.521145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.521145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.742387 (E_RNA)
where:
Base-Base interactions energy: -728.414
where: short stacking energy: -305.836
Base-Backbone interact. energy: 0.088
local terms energy: -281.416218
where:
bonds (distance) C4'-P energy: -50.118
bonds (distance) P-C4' energy: -48.865
flat angles C4'-P-C4' energy: -60.034
flat angles P-C4'-P energy: -36.023
tors. eta vs tors. theta energy: -86.376
Dist. restrs. and SS energy: 9.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -1010.731848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.731848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.365198 (E_RNA)
where:
Base-Base interactions energy: -728.463
where: short stacking energy: -301.943
Base-Backbone interact. energy: -0.203
local terms energy: -287.699238
where:
bonds (distance) C4'-P energy: -50.011
bonds (distance) P-C4' energy: -56.716
flat angles C4'-P-C4' energy: -51.008
flat angles P-C4'-P energy: -49.428
tors. eta vs tors. theta energy: -80.537
Dist. restrs. and SS energy: 5.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1246.291762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.291762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.729914 (E_RNA)
where:
Base-Base interactions energy: -890.408
where: short stacking energy: -389.065
Base-Backbone interact. energy: -0.289
local terms energy: -356.032782
where:
bonds (distance) C4'-P energy: -59.265
bonds (distance) P-C4' energy: -63.667
flat angles C4'-P-C4' energy: -67.500
flat angles P-C4'-P energy: -58.966
tors. eta vs tors. theta energy: -106.634
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: 221
Temperature: 0.950000
Total energy: -1245.321458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.321458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.706078 (E_RNA)
where:
Base-Base interactions energy: -893.581
where: short stacking energy: -373.875
Base-Backbone interact. energy: -0.626
local terms energy: -351.498875
where:
bonds (distance) C4'-P energy: -58.925
bonds (distance) P-C4' energy: -57.415
flat angles C4'-P-C4' energy: -71.806
flat angles P-C4'-P energy: -51.045
tors. eta vs tors. theta energy: -112.307
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: 8
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -1170.674325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.674325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.612079 (E_RNA)
where:
Base-Base interactions energy: -845.342
where: short stacking energy: -345.595
Base-Backbone interact. energy: 2.633
local terms energy: -328.903105
where:
bonds (distance) C4'-P energy: -53.509
bonds (distance) P-C4' energy: -49.792
flat angles C4'-P-C4' energy: -67.914
flat angles P-C4'-P energy: -61.624
tors. eta vs tors. theta energy: -96.065
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: 4, replica: 2
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -1219.734231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.734231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.542331 (E_RNA)
where:
Base-Base interactions energy: -879.742
where: short stacking energy: -374.378
Base-Backbone interact. energy: -1.138
local terms energy: -339.662002
where:
bonds (distance) C4'-P energy: -56.976
bonds (distance) P-C4' energy: -51.608
flat angles C4'-P-C4' energy: -70.021
flat angles P-C4'-P energy: -52.104
tors. eta vs tors. theta energy: -108.953
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: 3
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -1181.957765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.957765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.092578 (E_RNA)
where:
Base-Base interactions energy: -857.823
where: short stacking energy: -373.870
Base-Backbone interact. energy: -0.699
local terms energy: -325.570692
where:
bonds (distance) C4'-P energy: -54.464
bonds (distance) P-C4' energy: -51.540
flat angles C4'-P-C4' energy: -68.775
flat angles P-C4'-P energy: -38.579
tors. eta vs tors. theta energy: -112.213
Dist. restrs. and SS energy: 2.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -1109.239411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.239411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.763806 (E_RNA)
where:
Base-Base interactions energy: -815.021
where: short stacking energy: -343.492
Base-Backbone interact. energy: -0.849
local terms energy: -294.893867
where:
bonds (distance) C4'-P energy: -43.508
bonds (distance) P-C4' energy: -53.427
flat angles C4'-P-C4' energy: -54.477
flat angles P-C4'-P energy: -47.604
tors. eta vs tors. theta energy: -95.879
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: 7, replica: 9
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -1059.642987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.642987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.768433 (E_RNA)
where:
Base-Base interactions energy: -772.525
where: short stacking energy: -309.705
Base-Backbone interact. energy: 0.188
local terms energy: -291.431289
where:
bonds (distance) C4'-P energy: -48.742
bonds (distance) P-C4' energy: -54.583
flat angles C4'-P-C4' energy: -64.533
flat angles P-C4'-P energy: -29.728
tors. eta vs tors. theta energy: -93.846
Dist. restrs. and SS energy: 4.125 (S_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: 221
Temperature: 1.250000
Total energy: -1042.407843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.407843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.498912 (E_RNA)
where:
Base-Base interactions energy: -754.360
where: short stacking energy: -309.725
Base-Backbone interact. energy: -1.574
local terms energy: -289.564458
where:
bonds (distance) C4'-P energy: -43.925
bonds (distance) P-C4' energy: -55.080
flat angles C4'-P-C4' energy: -57.941
flat angles P-C4'-P energy: -42.704
tors. eta vs tors. theta energy: -89.914
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: 9, replica: 1
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -1024.648056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.648056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.729962 (E_RNA)
where:
Base-Base interactions energy: -746.381
where: short stacking energy: -298.852
Base-Backbone interact. energy: 1.532
local terms energy: -284.881313
where:
bonds (distance) C4'-P energy: -53.152
bonds (distance) P-C4' energy: -44.357
flat angles C4'-P-C4' energy: -62.401
flat angles P-C4'-P energy: -43.552
tors. eta vs tors. theta energy: -81.420
Dist. restrs. and SS energy: 5.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -1010.395077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.395077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.314606 (E_RNA)
where:
Base-Base interactions energy: -767.114
where: short stacking energy: -325.808
Base-Backbone interact. energy: 3.943
local terms energy: -250.143624
where:
bonds (distance) C4'-P energy: -36.390
bonds (distance) P-C4' energy: -39.813
flat angles C4'-P-C4' energy: -59.467
flat angles P-C4'-P energy: -30.708
tors. eta vs tors. theta energy: -83.765
Dist. restrs. and SS energy: 2.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -1265.431125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.431125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.719161 (E_RNA)
where:
Base-Base interactions energy: -920.311
where: short stacking energy: -374.167
Base-Backbone interact. energy: -0.484
local terms energy: -344.923949
where:
bonds (distance) C4'-P energy: -56.897
bonds (distance) P-C4' energy: -60.130
flat angles C4'-P-C4' energy: -69.317
flat angles P-C4'-P energy: -49.084
tors. eta vs tors. theta energy: -109.496
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -1249.855473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.855473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.536891 (E_RNA)
where:
Base-Base interactions energy: -889.855
where: short stacking energy: -385.889
Base-Backbone interact. energy: -0.561
local terms energy: -360.120972
where:
bonds (distance) C4'-P energy: -54.363
bonds (distance) P-C4' energy: -62.859
flat angles C4'-P-C4' energy: -76.880
flat angles P-C4'-P energy: -56.124
tors. eta vs tors. theta energy: -109.895
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: 3, replica: 2
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -1236.684559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.684559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.034650 (E_RNA)
where:
Base-Base interactions energy: -890.496
where: short stacking energy: -371.763
Base-Backbone interact. energy: 0.058
local terms energy: -346.596853
where:
bonds (distance) C4'-P energy: -58.708
bonds (distance) P-C4' energy: -55.575
flat angles C4'-P-C4' energy: -72.969
flat angles P-C4'-P energy: -48.413
tors. eta vs tors. theta energy: -110.932
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: 8
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -1161.516913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.516913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.265219 (E_RNA)
where:
Base-Base interactions energy: -830.041
where: short stacking energy: -341.339
Base-Backbone interact. energy: -0.612
local terms energy: -332.612150
where:
bonds (distance) C4'-P energy: -57.665
bonds (distance) P-C4' energy: -56.918
flat angles C4'-P-C4' energy: -70.341
flat angles P-C4'-P energy: -49.658
tors. eta vs tors. theta energy: -98.030
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: 5, replica: 10
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -1132.989106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.989106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.723025 (E_RNA)
where:
Base-Base interactions energy: -838.993
where: short stacking energy: -336.496
Base-Backbone interact. energy: -1.629
local terms energy: -293.101637
where:
bonds (distance) C4'-P energy: -54.956
bonds (distance) P-C4' energy: -40.788
flat angles C4'-P-C4' energy: -62.154
flat angles P-C4'-P energy: -43.889
tors. eta vs tors. theta energy: -91.314
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: 3
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -1157.854957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.854957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.830277 (E_RNA)
where:
Base-Base interactions energy: -841.300
where: short stacking energy: -360.284
Base-Backbone interact. energy: -0.510
local terms energy: -317.020102
where:
bonds (distance) C4'-P energy: -43.892
bonds (distance) P-C4' energy: -62.338
flat angles C4'-P-C4' energy: -62.331
flat angles P-C4'-P energy: -41.952
tors. eta vs tors. theta energy: -106.507
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -1102.386543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.386543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.500848 (E_RNA)
where:
Base-Base interactions energy: -805.387
where: short stacking energy: -339.898
Base-Backbone interact. energy: 1.889
local terms energy: -300.003465
where:
bonds (distance) C4'-P energy: -47.878
bonds (distance) P-C4' energy: -55.960
flat angles C4'-P-C4' energy: -62.902
flat angles P-C4'-P energy: -38.850
tors. eta vs tors. theta energy: -94.414
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: 9
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -1038.202228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.202228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.184849 (E_RNA)
where:
Base-Base interactions energy: -753.563
where: short stacking energy: -316.645
Base-Backbone interact. energy: -0.487
local terms energy: -293.134670
where:
bonds (distance) C4'-P energy: -60.574
bonds (distance) P-C4' energy: -43.405
flat angles C4'-P-C4' energy: -64.801
flat angles P-C4'-P energy: -38.446
tors. eta vs tors. theta energy: -85.909
Dist. restrs. and SS energy: 8.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -991.842936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.842936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.361902 (E_RNA)
where:
Base-Base interactions energy: -732.056
where: short stacking energy: -294.676
Base-Backbone interact. energy: -0.148
local terms energy: -267.158174
where:
bonds (distance) C4'-P energy: -51.245
bonds (distance) P-C4' energy: -43.303
flat angles C4'-P-C4' energy: -58.586
flat angles P-C4'-P energy: -37.459
tors. eta vs tors. theta energy: -76.564
Dist. restrs. and SS energy: 7.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -985.197353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.197353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.778847 (E_RNA)
where:
Base-Base interactions energy: -724.109
where: short stacking energy: -295.387
Base-Backbone interact. energy: -1.613
local terms energy: -269.057389
where:
bonds (distance) C4'-P energy: -54.202
bonds (distance) P-C4' energy: -42.068
flat angles C4'-P-C4' energy: -51.661
flat angles P-C4'-P energy: -35.271
tors. eta vs tors. theta energy: -85.855
Dist. restrs. and SS energy: 9.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1264.359047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.359047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.915796 (E_RNA)
where:
Base-Base interactions energy: -907.197
where: short stacking energy: -381.587
Base-Backbone interact. energy: -0.759
local terms energy: -356.959364
where:
bonds (distance) C4'-P energy: -60.058
bonds (distance) P-C4' energy: -64.624
flat angles C4'-P-C4' energy: -67.182
flat angles P-C4'-P energy: -53.725
tors. eta vs tors. theta energy: -111.371
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: 223
Temperature: 0.950000
Total energy: -1229.766231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.766231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.118495 (E_RNA)
where:
Base-Base interactions energy: -878.308
where: short stacking energy: -369.007
Base-Backbone interact. energy: -0.287
local terms energy: -351.523635
where:
bonds (distance) C4'-P energy: -57.130
bonds (distance) P-C4' energy: -63.475
flat angles C4'-P-C4' energy: -68.207
flat angles P-C4'-P energy: -56.234
tors. eta vs tors. theta energy: -106.478
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: 2
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -1214.163569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.163569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.065705 (E_RNA)
where:
Base-Base interactions energy: -860.758
where: short stacking energy: -370.944
Base-Backbone interact. energy: -1.007
local terms energy: -353.300512
where:
bonds (distance) C4'-P energy: -63.258
bonds (distance) P-C4' energy: -54.599
flat angles C4'-P-C4' energy: -74.787
flat angles P-C4'-P energy: -47.563
tors. eta vs tors. theta energy: -113.093
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: 10
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -1151.611473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.611473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.983926 (E_RNA)
where:
Base-Base interactions energy: -831.483
where: short stacking energy: -333.109
Base-Backbone interact. energy: 2.754
local terms energy: -326.255405
where:
bonds (distance) C4'-P energy: -46.570
bonds (distance) P-C4' energy: -61.986
flat angles C4'-P-C4' energy: -64.112
flat angles P-C4'-P energy: -54.041
tors. eta vs tors. theta energy: -99.547
Dist. restrs. and SS energy: 3.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -1127.372057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.372057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.917364 (E_RNA)
where:
Base-Base interactions energy: -810.266
where: short stacking energy: -339.418
Base-Backbone interact. energy: -1.114
local terms energy: -317.537260
where:
bonds (distance) C4'-P energy: -46.528
bonds (distance) P-C4' energy: -53.859
flat angles C4'-P-C4' energy: -70.989
flat angles P-C4'-P energy: -51.997
tors. eta vs tors. theta energy: -94.165
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: 6, replica: 3
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -1148.567509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.567509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.311265 (E_RNA)
where:
Base-Base interactions energy: -833.500
where: short stacking energy: -350.735
Base-Backbone interact. energy: -0.124
local terms energy: -315.686960
where:
bonds (distance) C4'-P energy: -41.468
bonds (distance) P-C4' energy: -48.788
flat angles C4'-P-C4' energy: -65.500
flat angles P-C4'-P energy: -49.233
tors. eta vs tors. theta energy: -110.698
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: 7
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -1081.005566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.005566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.491785 (E_RNA)
where:
Base-Base interactions energy: -787.046
where: short stacking energy: -313.862
Base-Backbone interact. energy: 0.132
local terms energy: -294.577317
where:
bonds (distance) C4'-P energy: -41.979
bonds (distance) P-C4' energy: -50.280
flat angles C4'-P-C4' energy: -64.869
flat angles P-C4'-P energy: -48.592
tors. eta vs tors. theta energy: -88.858
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: 9
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -1049.233193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.233193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.150638 (E_RNA)
where:
Base-Base interactions energy: -775.443
where: short stacking energy: -320.449
Base-Backbone interact. energy: 0.432
local terms energy: -285.138943
where:
bonds (distance) C4'-P energy: -40.560
bonds (distance) P-C4' energy: -53.999
flat angles C4'-P-C4' energy: -63.942
flat angles P-C4'-P energy: -36.485
tors. eta vs tors. theta energy: -90.154
Dist. restrs. and SS energy: 10.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -1002.793823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.793823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.906239 (E_RNA)
where:
Base-Base interactions energy: -726.330
where: short stacking energy: -306.570
Base-Backbone interact. energy: -1.026
local terms energy: -279.550654
where:
bonds (distance) C4'-P energy: -49.216
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -60.351
flat angles P-C4'-P energy: -44.323
tors. eta vs tors. theta energy: -94.162
Dist. restrs. and SS energy: 4.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -981.379816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.379816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.014056 (E_RNA)
where:
Base-Base interactions energy: -729.602
where: short stacking energy: -289.589
Base-Backbone interact. energy: -0.361
local terms energy: -253.051819
where:
bonds (distance) C4'-P energy: -32.786
bonds (distance) P-C4' energy: -48.937
flat angles C4'-P-C4' energy: -54.822
flat angles P-C4'-P energy: -37.893
tors. eta vs tors. theta energy: -78.614
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: 4
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1259.042842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.042842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.458447 (E_RNA)
where:
Base-Base interactions energy: -918.333
where: short stacking energy: -374.531
Base-Backbone interact. energy: -0.460
local terms energy: -340.665883
where:
bonds (distance) C4'-P energy: -55.152
bonds (distance) P-C4' energy: -57.648
flat angles C4'-P-C4' energy: -74.722
flat angles P-C4'-P energy: -45.911
tors. eta vs tors. theta energy: -107.233
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: 2, replica: 6
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -1238.806265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.806265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.645442 (E_RNA)
where:
Base-Base interactions energy: -888.883
where: short stacking energy: -377.498
Base-Backbone interact. energy: -0.694
local terms energy: -350.067663
where:
bonds (distance) C4'-P energy: -60.405
bonds (distance) P-C4' energy: -60.517
flat angles C4'-P-C4' energy: -76.967
flat angles P-C4'-P energy: -46.188
tors. eta vs tors. theta energy: -105.990
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: 224
Temperature: 1.000000
Total energy: -1197.070080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.070080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.915449 (E_RNA)
where:
Base-Base interactions energy: -862.561
where: short stacking energy: -376.074
Base-Backbone interact. energy: 3.438
local terms energy: -338.792192
where:
bonds (distance) C4'-P energy: -56.495
bonds (distance) P-C4' energy: -53.379
flat angles C4'-P-C4' energy: -72.824
flat angles P-C4'-P energy: -51.470
tors. eta vs tors. theta energy: -104.624
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -1184.786157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.786157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.595270 (E_RNA)
where:
Base-Base interactions energy: -850.996
where: short stacking energy: -344.024
Base-Backbone interact. energy: -0.631
local terms energy: -335.967838
where:
bonds (distance) C4'-P energy: -59.154
bonds (distance) P-C4' energy: -56.987
flat angles C4'-P-C4' energy: -71.821
flat angles P-C4'-P energy: -42.548
tors. eta vs tors. theta energy: -105.458
Dist. restrs. and SS energy: 2.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -1123.139113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.139113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.146828 (E_RNA)
where:
Base-Base interactions energy: -813.088
where: short stacking energy: -334.488
Base-Backbone interact. energy: -3.037
local terms energy: -310.022249
where:
bonds (distance) C4'-P energy: -49.147
bonds (distance) P-C4' energy: -54.844
flat angles C4'-P-C4' energy: -73.500
flat angles P-C4'-P energy: -45.225
tors. eta vs tors. theta energy: -87.306
Dist. restrs. and SS energy: 3.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -1154.543885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.543885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.586594 (E_RNA)
where:
Base-Base interactions energy: -833.847
where: short stacking energy: -350.929
Base-Backbone interact. energy: 0.463
local terms energy: -322.202224
where:
bonds (distance) C4'-P energy: -56.935
bonds (distance) P-C4' energy: -47.456
flat angles C4'-P-C4' energy: -68.985
flat angles P-C4'-P energy: -45.834
tors. eta vs tors. theta energy: -102.993
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: 7, replica: 9
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -1080.464697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.464697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.594664 (E_RNA)
where:
Base-Base interactions energy: -779.724
where: short stacking energy: -326.547
Base-Backbone interact. energy: 2.990
local terms energy: -304.860719
where:
bonds (distance) C4'-P energy: -54.379
bonds (distance) P-C4' energy: -55.042
flat angles C4'-P-C4' energy: -62.384
flat angles P-C4'-P energy: -41.071
tors. eta vs tors. theta energy: -91.984
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: 8, replica: 7
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -1068.837236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.837236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.561477 (E_RNA)
where:
Base-Base interactions energy: -768.762
where: short stacking energy: -319.712
Base-Backbone interact. energy: -0.367
local terms energy: -300.432728
where:
bonds (distance) C4'-P energy: -47.754
bonds (distance) P-C4' energy: -41.166
flat angles C4'-P-C4' energy: -73.687
flat angles P-C4'-P energy: -42.440
tors. eta vs tors. theta energy: -95.385
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: 9, replica: 5
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -1047.612579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.612579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.654675 (E_RNA)
where:
Base-Base interactions energy: -770.858
where: short stacking energy: -312.807
Base-Backbone interact. energy: -1.663
local terms energy: -276.134443
where:
bonds (distance) C4'-P energy: -52.097
bonds (distance) P-C4' energy: -39.813
flat angles C4'-P-C4' energy: -58.390
flat angles P-C4'-P energy: -39.652
tors. eta vs tors. theta energy: -86.182
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: 10, replica: 1
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -964.412796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.412796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.184488 (E_RNA)
where:
Base-Base interactions energy: -713.336
where: short stacking energy: -291.192
Base-Backbone interact. energy: 5.643
local terms energy: -262.491382
where:
bonds (distance) C4'-P energy: -35.419
bonds (distance) P-C4' energy: -40.131
flat angles C4'-P-C4' energy: -56.516
flat angles P-C4'-P energy: -42.012
tors. eta vs tors. theta energy: -88.414
Dist. restrs. and SS energy: 5.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1264.736637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.736637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.187670 (E_RNA)
where:
Base-Base interactions energy: -915.603
where: short stacking energy: -375.806
Base-Backbone interact. energy: -0.192
local terms energy: -349.392149
where:
bonds (distance) C4'-P energy: -54.241
bonds (distance) P-C4' energy: -64.057
flat angles C4'-P-C4' energy: -76.474
flat angles P-C4'-P energy: -49.782
tors. eta vs tors. theta energy: -104.838
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: 2, replica: 10
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -1200.041173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.041173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.413022 (E_RNA)
where:
Base-Base interactions energy: -857.945
where: short stacking energy: -365.223
Base-Backbone interact. energy: 0.315
local terms energy: -342.783136
where:
bonds (distance) C4'-P energy: -60.872
bonds (distance) P-C4' energy: -53.654
flat angles C4'-P-C4' energy: -71.285
flat angles P-C4'-P energy: -56.315
tors. eta vs tors. theta energy: -100.657
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -1219.602822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.602822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.006125 (E_RNA)
where:
Base-Base interactions energy: -864.272
where: short stacking energy: -373.278
Base-Backbone interact. energy: -1.022
local terms energy: -355.712090
where:
bonds (distance) C4'-P energy: -58.280
bonds (distance) P-C4' energy: -65.717
flat angles C4'-P-C4' energy: -73.664
flat angles P-C4'-P energy: -51.698
tors. eta vs tors. theta energy: -106.353
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -1199.586522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.586522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.437697 (E_RNA)
where:
Base-Base interactions energy: -856.194
where: short stacking energy: -352.207
Base-Backbone interact. energy: 0.423
local terms energy: -344.666888
where:
bonds (distance) C4'-P energy: -58.769
bonds (distance) P-C4' energy: -56.568
flat angles C4'-P-C4' energy: -68.832
flat angles P-C4'-P energy: -51.222
tors. eta vs tors. theta energy: -109.276
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: 5, replica: 8
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -1160.502799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.502799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.613483 (E_RNA)
where:
Base-Base interactions energy: -832.340
where: short stacking energy: -349.865
Base-Backbone interact. energy: -1.985
local terms energy: -328.288618
where:
bonds (distance) C4'-P energy: -54.782
bonds (distance) P-C4' energy: -63.169
flat angles C4'-P-C4' energy: -70.775
flat angles P-C4'-P energy: -42.349
tors. eta vs tors. theta energy: -97.214
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -1144.802466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.802466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.792477 (E_RNA)
where:
Base-Base interactions energy: -814.352
where: short stacking energy: -332.970
Base-Backbone interact. energy: -0.078
local terms energy: -331.362590
where:
bonds (distance) C4'-P energy: -54.964
bonds (distance) P-C4' energy: -65.063
flat angles C4'-P-C4' energy: -62.616
flat angles P-C4'-P energy: -49.570
tors. eta vs tors. theta energy: -99.149
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: 9
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -1093.369376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.369376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.721591 (E_RNA)
where:
Base-Base interactions energy: -797.037
where: short stacking energy: -334.146
Base-Backbone interact. energy: 1.308
local terms energy: -298.992632
where:
bonds (distance) C4'-P energy: -54.558
bonds (distance) P-C4' energy: -57.767
flat angles C4'-P-C4' energy: -63.747
flat angles P-C4'-P energy: -32.821
tors. eta vs tors. theta energy: -90.100
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -1064.878879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.878879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.130668 (E_RNA)
where:
Base-Base interactions energy: -783.758
where: short stacking energy: -322.428
Base-Backbone interact. energy: -0.629
local terms energy: -281.743205
where:
bonds (distance) C4'-P energy: -50.085
bonds (distance) P-C4' energy: -41.353
flat angles C4'-P-C4' energy: -56.103
flat angles P-C4'-P energy: -43.517
tors. eta vs tors. theta energy: -90.685
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: 9, replica: 5
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -1027.819589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.819589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.300101 (E_RNA)
where:
Base-Base interactions energy: -762.510
where: short stacking energy: -306.356
Base-Backbone interact. energy: 2.837
local terms energy: -271.627263
where:
bonds (distance) C4'-P energy: -60.172
bonds (distance) P-C4' energy: -39.853
flat angles C4'-P-C4' energy: -60.318
flat angles P-C4'-P energy: -27.939
tors. eta vs tors. theta energy: -83.345
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: 10, replica: 1
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -975.520750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.520750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.349547 (E_RNA)
where:
Base-Base interactions energy: -721.231
where: short stacking energy: -302.467
Base-Backbone interact. energy: -0.331
local terms energy: -259.788161
where:
bonds (distance) C4'-P energy: -48.210
bonds (distance) P-C4' energy: -33.941
flat angles C4'-P-C4' energy: -55.243
flat angles P-C4'-P energy: -44.786
tors. eta vs tors. theta energy: -77.609
Dist. restrs. and SS energy: 5.829 (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: 4
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1246.760268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.760268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.367828 (E_RNA)
where:
Base-Base interactions energy: -920.350
where: short stacking energy: -371.346
Base-Backbone interact. energy: 0.427
local terms energy: -327.445218
where:
bonds (distance) C4'-P energy: -50.451
bonds (distance) P-C4' energy: -56.491
flat angles C4'-P-C4' energy: -69.059
flat angles P-C4'-P energy: -46.090
tors. eta vs tors. theta energy: -105.354
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: 10
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -1192.257710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.257710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.325559 (E_RNA)
where:
Base-Base interactions energy: -847.819
where: short stacking energy: -365.063
Base-Backbone interact. energy: -1.675
local terms energy: -343.831172
where:
bonds (distance) C4'-P energy: -56.168
bonds (distance) P-C4' energy: -54.786
flat angles C4'-P-C4' energy: -73.481
flat angles P-C4'-P energy: -57.199
tors. eta vs tors. theta energy: -102.198
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: 2
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -1198.084471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.084471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.802244 (E_RNA)
where:
Base-Base interactions energy: -856.000
where: short stacking energy: -364.007
Base-Backbone interact. energy: -0.665
local terms energy: -342.137265
where:
bonds (distance) C4'-P energy: -63.339
bonds (distance) P-C4' energy: -46.765
flat angles C4'-P-C4' energy: -73.080
flat angles P-C4'-P energy: -52.507
tors. eta vs tors. theta energy: -106.446
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: 4, replica: 6
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -1209.230315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.230315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.716817 (E_RNA)
where:
Base-Base interactions energy: -865.114
where: short stacking energy: -361.780
Base-Backbone interact. energy: -1.140
local terms energy: -343.462445
where:
bonds (distance) C4'-P energy: -50.263
bonds (distance) P-C4' energy: -63.220
flat angles C4'-P-C4' energy: -76.053
flat angles P-C4'-P energy: -45.678
tors. eta vs tors. theta energy: -108.248
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: 5, replica: 3
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -1166.242517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.242517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.825493 (E_RNA)
where:
Base-Base interactions energy: -843.873
where: short stacking energy: -345.953
Base-Backbone interact. energy: -0.270
local terms energy: -322.682508
where:
bonds (distance) C4'-P energy: -53.112
bonds (distance) P-C4' energy: -46.033
flat angles C4'-P-C4' energy: -71.851
flat angles P-C4'-P energy: -47.853
tors. eta vs tors. theta energy: -103.834
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: 8
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -1134.558549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.558549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.444903 (E_RNA)
where:
Base-Base interactions energy: -819.867
where: short stacking energy: -339.799
Base-Backbone interact. energy: -1.039
local terms energy: -316.538257
where:
bonds (distance) C4'-P energy: -54.040
bonds (distance) P-C4' energy: -52.860
flat angles C4'-P-C4' energy: -66.926
flat angles P-C4'-P energy: -49.277
tors. eta vs tors. theta energy: -93.436
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -1090.569940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.569940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.253612 (E_RNA)
where:
Base-Base interactions energy: -791.548
where: short stacking energy: -335.169
Base-Backbone interact. energy: 7.605
local terms energy: -307.310668
where:
bonds (distance) C4'-P energy: -52.613
bonds (distance) P-C4' energy: -55.517
flat angles C4'-P-C4' energy: -66.249
flat angles P-C4'-P energy: -42.128
tors. eta vs tors. theta energy: -90.803
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: 9
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -1065.774705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.774705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.950905 (E_RNA)
where:
Base-Base interactions energy: -774.930
where: short stacking energy: -333.380
Base-Backbone interact. energy: -1.450
local terms energy: -291.571029
where:
bonds (distance) C4'-P energy: -47.221
bonds (distance) P-C4' energy: -53.647
flat angles C4'-P-C4' energy: -61.364
flat angles P-C4'-P energy: -39.820
tors. eta vs tors. theta energy: -89.519
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -1006.416775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.416775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.180211 (E_RNA)
where:
Base-Base interactions energy: -711.520
where: short stacking energy: -286.102
Base-Backbone interact. energy: 0.357
local terms energy: -303.016816
where:
bonds (distance) C4'-P energy: -64.899
bonds (distance) P-C4' energy: -48.829
flat angles C4'-P-C4' energy: -60.183
flat angles P-C4'-P energy: -45.646
tors. eta vs tors. theta energy: -83.460
Dist. restrs. and SS energy: 7.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -1037.387943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.387943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.612667 (E_RNA)
where:
Base-Base interactions energy: -750.543
where: short stacking energy: -295.539
Base-Backbone interact. energy: 1.714
local terms energy: -289.784465
where:
bonds (distance) C4'-P energy: -49.655
bonds (distance) P-C4' energy: -54.529
flat angles C4'-P-C4' energy: -67.529
flat angles P-C4'-P energy: -36.411
tors. eta vs tors. theta energy: -81.661
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1241.986062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.986062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.576537 (E_RNA)
where:
Base-Base interactions energy: -892.508
where: short stacking energy: -380.626
Base-Backbone interact. energy: -0.905
local terms energy: -349.163353
where:
bonds (distance) C4'-P energy: -66.981
bonds (distance) P-C4' energy: -52.918
flat angles C4'-P-C4' energy: -76.439
flat angles P-C4'-P energy: -45.566
tors. eta vs tors. theta energy: -107.260
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1253.813975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.813975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.577195 (E_RNA)
where:
Base-Base interactions energy: -892.410
where: short stacking energy: -383.377
Base-Backbone interact. energy: -0.670
local terms energy: -361.497456
where:
bonds (distance) C4'-P energy: -61.127
bonds (distance) P-C4' energy: -62.558
flat angles C4'-P-C4' energy: -76.153
flat angles P-C4'-P energy: -52.322
tors. eta vs tors. theta energy: -109.338
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: 10
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -1191.608816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.608816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.064875 (E_RNA)
where:
Base-Base interactions energy: -850.657
where: short stacking energy: -353.360
Base-Backbone interact. energy: -1.268
local terms energy: -344.139789
where:
bonds (distance) C4'-P energy: -57.729
bonds (distance) P-C4' energy: -63.771
flat angles C4'-P-C4' energy: -65.817
flat angles P-C4'-P energy: -50.621
tors. eta vs tors. theta energy: -106.202
Dist. restrs. and SS energy: 4.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -1195.795301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.795301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.401302 (E_RNA)
where:
Base-Base interactions energy: -856.218
where: short stacking energy: -377.070
Base-Backbone interact. energy: -0.782
local terms energy: -339.401744
where:
bonds (distance) C4'-P energy: -55.656
bonds (distance) P-C4' energy: -61.300
flat angles C4'-P-C4' energy: -70.314
flat angles P-C4'-P energy: -47.276
tors. eta vs tors. theta energy: -104.857
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -1168.795177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.795177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.808261 (E_RNA)
where:
Base-Base interactions energy: -848.401
where: short stacking energy: -347.118
Base-Backbone interact. energy: -0.181
local terms energy: -321.225738
where:
bonds (distance) C4'-P energy: -53.491
bonds (distance) P-C4' energy: -54.743
flat angles C4'-P-C4' energy: -66.138
flat angles P-C4'-P energy: -39.444
tors. eta vs tors. theta energy: -107.410
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -1113.404652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.404652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.126377 (E_RNA)
where:
Base-Base interactions energy: -800.845
where: short stacking energy: -329.336
Base-Backbone interact. energy: -0.620
local terms energy: -314.661221
where:
bonds (distance) C4'-P energy: -57.746
bonds (distance) P-C4' energy: -53.282
flat angles C4'-P-C4' energy: -64.441
flat angles P-C4'-P energy: -49.075
tors. eta vs tors. theta energy: -90.118
Dist. restrs. and SS energy: 2.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -1065.880507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.880507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.409579 (E_RNA)
where:
Base-Base interactions energy: -782.999
where: short stacking energy: -340.899
Base-Backbone interact. energy: -0.344
local terms energy: -285.067322
where:
bonds (distance) C4'-P energy: -56.246
bonds (distance) P-C4' energy: -51.794
flat angles C4'-P-C4' energy: -54.465
flat angles P-C4'-P energy: -36.432
tors. eta vs tors. theta energy: -86.130
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: 8, replica: 9
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -1109.059771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.059771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.925440 (E_RNA)
where:
Base-Base interactions energy: -792.967
where: short stacking energy: -331.518
Base-Backbone interact. energy: -0.079
local terms energy: -317.879400
where:
bonds (distance) C4'-P energy: -62.599
bonds (distance) P-C4' energy: -60.871
flat angles C4'-P-C4' energy: -63.615
flat angles P-C4'-P energy: -41.476
tors. eta vs tors. theta energy: -89.319
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: 227
Temperature: 1.300000
Total energy: -1044.159306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.159306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.835213 (E_RNA)
where:
Base-Base interactions energy: -752.303
where: short stacking energy: -309.014
Base-Backbone interact. energy: -0.576
local terms energy: -292.956051
where:
bonds (distance) C4'-P energy: -54.199
bonds (distance) P-C4' energy: -54.484
flat angles C4'-P-C4' energy: -59.097
flat angles P-C4'-P energy: -39.734
tors. eta vs tors. theta energy: -85.442
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -1009.533771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.533771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.665318 (E_RNA)
where:
Base-Base interactions energy: -751.737
where: short stacking energy: -302.040
Base-Backbone interact. energy: -0.040
local terms energy: -258.888498
where:
bonds (distance) C4'-P energy: -40.024
bonds (distance) P-C4' energy: -48.655
flat angles C4'-P-C4' energy: -58.362
flat angles P-C4'-P energy: -33.783
tors. eta vs tors. theta energy: -78.065
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: 1, replica: 2
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -1254.829206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.829206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.104497 (E_RNA)
where:
Base-Base interactions energy: -885.187
where: short stacking energy: -375.021
Base-Backbone interact. energy: -0.564
local terms energy: -369.353432
where:
bonds (distance) C4'-P energy: -59.153
bonds (distance) P-C4' energy: -68.914
flat angles C4'-P-C4' energy: -72.711
flat angles P-C4'-P energy: -57.912
tors. eta vs tors. theta energy: -110.665
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -1242.598704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.598704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.803407 (E_RNA)
where:
Base-Base interactions energy: -885.238
where: short stacking energy: -378.316
Base-Backbone interact. energy: -0.902
local terms energy: -357.663853
where:
bonds (distance) C4'-P energy: -53.047
bonds (distance) P-C4' energy: -63.326
flat angles C4'-P-C4' energy: -77.183
flat angles P-C4'-P energy: -55.427
tors. eta vs tors. theta energy: -108.681
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -1195.329209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.329209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.508367 (E_RNA)
where:
Base-Base interactions energy: -866.121
where: short stacking energy: -366.407
Base-Backbone interact. energy: -0.080
local terms energy: -330.307231
where:
bonds (distance) C4'-P energy: -58.409
bonds (distance) P-C4' energy: -56.163
flat angles C4'-P-C4' energy: -65.158
flat angles P-C4'-P energy: -46.415
tors. eta vs tors. theta energy: -104.162
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: 4, replica: 10
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -1169.710753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.710753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.216201 (E_RNA)
where:
Base-Base interactions energy: -845.344
where: short stacking energy: -347.111
Base-Backbone interact. energy: 1.642
local terms energy: -326.514898
where:
bonds (distance) C4'-P energy: -58.374
bonds (distance) P-C4' energy: -63.069
flat angles C4'-P-C4' energy: -60.639
flat angles P-C4'-P energy: -49.509
tors. eta vs tors. theta energy: -94.925
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: 8
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -1129.771081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.771081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.891313 (E_RNA)
where:
Base-Base interactions energy: -803.379
where: short stacking energy: -343.324
Base-Backbone interact. energy: 4.444
local terms energy: -333.957066
where:
bonds (distance) C4'-P energy: -56.263
bonds (distance) P-C4' energy: -64.620
flat angles C4'-P-C4' energy: -70.599
flat angles P-C4'-P energy: -45.324
tors. eta vs tors. theta energy: -97.151
Dist. restrs. and SS energy: 3.120 (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: 3
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -1154.287850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.287850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.684313 (E_RNA)
where:
Base-Base interactions energy: -821.511
where: short stacking energy: -349.553
Base-Backbone interact. energy: -0.134
local terms energy: -334.038881
where:
bonds (distance) C4'-P energy: -54.383
bonds (distance) P-C4' energy: -59.931
flat angles C4'-P-C4' energy: -63.674
flat angles P-C4'-P energy: -44.823
tors. eta vs tors. theta energy: -111.228
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: 7, replica: 9
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -1087.788399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.788399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.671604 (E_RNA)
where:
Base-Base interactions energy: -787.844
where: short stacking energy: -323.020
Base-Backbone interact. energy: -2.092
local terms energy: -298.735570
where:
bonds (distance) C4'-P energy: -57.687
bonds (distance) P-C4' energy: -39.786
flat angles C4'-P-C4' energy: -66.832
flat angles P-C4'-P energy: -40.105
tors. eta vs tors. theta energy: -94.325
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: 8, replica: 7
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -1035.914493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.914493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.652430 (E_RNA)
where:
Base-Base interactions energy: -756.807
where: short stacking energy: -325.457
Base-Backbone interact. energy: 1.606
local terms energy: -289.450998
where:
bonds (distance) C4'-P energy: -53.167
bonds (distance) P-C4' energy: -31.466
flat angles C4'-P-C4' energy: -56.533
flat angles P-C4'-P energy: -52.960
tors. eta vs tors. theta energy: -95.325
Dist. restrs. and SS energy: 8.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -1011.449451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.449451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.530015 (E_RNA)
where:
Base-Base interactions energy: -757.707
where: short stacking energy: -296.301
Base-Backbone interact. energy: 2.589
local terms energy: -257.412370
where:
bonds (distance) C4'-P energy: -42.100
bonds (distance) P-C4' energy: -44.175
flat angles C4'-P-C4' energy: -59.731
flat angles P-C4'-P energy: -28.135
tors. eta vs tors. theta energy: -83.271
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: 10, replica: 5
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -1018.019039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.019039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.279469 (E_RNA)
where:
Base-Base interactions energy: -754.187
where: short stacking energy: -308.646
Base-Backbone interact. energy: -0.829
local terms energy: -264.264007
where:
bonds (distance) C4'-P energy: -35.163
bonds (distance) P-C4' energy: -47.155
flat angles C4'-P-C4' energy: -58.659
flat angles P-C4'-P energy: -43.197
tors. eta vs tors. theta energy: -80.090
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: 2
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1249.669019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.669019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.440300 (E_RNA)
where:
Base-Base interactions energy: -886.187
where: short stacking energy: -374.184
Base-Backbone interact. energy: -0.333
local terms energy: -363.921015
where:
bonds (distance) C4'-P energy: -58.623
bonds (distance) P-C4' energy: -65.515
flat angles C4'-P-C4' energy: -76.028
flat angles P-C4'-P energy: -50.057
tors. eta vs tors. theta energy: -113.699
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -1223.653795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.653795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.078377 (E_RNA)
where:
Base-Base interactions energy: -885.656
where: short stacking energy: -382.855
Base-Backbone interact. energy: -0.891
local terms energy: -337.531130
where:
bonds (distance) C4'-P energy: -54.299
bonds (distance) P-C4' energy: -56.333
flat angles C4'-P-C4' energy: -74.698
flat angles P-C4'-P energy: -46.846
tors. eta vs tors. theta energy: -105.356
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: 3, replica: 4
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -1206.204071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.204071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.830522 (E_RNA)
where:
Base-Base interactions energy: -863.393
where: short stacking energy: -350.000
Base-Backbone interact. energy: -0.299
local terms energy: -343.138524
where:
bonds (distance) C4'-P energy: -53.385
bonds (distance) P-C4' energy: -63.463
flat angles C4'-P-C4' energy: -71.024
flat angles P-C4'-P energy: -49.684
tors. eta vs tors. theta energy: -105.582
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: 10
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -1171.864421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.864421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.583146 (E_RNA)
where:
Base-Base interactions energy: -844.941
where: short stacking energy: -373.923
Base-Backbone interact. energy: -2.094
local terms energy: -326.548397
where:
bonds (distance) C4'-P energy: -55.416
bonds (distance) P-C4' energy: -65.093
flat angles C4'-P-C4' energy: -65.680
flat angles P-C4'-P energy: -47.273
tors. eta vs tors. theta energy: -93.086
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -1143.505377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.505377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.243042 (E_RNA)
where:
Base-Base interactions energy: -823.398
where: short stacking energy: -340.868
Base-Backbone interact. energy: -1.154
local terms energy: -320.690215
where:
bonds (distance) C4'-P energy: -53.814
bonds (distance) P-C4' energy: -54.372
flat angles C4'-P-C4' energy: -65.945
flat angles P-C4'-P energy: -50.414
tors. eta vs tors. theta energy: -96.146
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -1156.667438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.667438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.378435 (E_RNA)
where:
Base-Base interactions energy: -824.321
where: short stacking energy: -340.298
Base-Backbone interact. energy: -0.176
local terms energy: -332.881471
where:
bonds (distance) C4'-P energy: -55.415
bonds (distance) P-C4' energy: -50.808
flat angles C4'-P-C4' energy: -73.772
flat angles P-C4'-P energy: -48.457
tors. eta vs tors. theta energy: -104.429
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: 229
Temperature: 1.200000
Total energy: -1083.947098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.947098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.667419 (E_RNA)
where:
Base-Base interactions energy: -797.583
where: short stacking energy: -329.156
Base-Backbone interact. energy: -0.881
local terms energy: -286.203488
where:
bonds (distance) C4'-P energy: -32.307
bonds (distance) P-C4' energy: -57.904
flat angles C4'-P-C4' energy: -62.961
flat angles P-C4'-P energy: -43.221
tors. eta vs tors. theta energy: -89.810
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -1043.265166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.265166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.896848 (E_RNA)
where:
Base-Base interactions energy: -744.590
where: short stacking energy: -310.218
Base-Backbone interact. energy: -0.568
local terms energy: -299.738077
where:
bonds (distance) C4'-P energy: -56.118
bonds (distance) P-C4' energy: -62.306
flat angles C4'-P-C4' energy: -54.338
flat angles P-C4'-P energy: -39.812
tors. eta vs tors. theta energy: -87.164
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -993.002727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.002727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.697370 (E_RNA)
where:
Base-Base interactions energy: -710.677
where: short stacking energy: -300.834
Base-Backbone interact. energy: 0.989
local terms energy: -288.009345
where:
bonds (distance) C4'-P energy: -44.251
bonds (distance) P-C4' energy: -56.477
flat angles C4'-P-C4' energy: -66.812
flat angles P-C4'-P energy: -38.577
tors. eta vs tors. theta energy: -81.893
Dist. restrs. and SS energy: 4.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -1008.332991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.332991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.783045 (E_RNA)
where:
Base-Base interactions energy: -737.202
where: short stacking energy: -296.219
Base-Backbone interact. energy: -1.789
local terms energy: -270.792220
where:
bonds (distance) C4'-P energy: -34.588
bonds (distance) P-C4' energy: -53.916
flat angles C4'-P-C4' energy: -63.299
flat angles P-C4'-P energy: -40.665
tors. eta vs tors. theta energy: -78.324
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: 1, replica: 2
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1270.118400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.118400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.393500 (E_RNA)
where:
Base-Base interactions energy: -888.599
where: short stacking energy: -385.463
Base-Backbone interact. energy: -1.191
local terms energy: -381.602995
where:
bonds (distance) C4'-P energy: -69.976
bonds (distance) P-C4' energy: -68.899
flat angles C4'-P-C4' energy: -77.672
flat angles P-C4'-P energy: -53.415
tors. eta vs tors. theta energy: -111.641
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: 6
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1243.240089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.240089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.829663 (E_RNA)
where:
Base-Base interactions energy: -882.175
where: short stacking energy: -382.800
Base-Backbone interact. energy: -0.080
local terms energy: -361.574663
where:
bonds (distance) C4'-P energy: -65.605
bonds (distance) P-C4' energy: -57.789
flat angles C4'-P-C4' energy: -74.006
flat angles P-C4'-P energy: -49.055
tors. eta vs tors. theta energy: -115.119
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -1183.776799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.776799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.076615 (E_RNA)
where:
Base-Base interactions energy: -850.436
where: short stacking energy: -354.372
Base-Backbone interact. energy: -1.586
local terms energy: -333.054244
where:
bonds (distance) C4'-P energy: -55.998
bonds (distance) P-C4' energy: -62.304
flat angles C4'-P-C4' energy: -72.103
flat angles P-C4'-P energy: -44.212
tors. eta vs tors. theta energy: -98.437
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: 4, replica: 4
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -1174.084120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.084120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.768900 (E_RNA)
where:
Base-Base interactions energy: -848.508
where: short stacking energy: -359.691
Base-Backbone interact. energy: -0.413
local terms energy: -325.848023
where:
bonds (distance) C4'-P energy: -46.785
bonds (distance) P-C4' energy: -54.998
flat angles C4'-P-C4' energy: -71.467
flat angles P-C4'-P energy: -49.493
tors. eta vs tors. theta energy: -103.105
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: 3
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -1167.762997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.762997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.660822 (E_RNA)
where:
Base-Base interactions energy: -828.295
where: short stacking energy: -353.158
Base-Backbone interact. energy: -0.711
local terms energy: -339.655466
where:
bonds (distance) C4'-P energy: -62.765
bonds (distance) P-C4' energy: -56.600
flat angles C4'-P-C4' energy: -67.403
flat angles P-C4'-P energy: -46.588
tors. eta vs tors. theta energy: -106.299
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -1111.047381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.047381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.079812 (E_RNA)
where:
Base-Base interactions energy: -802.002
where: short stacking energy: -323.822
Base-Backbone interact. energy: 0.731
local terms energy: -313.808802
where:
bonds (distance) C4'-P energy: -58.285
bonds (distance) P-C4' energy: -64.150
flat angles C4'-P-C4' energy: -60.926
flat angles P-C4'-P energy: -33.814
tors. eta vs tors. theta energy: -96.634
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: 7, replica: 7
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -1088.495277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.495277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.233792 (E_RNA)
where:
Base-Base interactions energy: -795.021
where: short stacking energy: -326.895
Base-Backbone interact. energy: 1.710
local terms energy: -295.923637
where:
bonds (distance) C4'-P energy: -49.980
bonds (distance) P-C4' energy: -57.301
flat angles C4'-P-C4' energy: -59.899
flat angles P-C4'-P energy: -38.281
tors. eta vs tors. theta energy: -90.462
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: 8, replica: 9
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -1073.261454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.261454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.839710 (E_RNA)
where:
Base-Base interactions energy: -776.759
where: short stacking energy: -338.032
Base-Backbone interact. energy: -2.054
local terms energy: -296.026565
where:
bonds (distance) C4'-P energy: -51.076
bonds (distance) P-C4' energy: -55.604
flat angles C4'-P-C4' energy: -55.563
flat angles P-C4'-P energy: -46.201
tors. eta vs tors. theta energy: -87.582
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -1058.349432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.349432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.638118 (E_RNA)
where:
Base-Base interactions energy: -776.405
where: short stacking energy: -324.687
Base-Backbone interact. energy: -1.476
local terms energy: -280.757293
where:
bonds (distance) C4'-P energy: -50.671
bonds (distance) P-C4' energy: -41.882
flat angles C4'-P-C4' energy: -58.526
flat angles P-C4'-P energy: -35.298
tors. eta vs tors. theta energy: -94.380
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: 10, replica: 1
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -1008.736567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.736567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.510167 (E_RNA)
where:
Base-Base interactions energy: -726.875
where: short stacking energy: -300.550
Base-Backbone interact. energy: -1.380
local terms energy: -282.255256
where:
bonds (distance) C4'-P energy: -43.744
bonds (distance) P-C4' energy: -56.530
flat angles C4'-P-C4' energy: -58.571
flat angles P-C4'-P energy: -33.871
tors. eta vs tors. theta energy: -89.540
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: 1, replica: 2
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1244.129647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.129647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.523203 (E_RNA)
where:
Base-Base interactions energy: -897.556
where: short stacking energy: -381.434
Base-Backbone interact. energy: -0.139
local terms energy: -346.828814
where:
bonds (distance) C4'-P energy: -62.187
bonds (distance) P-C4' energy: -54.581
flat angles C4'-P-C4' energy: -68.929
flat angles P-C4'-P energy: -52.135
tors. eta vs tors. theta energy: -108.997
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: 2, replica: 6
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1236.871300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.871300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.692606 (E_RNA)
where:
Base-Base interactions energy: -895.842
where: short stacking energy: -384.421
Base-Backbone interact. energy: -0.117
local terms energy: -341.733945
where:
bonds (distance) C4'-P energy: -42.733
bonds (distance) P-C4' energy: -60.106
flat angles C4'-P-C4' energy: -73.195
flat angles P-C4'-P energy: -54.023
tors. eta vs tors. theta energy: -111.677
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: 10
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -1180.349037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.349037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.522965 (E_RNA)
where:
Base-Base interactions energy: -855.832
where: short stacking energy: -369.772
Base-Backbone interact. energy: 4.445
local terms energy: -330.135790
where:
bonds (distance) C4'-P energy: -56.046
bonds (distance) P-C4' energy: -60.844
flat angles C4'-P-C4' energy: -65.814
flat angles P-C4'-P energy: -46.850
tors. eta vs tors. theta energy: -100.582
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -1191.288199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.288199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.449014 (E_RNA)
where:
Base-Base interactions energy: -856.893
where: short stacking energy: -372.985
Base-Backbone interact. energy: -0.301
local terms energy: -335.254397
where:
bonds (distance) C4'-P energy: -51.770
bonds (distance) P-C4' energy: -50.741
flat angles C4'-P-C4' energy: -72.750
flat angles P-C4'-P energy: -49.624
tors. eta vs tors. theta energy: -110.370
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: 4
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -1172.079392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.079392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.998694 (E_RNA)
where:
Base-Base interactions energy: -842.677
where: short stacking energy: -355.064
Base-Backbone interact. energy: 0.653
local terms energy: -330.974026
where:
bonds (distance) C4'-P energy: -57.802
bonds (distance) P-C4' energy: -61.267
flat angles C4'-P-C4' energy: -68.537
flat angles P-C4'-P energy: -41.960
tors. eta vs tors. theta energy: -101.407
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: 7
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -1093.524869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.524869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.401826 (E_RNA)
where:
Base-Base interactions energy: -790.802
where: short stacking energy: -350.442
Base-Backbone interact. energy: 3.679
local terms energy: -308.279413
where:
bonds (distance) C4'-P energy: -41.459
bonds (distance) P-C4' energy: -58.480
flat angles C4'-P-C4' energy: -66.696
flat angles P-C4'-P energy: -44.729
tors. eta vs tors. theta energy: -96.916
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -1082.053338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.053338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.004743 (E_RNA)
where:
Base-Base interactions energy: -768.376
where: short stacking energy: -329.141
Base-Backbone interact. energy: -4.017
local terms energy: -311.610824
where:
bonds (distance) C4'-P energy: -40.155
bonds (distance) P-C4' energy: -59.907
flat angles C4'-P-C4' energy: -68.545
flat angles P-C4'-P energy: -49.647
tors. eta vs tors. theta energy: -93.357
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -1059.179292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.179292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.438995 (E_RNA)
where:
Base-Base interactions energy: -760.782
where: short stacking energy: -321.331
Base-Backbone interact. energy: 0.750
local terms energy: -300.407424
where:
bonds (distance) C4'-P energy: -53.988
bonds (distance) P-C4' energy: -41.321
flat angles C4'-P-C4' energy: -61.654
flat angles P-C4'-P energy: -51.173
tors. eta vs tors. theta energy: -92.271
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: 9, replica: 9
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -1028.250930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.250930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.568492 (E_RNA)
where:
Base-Base interactions energy: -753.995
where: short stacking energy: -314.579
Base-Backbone interact. energy: 0.570
local terms energy: -276.144302
where:
bonds (distance) C4'-P energy: -41.948
bonds (distance) P-C4' energy: -43.927
flat angles C4'-P-C4' energy: -66.717
flat angles P-C4'-P energy: -36.158
tors. eta vs tors. theta energy: -87.393
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: 10, replica: 1
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -975.234417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.234417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.192297 (E_RNA)
where:
Base-Base interactions energy: -699.655
where: short stacking energy: -276.928
Base-Backbone interact. energy: -0.573
local terms energy: -275.965074
where:
bonds (distance) C4'-P energy: -53.285
bonds (distance) P-C4' energy: -54.765
flat angles C4'-P-C4' energy: -56.810
flat angles P-C4'-P energy: -27.577
tors. eta vs tors. theta energy: -83.528
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: 1, replica: 2
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1247.370986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.370986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.841609 (E_RNA)
where:
Base-Base interactions energy: -879.673
where: short stacking energy: -379.206
Base-Backbone interact. energy: -0.311
local terms energy: -367.857367
where:
bonds (distance) C4'-P energy: -62.884
bonds (distance) P-C4' energy: -66.108
flat angles C4'-P-C4' energy: -75.971
flat angles P-C4'-P energy: -50.549
tors. eta vs tors. theta energy: -112.345
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: 6
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -1248.035679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.035679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.534011 (E_RNA)
where:
Base-Base interactions energy: -889.889
where: short stacking energy: -372.576
Base-Backbone interact. energy: -3.882
local terms energy: -354.763354
where:
bonds (distance) C4'-P energy: -68.367
bonds (distance) P-C4' energy: -52.362
flat angles C4'-P-C4' energy: -77.136
flat angles P-C4'-P energy: -48.531
tors. eta vs tors. theta energy: -108.367
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: 3
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -1217.753736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.753736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.559085 (E_RNA)
where:
Base-Base interactions energy: -854.680
where: short stacking energy: -353.069
Base-Backbone interact. energy: -0.615
local terms energy: -363.264008
where:
bonds (distance) C4'-P energy: -71.350
bonds (distance) P-C4' energy: -56.228
flat angles C4'-P-C4' energy: -67.879
flat angles P-C4'-P energy: -57.062
tors. eta vs tors. theta energy: -110.745
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -1158.093025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.093025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.593137 (E_RNA)
where:
Base-Base interactions energy: -837.870
where: short stacking energy: -352.456
Base-Backbone interact. energy: -0.870
local terms energy: -320.853130
where:
bonds (distance) C4'-P energy: -55.789
bonds (distance) P-C4' energy: -56.633
flat angles C4'-P-C4' energy: -65.434
flat angles P-C4'-P energy: -37.451
tors. eta vs tors. theta energy: -105.546
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -1187.562611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.562611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.400120 (E_RNA)
where:
Base-Base interactions energy: -850.088
where: short stacking energy: -366.995
Base-Backbone interact. energy: -1.010
local terms energy: -337.302205
where:
bonds (distance) C4'-P energy: -52.700
bonds (distance) P-C4' energy: -65.038
flat angles C4'-P-C4' energy: -67.947
flat angles P-C4'-P energy: -43.396
tors. eta vs tors. theta energy: -108.221
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: 6, replica: 7
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -1106.192957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.192957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.858987 (E_RNA)
where:
Base-Base interactions energy: -800.961
where: short stacking energy: -349.610
Base-Backbone interact. energy: 3.726
local terms energy: -310.624121
where:
bonds (distance) C4'-P energy: -60.651
bonds (distance) P-C4' energy: -51.134
flat angles C4'-P-C4' energy: -63.443
flat angles P-C4'-P energy: -41.174
tors. eta vs tors. theta energy: -94.222
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: 7, replica: 8
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -1103.008663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.008663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.633433 (E_RNA)
where:
Base-Base interactions energy: -783.949
where: short stacking energy: -319.025
Base-Backbone interact. energy: -3.048
local terms energy: -317.636824
where:
bonds (distance) C4'-P energy: -56.921
bonds (distance) P-C4' energy: -58.783
flat angles C4'-P-C4' energy: -65.943
flat angles P-C4'-P energy: -43.760
tors. eta vs tors. theta energy: -92.230
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -1067.184543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.184543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.247688 (E_RNA)
where:
Base-Base interactions energy: -784.821
where: short stacking energy: -315.334
Base-Backbone interact. energy: -0.924
local terms energy: -282.502294
where:
bonds (distance) C4'-P energy: -45.347
bonds (distance) P-C4' energy: -53.837
flat angles C4'-P-C4' energy: -64.770
flat angles P-C4'-P energy: -36.528
tors. eta vs tors. theta energy: -82.020
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: 9
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -1014.647555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.647555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.353614 (E_RNA)
where:
Base-Base interactions energy: -757.453
where: short stacking energy: -302.032
Base-Backbone interact. energy: -1.752
local terms energy: -256.148478
where:
bonds (distance) C4'-P energy: -44.469
bonds (distance) P-C4' energy: -47.543
flat angles C4'-P-C4' energy: -48.476
flat angles P-C4'-P energy: -34.615
tors. eta vs tors. theta energy: -81.046
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: 1
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -1000.728277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.728277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.984317 (E_RNA)
where:
Base-Base interactions energy: -732.598
where: short stacking energy: -296.883
Base-Backbone interact. energy: -1.913
local terms energy: -270.472962
where:
bonds (distance) C4'-P energy: -52.992
bonds (distance) P-C4' energy: -36.170
flat angles C4'-P-C4' energy: -55.970
flat angles P-C4'-P energy: -41.747
tors. eta vs tors. theta energy: -83.594
Dist. restrs. and SS energy: 4.256 (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: 233
Temperature: 0.900000
Total energy: -1262.658007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.658007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.193693 (E_RNA)
where:
Base-Base interactions energy: -904.129
where: short stacking energy: -379.135
Base-Backbone interact. energy: -1.233
local terms energy: -357.831074
where:
bonds (distance) C4'-P energy: -61.792
bonds (distance) P-C4' energy: -59.303
flat angles C4'-P-C4' energy: -67.738
flat angles P-C4'-P energy: -53.401
tors. eta vs tors. theta energy: -115.597
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -1240.994973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.994973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.645348 (E_RNA)
where:
Base-Base interactions energy: -880.365
where: short stacking energy: -379.836
Base-Backbone interact. energy: -1.058
local terms energy: -360.222278
where:
bonds (distance) C4'-P energy: -67.618
bonds (distance) P-C4' energy: -62.012
flat angles C4'-P-C4' energy: -70.838
flat angles P-C4'-P energy: -47.006
tors. eta vs tors. theta energy: -112.749
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: 3, replica: 3
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -1200.594249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.594249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.358399 (E_RNA)
where:
Base-Base interactions energy: -877.123
where: short stacking energy: -363.126
Base-Backbone interact. energy: -0.787
local terms energy: -323.448243
where:
bonds (distance) C4'-P energy: -54.802
bonds (distance) P-C4' energy: -47.860
flat angles C4'-P-C4' energy: -72.179
flat angles P-C4'-P energy: -45.857
tors. eta vs tors. theta energy: -102.751
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: 4, replica: 10
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -1176.446945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.446945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.270662 (E_RNA)
where:
Base-Base interactions energy: -842.081
where: short stacking energy: -355.754
Base-Backbone interact. energy: -1.457
local terms energy: -336.732630
where:
bonds (distance) C4'-P energy: -59.268
bonds (distance) P-C4' energy: -55.944
flat angles C4'-P-C4' energy: -68.348
flat angles P-C4'-P energy: -54.462
tors. eta vs tors. theta energy: -98.710
Dist. restrs. and SS energy: 3.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -1186.223418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.223418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.966584 (E_RNA)
where:
Base-Base interactions energy: -844.774
where: short stacking energy: -363.762
Base-Backbone interact. energy: -0.624
local terms energy: -341.568757
where:
bonds (distance) C4'-P energy: -62.944
bonds (distance) P-C4' energy: -58.560
flat angles C4'-P-C4' energy: -68.664
flat angles P-C4'-P energy: -37.598
tors. eta vs tors. theta energy: -113.802
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: 6, replica: 7
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -1120.573662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.573662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.877466 (E_RNA)
where:
Base-Base interactions energy: -808.195
where: short stacking energy: -344.866
Base-Backbone interact. energy: -2.050
local terms energy: -311.632538
where:
bonds (distance) C4'-P energy: -58.196
bonds (distance) P-C4' energy: -52.757
flat angles C4'-P-C4' energy: -70.944
flat angles P-C4'-P energy: -39.002
tors. eta vs tors. theta energy: -90.734
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: 7, replica: 8
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -1081.155293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.155293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.879256 (E_RNA)
where:
Base-Base interactions energy: -794.903
where: short stacking energy: -322.683
Base-Backbone interact. energy: -0.985
local terms energy: -286.990877
where:
bonds (distance) C4'-P energy: -42.972
bonds (distance) P-C4' energy: -46.577
flat angles C4'-P-C4' energy: -63.219
flat angles P-C4'-P energy: -38.406
tors. eta vs tors. theta energy: -95.817
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -1041.094218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.094218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.209393 (E_RNA)
where:
Base-Base interactions energy: -772.313
where: short stacking energy: -305.443
Base-Backbone interact. energy: 0.384
local terms energy: -270.280608
where:
bonds (distance) C4'-P energy: -37.537
bonds (distance) P-C4' energy: -46.314
flat angles C4'-P-C4' energy: -66.271
flat angles P-C4'-P energy: -41.016
tors. eta vs tors. theta energy: -79.142
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -1022.274775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.274775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.991310 (E_RNA)
where:
Base-Base interactions energy: -738.895
where: short stacking energy: -308.948
Base-Backbone interact. energy: 1.148
local terms energy: -286.244223
where:
bonds (distance) C4'-P energy: -52.168
bonds (distance) P-C4' energy: -59.828
flat angles C4'-P-C4' energy: -57.245
flat angles P-C4'-P energy: -30.014
tors. eta vs tors. theta energy: -86.989
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: 10, replica: 1
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -968.433061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.433061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.801086 (E_RNA)
where:
Base-Base interactions energy: -707.034
where: short stacking energy: -295.670
Base-Backbone interact. energy: 0.599
local terms energy: -267.365476
where:
bonds (distance) C4'-P energy: -48.315
bonds (distance) P-C4' energy: -49.633
flat angles C4'-P-C4' energy: -53.792
flat angles P-C4'-P energy: -29.127
tors. eta vs tors. theta energy: -86.498
Dist. restrs. and SS energy: 5.368 (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: 2
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1268.824097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.824097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.301091 (E_RNA)
where:
Base-Base interactions energy: -900.432
where: short stacking energy: -375.303
Base-Backbone interact. energy: 0.327
local terms energy: -369.195938
where:
bonds (distance) C4'-P energy: -60.886
bonds (distance) P-C4' energy: -64.968
flat angles C4'-P-C4' energy: -73.771
flat angles P-C4'-P energy: -55.185
tors. eta vs tors. theta energy: -114.386
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: 2, replica: 6
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1232.181067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.181067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.615465 (E_RNA)
where:
Base-Base interactions energy: -890.418
where: short stacking energy: -374.018
Base-Backbone interact. energy: -0.658
local terms energy: -341.539216
where:
bonds (distance) C4'-P energy: -53.994
bonds (distance) P-C4' energy: -50.938
flat angles C4'-P-C4' energy: -78.667
flat angles P-C4'-P energy: -47.921
tors. eta vs tors. theta energy: -110.019
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: 3, replica: 3
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -1212.223226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.223226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.759349 (E_RNA)
where:
Base-Base interactions energy: -875.356
where: short stacking energy: -370.790
Base-Backbone interact. energy: -1.034
local terms energy: -336.369254
where:
bonds (distance) C4'-P energy: -63.024
bonds (distance) P-C4' energy: -57.763
flat angles C4'-P-C4' energy: -62.412
flat angles P-C4'-P energy: -52.178
tors. eta vs tors. theta energy: -100.991
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: 234
Temperature: 1.050000
Total energy: -1156.837115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.837115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.614012 (E_RNA)
where:
Base-Base interactions energy: -829.917
where: short stacking energy: -334.224
Base-Backbone interact. energy: 0.246
local terms energy: -327.943179
where:
bonds (distance) C4'-P energy: -60.668
bonds (distance) P-C4' energy: -56.772
flat angles C4'-P-C4' energy: -61.872
flat angles P-C4'-P energy: -52.997
tors. eta vs tors. theta energy: -95.635
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: 5, replica: 4
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -1152.083882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.083882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.041421 (E_RNA)
where:
Base-Base interactions energy: -817.694
where: short stacking energy: -333.292
Base-Backbone interact. energy: -0.541
local terms energy: -334.806409
where:
bonds (distance) C4'-P energy: -57.256
bonds (distance) P-C4' energy: -57.277
flat angles C4'-P-C4' energy: -72.888
flat angles P-C4'-P energy: -48.314
tors. eta vs tors. theta energy: -99.071
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: 7
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -1100.740053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.740053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.843043 (E_RNA)
where:
Base-Base interactions energy: -804.276
where: short stacking energy: -325.012
Base-Backbone interact. energy: -1.869
local terms energy: -295.698325
where:
bonds (distance) C4'-P energy: -46.260
bonds (distance) P-C4' energy: -49.551
flat angles C4'-P-C4' energy: -62.892
flat angles P-C4'-P energy: -45.965
tors. eta vs tors. theta energy: -91.031
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: 8
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -1074.585437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.585437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.655702 (E_RNA)
where:
Base-Base interactions energy: -780.424
where: short stacking energy: -327.827
Base-Backbone interact. energy: -0.377
local terms energy: -295.854756
where:
bonds (distance) C4'-P energy: -57.420
bonds (distance) P-C4' energy: -36.386
flat angles C4'-P-C4' energy: -63.217
flat angles P-C4'-P energy: -43.567
tors. eta vs tors. theta energy: -95.266
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: 8, replica: 9
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -1056.227352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.227352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.073545 (E_RNA)
where:
Base-Base interactions energy: -773.222
where: short stacking energy: -319.828
Base-Backbone interact. energy: -0.323
local terms energy: -284.529073
where:
bonds (distance) C4'-P energy: -50.990
bonds (distance) P-C4' energy: -49.713
flat angles C4'-P-C4' energy: -60.879
flat angles P-C4'-P energy: -37.185
tors. eta vs tors. theta energy: -85.762
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: 9, replica: 5
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -1053.498500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.498500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.201370 (E_RNA)
where:
Base-Base interactions energy: -763.777
where: short stacking energy: -313.872
Base-Backbone interact. energy: 1.680
local terms energy: -292.104562
where:
bonds (distance) C4'-P energy: -53.976
bonds (distance) P-C4' energy: -55.184
flat angles C4'-P-C4' energy: -60.276
flat angles P-C4'-P energy: -38.315
tors. eta vs tors. theta energy: -84.354
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: 1
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -968.254547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.254547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.124982 (E_RNA)
where:
Base-Base interactions energy: -713.336
where: short stacking energy: -280.288
Base-Backbone interact. energy: -1.228
local terms energy: -255.561421
where:
bonds (distance) C4'-P energy: -37.999
bonds (distance) P-C4' energy: -36.343
flat angles C4'-P-C4' energy: -58.664
flat angles P-C4'-P energy: -43.404
tors. eta vs tors. theta energy: -79.151
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1258.836626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.836626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.185752 (E_RNA)
where:
Base-Base interactions energy: -904.268
where: short stacking energy: -388.862
Base-Backbone interact. energy: 3.156
local terms energy: -358.073467
where:
bonds (distance) C4'-P energy: -49.487
bonds (distance) P-C4' energy: -65.468
flat angles C4'-P-C4' energy: -77.014
flat angles P-C4'-P energy: -53.850
tors. eta vs tors. theta energy: -112.255
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: 6
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -1245.258083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.258083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.952816 (E_RNA)
where:
Base-Base interactions energy: -887.391
where: short stacking energy: -378.527
Base-Backbone interact. energy: -1.793
local terms energy: -356.767839
where:
bonds (distance) C4'-P energy: -56.165
bonds (distance) P-C4' energy: -62.444
flat angles C4'-P-C4' energy: -74.932
flat angles P-C4'-P energy: -53.582
tors. eta vs tors. theta energy: -109.646
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: 3
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -1228.332894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.332894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.631433 (E_RNA)
where:
Base-Base interactions energy: -870.328
where: short stacking energy: -370.491
Base-Backbone interact. energy: -0.404
local terms energy: -357.898910
where:
bonds (distance) C4'-P energy: -65.484
bonds (distance) P-C4' energy: -69.012
flat angles C4'-P-C4' energy: -68.810
flat angles P-C4'-P energy: -46.313
tors. eta vs tors. theta energy: -108.281
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -1195.299403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.299403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.393504 (E_RNA)
where:
Base-Base interactions energy: -860.556
where: short stacking energy: -369.608
Base-Backbone interact. energy: -1.076
local terms energy: -334.761181
where:
bonds (distance) C4'-P energy: -50.859
bonds (distance) P-C4' energy: -58.125
flat angles C4'-P-C4' energy: -75.125
flat angles P-C4'-P energy: -40.145
tors. eta vs tors. theta energy: -110.506
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: 5, replica: 10
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -1137.536413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.536413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.219928 (E_RNA)
where:
Base-Base interactions energy: -823.328
where: short stacking energy: -343.783
Base-Backbone interact. energy: -0.081
local terms energy: -314.810249
where:
bonds (distance) C4'-P energy: -46.038
bonds (distance) P-C4' energy: -56.861
flat angles C4'-P-C4' energy: -66.234
flat angles P-C4'-P energy: -44.773
tors. eta vs tors. theta energy: -100.904
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: 6, replica: 8
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -1120.817274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.817274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.560660 (E_RNA)
where:
Base-Base interactions energy: -811.996
where: short stacking energy: -352.647
Base-Backbone interact. energy: 0.681
local terms energy: -310.245958
where:
bonds (distance) C4'-P energy: -56.211
bonds (distance) P-C4' energy: -45.392
flat angles C4'-P-C4' energy: -68.315
flat angles P-C4'-P energy: -38.935
tors. eta vs tors. theta energy: -101.393
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: 7
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -1101.555584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.555584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.998539 (E_RNA)
where:
Base-Base interactions energy: -786.200
where: short stacking energy: -327.109
Base-Backbone interact. energy: -3.148
local terms energy: -312.650477
where:
bonds (distance) C4'-P energy: -49.898
bonds (distance) P-C4' energy: -61.211
flat angles C4'-P-C4' energy: -67.168
flat angles P-C4'-P energy: -38.602
tors. eta vs tors. theta energy: -95.771
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -1069.295139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.295139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.905571 (E_RNA)
where:
Base-Base interactions energy: -763.787
where: short stacking energy: -313.099
Base-Backbone interact. energy: 0.905
local terms energy: -308.023161
where:
bonds (distance) C4'-P energy: -58.020
bonds (distance) P-C4' energy: -43.570
flat angles C4'-P-C4' energy: -62.986
flat angles P-C4'-P energy: -49.286
tors. eta vs tors. theta energy: -94.162
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -1006.426348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.426348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.006274 (E_RNA)
where:
Base-Base interactions energy: -756.671
where: short stacking energy: -300.833
Base-Backbone interact. energy: -0.524
local terms energy: -250.810490
where:
bonds (distance) C4'-P energy: -44.244
bonds (distance) P-C4' energy: -44.688
flat angles C4'-P-C4' energy: -51.206
flat angles P-C4'-P energy: -34.266
tors. eta vs tors. theta energy: -76.406
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -997.301781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.301781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.020864 (E_RNA)
where:
Base-Base interactions energy: -740.622
where: short stacking energy: -304.730
Base-Backbone interact. energy: -1.169
local terms energy: -260.230500
where:
bonds (distance) C4'-P energy: -44.789
bonds (distance) P-C4' energy: -51.098
flat angles C4'-P-C4' energy: -53.514
flat angles P-C4'-P energy: -23.504
tors. eta vs tors. theta energy: -87.326
Dist. restrs. and SS energy: 4.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1253.045429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.045429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.148830 (E_RNA)
where:
Base-Base interactions energy: -904.359
where: short stacking energy: -379.634
Base-Backbone interact. energy: -1.019
local terms energy: -347.771097
where:
bonds (distance) C4'-P energy: -53.930
bonds (distance) P-C4' energy: -64.157
flat angles C4'-P-C4' energy: -66.860
flat angles P-C4'-P energy: -52.483
tors. eta vs tors. theta energy: -110.340
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -1235.128524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.128524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.519700 (E_RNA)
where:
Base-Base interactions energy: -886.701
where: short stacking energy: -379.257
Base-Backbone interact. energy: -1.509
local terms energy: -348.309584
where:
bonds (distance) C4'-P energy: -54.395
bonds (distance) P-C4' energy: -55.203
flat angles C4'-P-C4' energy: -74.981
flat angles P-C4'-P energy: -53.426
tors. eta vs tors. theta energy: -110.303
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -1217.391165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.391165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.125000 (E_RNA)
where:
Base-Base interactions energy: -887.902
where: short stacking energy: -363.458
Base-Backbone interact. energy: -0.033
local terms energy: -330.189779
where:
bonds (distance) C4'-P energy: -63.804
bonds (distance) P-C4' energy: -41.327
flat angles C4'-P-C4' energy: -72.920
flat angles P-C4'-P energy: -46.382
tors. eta vs tors. theta energy: -105.757
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -1182.981337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.981337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.664689 (E_RNA)
where:
Base-Base interactions energy: -850.161
where: short stacking energy: -361.497
Base-Backbone interact. energy: -0.679
local terms energy: -332.824838
where:
bonds (distance) C4'-P energy: -60.179
bonds (distance) P-C4' energy: -55.780
flat angles C4'-P-C4' energy: -72.427
flat angles P-C4'-P energy: -40.491
tors. eta vs tors. theta energy: -103.948
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: 8
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -1151.067946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.067946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.528458 (E_RNA)
where:
Base-Base interactions energy: -834.941
where: short stacking energy: -345.252
Base-Backbone interact. energy: 2.062
local terms energy: -319.649757
where:
bonds (distance) C4'-P energy: -56.768
bonds (distance) P-C4' energy: -48.008
flat angles C4'-P-C4' energy: -66.451
flat angles P-C4'-P energy: -47.590
tors. eta vs tors. theta energy: -100.834
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -1112.069981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.069981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.108256 (E_RNA)
where:
Base-Base interactions energy: -808.939
where: short stacking energy: -333.678
Base-Backbone interact. energy: -2.374
local terms energy: -301.794957
where:
bonds (distance) C4'-P energy: -53.524
bonds (distance) P-C4' energy: -51.118
flat angles C4'-P-C4' energy: -60.925
flat angles P-C4'-P energy: -42.715
tors. eta vs tors. theta energy: -93.512
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: 7, replica: 7
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -1116.737087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.737087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.121136 (E_RNA)
where:
Base-Base interactions energy: -799.601
where: short stacking energy: -336.062
Base-Backbone interact. energy: -0.401
local terms energy: -318.118664
where:
bonds (distance) C4'-P energy: -54.054
bonds (distance) P-C4' energy: -50.984
flat angles C4'-P-C4' energy: -70.010
flat angles P-C4'-P energy: -51.579
tors. eta vs tors. theta energy: -91.492
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -1036.049799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.049799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.801188 (E_RNA)
where:
Base-Base interactions energy: -767.633
where: short stacking energy: -309.953
Base-Backbone interact. energy: -0.145
local terms energy: -270.023454
where:
bonds (distance) C4'-P energy: -35.880
bonds (distance) P-C4' energy: -55.410
flat angles C4'-P-C4' energy: -61.340
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -93.693
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -1023.022524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.022524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.965067 (E_RNA)
where:
Base-Base interactions energy: -745.860
where: short stacking energy: -295.076
Base-Backbone interact. energy: -2.842
local terms energy: -279.263827
where:
bonds (distance) C4'-P energy: -50.897
bonds (distance) P-C4' energy: -41.753
flat angles C4'-P-C4' energy: -63.010
flat angles P-C4'-P energy: -35.193
tors. eta vs tors. theta energy: -88.411
Dist. restrs. and SS energy: 4.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -1003.520716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.520716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.739668 (E_RNA)
where:
Base-Base interactions energy: -735.126
where: short stacking energy: -300.257
Base-Backbone interact. energy: -0.339
local terms energy: -271.274785
where:
bonds (distance) C4'-P energy: -48.192
bonds (distance) P-C4' energy: -44.833
flat angles C4'-P-C4' energy: -49.728
flat angles P-C4'-P energy: -40.562
tors. eta vs tors. theta energy: -87.960
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: 1, replica: 2
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1253.519703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.519703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.994035 (E_RNA)
where:
Base-Base interactions energy: -893.421
where: short stacking energy: -386.045
Base-Backbone interact. energy: -0.523
local terms energy: -360.049305
where:
bonds (distance) C4'-P energy: -56.467
bonds (distance) P-C4' energy: -62.971
flat angles C4'-P-C4' energy: -74.364
flat angles P-C4'-P energy: -54.329
tors. eta vs tors. theta energy: -111.919
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: 3
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1229.826941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.826941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.036752 (E_RNA)
where:
Base-Base interactions energy: -879.337
where: short stacking energy: -376.872
Base-Backbone interact. energy: -0.367
local terms energy: -350.332559
where:
bonds (distance) C4'-P energy: -60.677
bonds (distance) P-C4' energy: -51.759
flat angles C4'-P-C4' energy: -73.448
flat angles P-C4'-P energy: -49.801
tors. eta vs tors. theta energy: -114.648
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -1214.141057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.141057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.728922 (E_RNA)
where:
Base-Base interactions energy: -886.192
where: short stacking energy: -368.823
Base-Backbone interact. energy: -0.827
local terms energy: -327.709921
where:
bonds (distance) C4'-P energy: -49.110
bonds (distance) P-C4' energy: -58.239
flat angles C4'-P-C4' energy: -72.033
flat angles P-C4'-P energy: -51.862
tors. eta vs tors. theta energy: -96.466
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -1191.747380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.747380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.287690 (E_RNA)
where:
Base-Base interactions energy: -851.825
where: short stacking energy: -365.965
Base-Backbone interact. energy: -1.078
local terms energy: -340.383797
where:
bonds (distance) C4'-P energy: -60.462
bonds (distance) P-C4' energy: -57.885
flat angles C4'-P-C4' energy: -69.506
flat angles P-C4'-P energy: -49.536
tors. eta vs tors. theta energy: -102.994
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -1137.766558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.766558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.294251 (E_RNA)
where:
Base-Base interactions energy: -815.882
where: short stacking energy: -341.031
Base-Backbone interact. energy: -3.644
local terms energy: -320.768661
where:
bonds (distance) C4'-P energy: -53.744
bonds (distance) P-C4' energy: -53.573
flat angles C4'-P-C4' energy: -62.011
flat angles P-C4'-P energy: -54.979
tors. eta vs tors. theta energy: -96.461
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -1124.444685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.444685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.244020 (E_RNA)
where:
Base-Base interactions energy: -820.983
where: short stacking energy: -342.840
Base-Backbone interact. energy: -0.668
local terms energy: -304.593636
where:
bonds (distance) C4'-P energy: -57.719
bonds (distance) P-C4' energy: -51.067
flat angles C4'-P-C4' energy: -60.640
flat angles P-C4'-P energy: -42.912
tors. eta vs tors. theta energy: -92.255
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: 7, replica: 7
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -1085.776550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.776550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.820922 (E_RNA)
where:
Base-Base interactions energy: -810.883
where: short stacking energy: -318.031
Base-Backbone interact. energy: 1.374
local terms energy: -277.311894
where:
bonds (distance) C4'-P energy: -37.805
bonds (distance) P-C4' energy: -50.679
flat angles C4'-P-C4' energy: -59.467
flat angles P-C4'-P energy: -33.221
tors. eta vs tors. theta energy: -96.139
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -1035.796401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.796401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.804585 (E_RNA)
where:
Base-Base interactions energy: -759.563
where: short stacking energy: -288.677
Base-Backbone interact. energy: 0.162
local terms energy: -278.403455
where:
bonds (distance) C4'-P energy: -57.130
bonds (distance) P-C4' energy: -51.901
flat angles C4'-P-C4' energy: -53.873
flat angles P-C4'-P energy: -37.042
tors. eta vs tors. theta energy: -78.458
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -1052.584245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.584245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.960520 (E_RNA)
where:
Base-Base interactions energy: -760.962
where: short stacking energy: -316.837
Base-Backbone interact. energy: 0.138
local terms energy: -293.136646
where:
bonds (distance) C4'-P energy: -48.973
bonds (distance) P-C4' energy: -49.027
flat angles C4'-P-C4' energy: -57.391
flat angles P-C4'-P energy: -41.897
tors. eta vs tors. theta energy: -95.850
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: 10, replica: 9
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -970.306169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.306169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.354569 (E_RNA)
where:
Base-Base interactions energy: -732.522
where: short stacking energy: -295.826
Base-Backbone interact. energy: 2.255
local terms energy: -243.087709
where:
bonds (distance) C4'-P energy: -35.512
bonds (distance) P-C4' energy: -38.775
flat angles C4'-P-C4' energy: -49.472
flat angles P-C4'-P energy: -37.823
tors. eta vs tors. theta energy: -81.505
Dist. restrs. and SS energy: 3.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1255.129436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.129436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.821851 (E_RNA)
where:
Base-Base interactions energy: -888.067
where: short stacking energy: -384.345
Base-Backbone interact. energy: -0.872
local terms energy: -366.881985
where:
bonds (distance) C4'-P energy: -64.455
bonds (distance) P-C4' energy: -60.932
flat angles C4'-P-C4' energy: -69.962
flat angles P-C4'-P energy: -59.174
tors. eta vs tors. theta energy: -112.358
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1236.692097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.692097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.192133 (E_RNA)
where:
Base-Base interactions energy: -873.999
where: short stacking energy: -375.906
Base-Backbone interact. energy: -0.911
local terms energy: -362.281347
where:
bonds (distance) C4'-P energy: -58.382
bonds (distance) P-C4' energy: -66.395
flat angles C4'-P-C4' energy: -73.461
flat angles P-C4'-P energy: -53.592
tors. eta vs tors. theta energy: -110.452
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: 6
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -1212.006853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.006853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.362018 (E_RNA)
where:
Base-Base interactions energy: -876.900
where: short stacking energy: -372.561
Base-Backbone interact. energy: -0.816
local terms energy: -334.646259
where:
bonds (distance) C4'-P energy: -55.693
bonds (distance) P-C4' energy: -52.827
flat angles C4'-P-C4' energy: -70.751
flat angles P-C4'-P energy: -46.633
tors. eta vs tors. theta energy: -108.742
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: 4, replica: 4
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -1196.678734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.678734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.464181 (E_RNA)
where:
Base-Base interactions energy: -860.598
where: short stacking energy: -363.604
Base-Backbone interact. energy: -1.377
local terms energy: -335.488631
where:
bonds (distance) C4'-P energy: -56.061
bonds (distance) P-C4' energy: -59.107
flat angles C4'-P-C4' energy: -70.930
flat angles P-C4'-P energy: -43.560
tors. eta vs tors. theta energy: -105.830
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: 5, replica: 8
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -1126.623110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.623110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.961008 (E_RNA)
where:
Base-Base interactions energy: -822.423
where: short stacking energy: -339.545
Base-Backbone interact. energy: 2.912
local terms energy: -308.450898
where:
bonds (distance) C4'-P energy: -54.980
bonds (distance) P-C4' energy: -51.301
flat angles C4'-P-C4' energy: -64.572
flat angles P-C4'-P energy: -47.507
tors. eta vs tors. theta energy: -90.090
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -1106.597018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.597018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.244054 (E_RNA)
where:
Base-Base interactions energy: -808.641
where: short stacking energy: -337.693
Base-Backbone interact. energy: -0.289
local terms energy: -301.314557
where:
bonds (distance) C4'-P energy: -38.942
bonds (distance) P-C4' energy: -50.975
flat angles C4'-P-C4' energy: -65.240
flat angles P-C4'-P energy: -51.988
tors. eta vs tors. theta energy: -94.169
Dist. restrs. and SS energy: 3.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -1090.449030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.449030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.327199 (E_RNA)
where:
Base-Base interactions energy: -793.633
where: short stacking energy: -334.431
Base-Backbone interact. energy: 1.683
local terms energy: -301.377175
where:
bonds (distance) C4'-P energy: -47.690
bonds (distance) P-C4' energy: -58.033
flat angles C4'-P-C4' energy: -64.523
flat angles P-C4'-P energy: -41.834
tors. eta vs tors. theta energy: -89.297
Dist. restrs. and SS energy: 2.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -1041.548674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.548674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.653792 (E_RNA)
where:
Base-Base interactions energy: -752.533
where: short stacking energy: -311.495
Base-Backbone interact. energy: -1.766
local terms energy: -289.355437
where:
bonds (distance) C4'-P energy: -49.008
bonds (distance) P-C4' energy: -53.037
flat angles C4'-P-C4' energy: -63.478
flat angles P-C4'-P energy: -38.587
tors. eta vs tors. theta energy: -85.245
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -1036.643705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.643705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.385186 (E_RNA)
where:
Base-Base interactions energy: -774.118
where: short stacking energy: -322.255
Base-Backbone interact. energy: -1.147
local terms energy: -263.121026
where:
bonds (distance) C4'-P energy: -34.147
bonds (distance) P-C4' energy: -49.428
flat angles C4'-P-C4' energy: -60.788
flat angles P-C4'-P energy: -27.416
tors. eta vs tors. theta energy: -91.342
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: 9
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -984.400910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.400910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.110516 (E_RNA)
where:
Base-Base interactions energy: -727.146
where: short stacking energy: -283.381
Base-Backbone interact. energy: -0.615
local terms energy: -258.349701
where:
bonds (distance) C4'-P energy: -56.306
bonds (distance) P-C4' energy: -43.125
flat angles C4'-P-C4' energy: -48.752
flat angles P-C4'-P energy: -32.949
tors. eta vs tors. theta energy: -77.218
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: 1, replica: 2
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1254.487375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.487375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.119292 (E_RNA)
where:
Base-Base interactions energy: -892.562
where: short stacking energy: -384.002
Base-Backbone interact. energy: -0.888
local terms energy: -361.669004
where:
bonds (distance) C4'-P energy: -61.483
bonds (distance) P-C4' energy: -59.768
flat angles C4'-P-C4' energy: -73.192
flat angles P-C4'-P energy: -58.005
tors. eta vs tors. theta energy: -109.221
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: 3
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -1233.500992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.500992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.020893 (E_RNA)
where:
Base-Base interactions energy: -874.171
where: short stacking energy: -364.694
Base-Backbone interact. energy: 0.328
local terms energy: -360.177606
where:
bonds (distance) C4'-P energy: -65.299
bonds (distance) P-C4' energy: -64.952
flat angles C4'-P-C4' energy: -71.287
flat angles P-C4'-P energy: -47.720
tors. eta vs tors. theta energy: -110.919
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: 239
Temperature: 1.000000
Total energy: -1212.313593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.313593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.867849 (E_RNA)
where:
Base-Base interactions energy: -883.325
where: short stacking energy: -361.376
Base-Backbone interact. energy: -0.451
local terms energy: -329.091895
where:
bonds (distance) C4'-P energy: -49.304
bonds (distance) P-C4' energy: -62.477
flat angles C4'-P-C4' energy: -70.886
flat angles P-C4'-P energy: -42.811
tors. eta vs tors. theta energy: -103.614
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: 4
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -1190.343457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.343457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.762681 (E_RNA)
where:
Base-Base interactions energy: -870.095
where: short stacking energy: -370.589
Base-Backbone interact. energy: -0.941
local terms energy: -319.726673
where:
bonds (distance) C4'-P energy: -46.898
bonds (distance) P-C4' energy: -51.017
flat angles C4'-P-C4' energy: -71.457
flat angles P-C4'-P energy: -43.811
tors. eta vs tors. theta energy: -106.544
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: 5, replica: 8
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -1154.507153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.507153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.981656 (E_RNA)
where:
Base-Base interactions energy: -822.078
where: short stacking energy: -347.138
Base-Backbone interact. energy: -0.491
local terms energy: -334.412802
where:
bonds (distance) C4'-P energy: -66.403
bonds (distance) P-C4' energy: -59.538
flat angles C4'-P-C4' energy: -70.689
flat angles P-C4'-P energy: -41.900
tors. eta vs tors. theta energy: -95.884
Dist. restrs. and SS energy: 2.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -1106.852027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.852027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.688304 (E_RNA)
where:
Base-Base interactions energy: -800.087
where: short stacking energy: -338.999
Base-Backbone interact. energy: -0.457
local terms energy: -309.144005
where:
bonds (distance) C4'-P energy: -47.431
bonds (distance) P-C4' energy: -60.292
flat angles C4'-P-C4' energy: -66.845
flat angles P-C4'-P energy: -43.324
tors. eta vs tors. theta energy: -91.252
Dist. restrs. and SS energy: 2.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -1076.756063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.756063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.071037 (E_RNA)
where:
Base-Base interactions energy: -770.374
where: short stacking energy: -307.349
Base-Backbone interact. energy: 1.415
local terms energy: -310.111969
where:
bonds (distance) C4'-P energy: -57.455
bonds (distance) P-C4' energy: -59.867
flat angles C4'-P-C4' energy: -62.819
flat angles P-C4'-P energy: -39.331
tors. eta vs tors. theta energy: -90.640
Dist. restrs. and SS energy: 2.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -1095.625605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.625605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.102096 (E_RNA)
where:
Base-Base interactions energy: -799.854
where: short stacking energy: -325.440
Base-Backbone interact. energy: 4.896
local terms energy: -301.143778
where:
bonds (distance) C4'-P energy: -50.901
bonds (distance) P-C4' energy: -44.943
flat angles C4'-P-C4' energy: -69.876
flat angles P-C4'-P energy: -43.510
tors. eta vs tors. theta energy: -91.914
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: 9, replica: 1
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -1028.614855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.614855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.387675 (E_RNA)
where:
Base-Base interactions energy: -748.590
where: short stacking energy: -303.724
Base-Backbone interact. energy: -0.981
local terms energy: -283.817232
where:
bonds (distance) C4'-P energy: -30.433
bonds (distance) P-C4' energy: -61.491
flat angles C4'-P-C4' energy: -65.191
flat angles P-C4'-P energy: -37.816
tors. eta vs tors. theta energy: -88.886
Dist. restrs. and SS energy: 4.773 (S_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: 239
Temperature: 1.350000
Total energy: -998.895013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.895013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.033424 (E_RNA)
where:
Base-Base interactions energy: -724.292
where: short stacking energy: -277.223
Base-Backbone interact. energy: 1.195
local terms energy: -278.936072
where:
bonds (distance) C4'-P energy: -38.043
bonds (distance) P-C4' energy: -46.225
flat angles C4'-P-C4' energy: -63.256
flat angles P-C4'-P energy: -46.918
tors. eta vs tors. theta energy: -84.494
Dist. restrs. and SS energy: 3.138 (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: 2
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -1252.549471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.549471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.541830 (E_RNA)
where:
Base-Base interactions energy: -895.054
where: short stacking energy: -369.865
Base-Backbone interact. energy: -1.400
local terms energy: -357.087954
where:
bonds (distance) C4'-P energy: -58.352
bonds (distance) P-C4' energy: -60.068
flat angles C4'-P-C4' energy: -74.397
flat angles P-C4'-P energy: -52.344
tors. eta vs tors. theta energy: -111.927
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: 2, replica: 3
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -1234.840336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.840336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.196915 (E_RNA)
where:
Base-Base interactions energy: -879.549
where: short stacking energy: -375.421
Base-Backbone interact. energy: -0.304
local terms energy: -355.343797
where:
bonds (distance) C4'-P energy: -59.449
bonds (distance) P-C4' energy: -61.697
flat angles C4'-P-C4' energy: -73.588
flat angles P-C4'-P energy: -52.607
tors. eta vs tors. theta energy: -108.003
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -1219.320621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.320621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.800804 (E_RNA)
where:
Base-Base interactions energy: -880.336
where: short stacking energy: -356.581
Base-Backbone interact. energy: -1.241
local terms energy: -338.223200
where:
bonds (distance) C4'-P energy: -55.226
bonds (distance) P-C4' energy: -58.068
flat angles C4'-P-C4' energy: -67.721
flat angles P-C4'-P energy: -55.830
tors. eta vs tors. theta energy: -101.379
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: 240
Temperature: 1.050000
Total energy: -1189.962102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.962102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.462737 (E_RNA)
where:
Base-Base interactions energy: -853.892
where: short stacking energy: -351.615
Base-Backbone interact. energy: -0.350
local terms energy: -336.221024
where:
bonds (distance) C4'-P energy: -54.107
bonds (distance) P-C4' energy: -61.765
flat angles C4'-P-C4' energy: -75.211
flat angles P-C4'-P energy: -42.423
tors. eta vs tors. theta energy: -102.716
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -1132.451987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.451987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.653433 (E_RNA)
where:
Base-Base interactions energy: -823.384
where: short stacking energy: -342.953
Base-Backbone interact. energy: 0.306
local terms energy: -311.575629
where:
bonds (distance) C4'-P energy: -51.664
bonds (distance) P-C4' energy: -52.616
flat angles C4'-P-C4' energy: -65.260
flat angles P-C4'-P energy: -43.481
tors. eta vs tors. theta energy: -98.554
Dist. restrs. and SS energy: 2.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -1125.940512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.940512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.209157 (E_RNA)
where:
Base-Base interactions energy: -815.822
where: short stacking energy: -336.353
Base-Backbone interact. energy: 1.621
local terms energy: -313.008292
where:
bonds (distance) C4'-P energy: -49.006
bonds (distance) P-C4' energy: -58.579
flat angles C4'-P-C4' energy: -69.128
flat angles P-C4'-P energy: -39.701
tors. eta vs tors. theta energy: -96.594
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -1084.027430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.027430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.639231 (E_RNA)
where:
Base-Base interactions energy: -797.304
where: short stacking energy: -326.492
Base-Backbone interact. energy: -1.208
local terms energy: -287.126627
where:
bonds (distance) C4'-P energy: -40.878
bonds (distance) P-C4' energy: -46.727
flat angles C4'-P-C4' energy: -61.561
flat angles P-C4'-P energy: -44.012
tors. eta vs tors. theta energy: -93.949
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: 8, replica: 7
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -1038.572274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.572274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.375089 (E_RNA)
where:
Base-Base interactions energy: -744.437
where: short stacking energy: -309.359
Base-Backbone interact. energy: 1.044
local terms energy: -296.982802
where:
bonds (distance) C4'-P energy: -51.356
bonds (distance) P-C4' energy: -57.275
flat angles C4'-P-C4' energy: -59.257
flat angles P-C4'-P energy: -40.059
tors. eta vs tors. theta energy: -89.036
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -1034.668965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.668965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.253183 (E_RNA)
where:
Base-Base interactions energy: -753.170
where: short stacking energy: -309.491
Base-Backbone interact. energy: -0.489
local terms energy: -286.593667
where:
bonds (distance) C4'-P energy: -46.612
bonds (distance) P-C4' energy: -59.577
flat angles C4'-P-C4' energy: -55.614
flat angles P-C4'-P energy: -39.583
tors. eta vs tors. theta energy: -85.207
Dist. restrs. and SS energy: 5.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -923.616825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.616825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.806698 (E_RNA)
where:
Base-Base interactions energy: -681.169
where: short stacking energy: -271.434
Base-Backbone interact. energy: -1.848
local terms energy: -242.789727
where:
bonds (distance) C4'-P energy: -39.778
bonds (distance) P-C4' energy: -42.296
flat angles C4'-P-C4' energy: -51.436
flat angles P-C4'-P energy: -33.812
tors. eta vs tors. theta energy: -75.467
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: 2
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1244.338108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.338108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.595724 (E_RNA)
where:
Base-Base interactions energy: -878.013
where: short stacking energy: -370.222
Base-Backbone interact. energy: -0.281
local terms energy: -366.301791
where:
bonds (distance) C4'-P energy: -62.866
bonds (distance) P-C4' energy: -65.599
flat angles C4'-P-C4' energy: -76.499
flat angles P-C4'-P energy: -51.519
tors. eta vs tors. theta energy: -109.819
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: 3
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1228.582719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.582719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.805376 (E_RNA)
where:
Base-Base interactions energy: -867.270
where: short stacking energy: -362.845
Base-Backbone interact. energy: -1.032
local terms energy: -361.504126
where:
bonds (distance) C4'-P energy: -64.736
bonds (distance) P-C4' energy: -66.255
flat angles C4'-P-C4' energy: -77.640
flat angles P-C4'-P energy: -48.147
tors. eta vs tors. theta energy: -104.726
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -1215.660844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.660844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.333320 (E_RNA)
where:
Base-Base interactions energy: -859.126
where: short stacking energy: -366.956
Base-Backbone interact. energy: -0.433
local terms energy: -356.773891
where:
bonds (distance) C4'-P energy: -56.314
bonds (distance) P-C4' energy: -67.083
flat angles C4'-P-C4' energy: -73.066
flat angles P-C4'-P energy: -51.006
tors. eta vs tors. theta energy: -109.305
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: 4, replica: 4
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -1216.421324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.421324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.884124 (E_RNA)
where:
Base-Base interactions energy: -866.603
where: short stacking energy: -371.894
Base-Backbone interact. energy: -0.382
local terms energy: -350.898645
where:
bonds (distance) C4'-P energy: -54.672
bonds (distance) P-C4' energy: -59.590
flat angles C4'-P-C4' energy: -75.998
flat angles P-C4'-P energy: -50.267
tors. eta vs tors. theta energy: -110.372
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -1138.167340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.167340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.377281 (E_RNA)
where:
Base-Base interactions energy: -801.599
where: short stacking energy: -353.386
Base-Backbone interact. energy: -1.929
local terms energy: -336.848810
where:
bonds (distance) C4'-P energy: -59.308
bonds (distance) P-C4' energy: -59.226
flat angles C4'-P-C4' energy: -68.320
flat angles P-C4'-P energy: -50.606
tors. eta vs tors. theta energy: -99.389
Dist. restrs. and SS energy: 2.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -1127.412939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.412939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.153609 (E_RNA)
where:
Base-Base interactions energy: -823.794
where: short stacking energy: -339.600
Base-Backbone interact. energy: -1.213
local terms energy: -304.146597
where:
bonds (distance) C4'-P energy: -49.194
bonds (distance) P-C4' energy: -61.504
flat angles C4'-P-C4' energy: -66.710
flat angles P-C4'-P energy: -39.266
tors. eta vs tors. theta energy: -87.472
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: 5
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -1116.116849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.116849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.682748 (E_RNA)
where:
Base-Base interactions energy: -807.538
where: short stacking energy: -335.149
Base-Backbone interact. energy: 3.099
local terms energy: -313.243695
where:
bonds (distance) C4'-P energy: -55.120
bonds (distance) P-C4' energy: -53.057
flat angles C4'-P-C4' energy: -66.540
flat angles P-C4'-P energy: -38.002
tors. eta vs tors. theta energy: -100.526
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: 8, replica: 1
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -1056.748029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.748029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.043661 (E_RNA)
where:
Base-Base interactions energy: -787.094
where: short stacking energy: -320.297
Base-Backbone interact. energy: 5.130
local terms energy: -277.080331
where:
bonds (distance) C4'-P energy: -45.873
bonds (distance) P-C4' energy: -47.730
flat angles C4'-P-C4' energy: -70.405
flat angles P-C4'-P energy: -28.476
tors. eta vs tors. theta energy: -84.595
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: 9, replica: 7
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -1013.060369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.060369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.446041 (E_RNA)
where:
Base-Base interactions energy: -740.589
where: short stacking energy: -312.428
Base-Backbone interact. energy: 1.179
local terms energy: -278.035695
where:
bonds (distance) C4'-P energy: -37.769
bonds (distance) P-C4' energy: -46.868
flat angles C4'-P-C4' energy: -68.913
flat angles P-C4'-P energy: -33.075
tors. eta vs tors. theta energy: -91.411
Dist. restrs. and SS energy: 4.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -982.585550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.585550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.505518 (E_RNA)
where:
Base-Base interactions energy: -719.294
where: short stacking energy: -288.747
Base-Backbone interact. energy: -0.382
local terms energy: -266.829532
where:
bonds (distance) C4'-P energy: -41.599
bonds (distance) P-C4' energy: -59.232
flat angles C4'-P-C4' energy: -60.211
flat angles P-C4'-P energy: -33.593
tors. eta vs tors. theta energy: -72.195
Dist. restrs. and SS energy: 3.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1254.590331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.590331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.040135 (E_RNA)
where:
Base-Base interactions energy: -888.502
where: short stacking energy: -386.097
Base-Backbone interact. energy: -0.423
local terms energy: -367.114786
where:
bonds (distance) C4'-P energy: -62.860
bonds (distance) P-C4' energy: -68.967
flat angles C4'-P-C4' energy: -72.822
flat angles P-C4'-P energy: -55.926
tors. eta vs tors. theta energy: -106.539
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: 2, replica: 3
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -1241.849614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.849614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.437347 (E_RNA)
where:
Base-Base interactions energy: -894.805
where: short stacking energy: -382.481
Base-Backbone interact. energy: -0.302
local terms energy: -347.330417
where:
bonds (distance) C4'-P energy: -50.655
bonds (distance) P-C4' energy: -61.186
flat angles C4'-P-C4' energy: -70.792
flat angles P-C4'-P energy: -48.248
tors. eta vs tors. theta energy: -116.450
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -1223.186277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.186277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.933896 (E_RNA)
where:
Base-Base interactions energy: -885.740
where: short stacking energy: -380.913
Base-Backbone interact. energy: -0.858
local terms energy: -337.335894
where:
bonds (distance) C4'-P energy: -52.675
bonds (distance) P-C4' energy: -65.963
flat angles C4'-P-C4' energy: -71.736
flat angles P-C4'-P energy: -38.082
tors. eta vs tors. theta energy: -108.880
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -1204.703803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.703803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.032134 (E_RNA)
where:
Base-Base interactions energy: -877.112
where: short stacking energy: -369.476
Base-Backbone interact. energy: -0.595
local terms energy: -327.325037
where:
bonds (distance) C4'-P energy: -59.467
bonds (distance) P-C4' energy: -46.255
flat angles C4'-P-C4' energy: -67.127
flat angles P-C4'-P energy: -41.317
tors. eta vs tors. theta energy: -113.159
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -1134.939313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.939313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.207547 (E_RNA)
where:
Base-Base interactions energy: -815.144
where: short stacking energy: -345.376
Base-Backbone interact. energy: -2.181
local terms energy: -318.883225
where:
bonds (distance) C4'-P energy: -62.834
bonds (distance) P-C4' energy: -61.645
flat angles C4'-P-C4' energy: -62.025
flat angles P-C4'-P energy: -38.745
tors. eta vs tors. theta energy: -93.634
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: 6, replica: 8
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -1106.912684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.912684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.602432 (E_RNA)
where:
Base-Base interactions energy: -815.798
where: short stacking energy: -336.151
Base-Backbone interact. energy: 1.661
local terms energy: -294.465397
where:
bonds (distance) C4'-P energy: -40.707
bonds (distance) P-C4' energy: -48.164
flat angles C4'-P-C4' energy: -71.375
flat angles P-C4'-P energy: -48.893
tors. eta vs tors. theta energy: -85.327
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -1111.926498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.926498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.506083 (E_RNA)
where:
Base-Base interactions energy: -797.236
where: short stacking energy: -319.887
Base-Backbone interact. energy: -0.819
local terms energy: -314.450714
where:
bonds (distance) C4'-P energy: -54.926
bonds (distance) P-C4' energy: -50.504
flat angles C4'-P-C4' energy: -68.371
flat angles P-C4'-P energy: -49.274
tors. eta vs tors. theta energy: -91.375
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: 8, replica: 1
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -1055.832133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.832133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.338635 (E_RNA)
where:
Base-Base interactions energy: -760.070
where: short stacking energy: -318.572
Base-Backbone interact. energy: 1.032
local terms energy: -301.300306
where:
bonds (distance) C4'-P energy: -57.170
bonds (distance) P-C4' energy: -56.779
flat angles C4'-P-C4' energy: -57.437
flat angles P-C4'-P energy: -39.768
tors. eta vs tors. theta energy: -90.147
Dist. restrs. and SS energy: 4.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -1028.418798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.418798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.692387 (E_RNA)
where:
Base-Base interactions energy: -741.347
where: short stacking energy: -310.315
Base-Backbone interact. energy: 0.091
local terms energy: -290.437005
where:
bonds (distance) C4'-P energy: -50.805
bonds (distance) P-C4' energy: -54.249
flat angles C4'-P-C4' energy: -65.914
flat angles P-C4'-P energy: -36.259
tors. eta vs tors. theta energy: -83.210
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: 10, replica: 7
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -979.614298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.614298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.833301 (E_RNA)
where:
Base-Base interactions energy: -714.861
where: short stacking energy: -297.635
Base-Backbone interact. energy: -1.222
local terms energy: -271.750211
where:
bonds (distance) C4'-P energy: -48.116
bonds (distance) P-C4' energy: -50.552
flat angles C4'-P-C4' energy: -56.973
flat angles P-C4'-P energy: -28.608
tors. eta vs tors. theta energy: -87.501
Dist. restrs. and SS energy: 8.219 (S_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: -1251.098107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.098107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.612952 (E_RNA)
where:
Base-Base interactions energy: -903.120
where: short stacking energy: -378.854
Base-Backbone interact. energy: -0.335
local terms energy: -348.158749
where:
bonds (distance) C4'-P energy: -65.110
bonds (distance) P-C4' energy: -60.026
flat angles C4'-P-C4' energy: -63.959
flat angles P-C4'-P energy: -49.420
tors. eta vs tors. theta energy: -109.644
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: 4
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1249.951855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.951855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.785071 (E_RNA)
where:
Base-Base interactions energy: -882.383
where: short stacking energy: -382.032
Base-Backbone interact. energy: -0.957
local terms energy: -367.445283
where:
bonds (distance) C4'-P energy: -60.273
bonds (distance) P-C4' energy: -64.034
flat angles C4'-P-C4' energy: -71.309
flat angles P-C4'-P energy: -56.391
tors. eta vs tors. theta energy: -115.438
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: 3, replica: 3
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -1204.671275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.671275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.715417 (E_RNA)
where:
Base-Base interactions energy: -857.767
where: short stacking energy: -354.679
Base-Backbone interact. energy: 0.217
local terms energy: -348.165235
where:
bonds (distance) C4'-P energy: -61.015
bonds (distance) P-C4' energy: -54.211
flat angles C4'-P-C4' energy: -77.621
flat angles P-C4'-P energy: -46.409
tors. eta vs tors. theta energy: -108.909
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -1195.784022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.784022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.840210 (E_RNA)
where:
Base-Base interactions energy: -853.556
where: short stacking energy: -370.389
Base-Backbone interact. energy: -0.654
local terms energy: -342.629780
where:
bonds (distance) C4'-P energy: -55.719
bonds (distance) P-C4' energy: -56.964
flat angles C4'-P-C4' energy: -70.986
flat angles P-C4'-P energy: -51.247
tors. eta vs tors. theta energy: -107.714
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: 5, replica: 10
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -1129.749404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.749404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.148618 (E_RNA)
where:
Base-Base interactions energy: -810.953
where: short stacking energy: -345.374
Base-Backbone interact. energy: -2.017
local terms energy: -318.178261
where:
bonds (distance) C4'-P energy: -53.868
bonds (distance) P-C4' energy: -56.888
flat angles C4'-P-C4' energy: -67.057
flat angles P-C4'-P energy: -50.327
tors. eta vs tors. theta energy: -90.038
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -1120.633460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.633460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.599050 (E_RNA)
where:
Base-Base interactions energy: -811.772
where: short stacking energy: -346.245
Base-Backbone interact. energy: -0.614
local terms energy: -309.212411
where:
bonds (distance) C4'-P energy: -46.666
bonds (distance) P-C4' energy: -45.379
flat angles C4'-P-C4' energy: -67.209
flat angles P-C4'-P energy: -47.162
tors. eta vs tors. theta energy: -102.796
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -1092.863290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.863290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.233979 (E_RNA)
where:
Base-Base interactions energy: -785.275
where: short stacking energy: -317.281
Base-Backbone interact. energy: -0.117
local terms energy: -310.842105
where:
bonds (distance) C4'-P energy: -63.393
bonds (distance) P-C4' energy: -48.201
flat angles C4'-P-C4' energy: -69.769
flat angles P-C4'-P energy: -40.286
tors. eta vs tors. theta energy: -89.192
Dist. restrs. and SS energy: 3.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -1049.103500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.103500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.216645 (E_RNA)
where:
Base-Base interactions energy: -768.002
where: short stacking energy: -310.292
Base-Backbone interact. energy: -0.181
local terms energy: -282.033712
where:
bonds (distance) C4'-P energy: -44.762
bonds (distance) P-C4' energy: -51.149
flat angles C4'-P-C4' energy: -55.669
flat angles P-C4'-P energy: -50.517
tors. eta vs tors. theta energy: -79.937
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: 9, replica: 1
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -1031.797890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.797890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.812780 (E_RNA)
where:
Base-Base interactions energy: -748.425
where: short stacking energy: -310.920
Base-Backbone interact. energy: 0.885
local terms energy: -292.272602
where:
bonds (distance) C4'-P energy: -42.260
bonds (distance) P-C4' energy: -58.032
flat angles C4'-P-C4' energy: -61.739
flat angles P-C4'-P energy: -45.633
tors. eta vs tors. theta energy: -84.609
Dist. restrs. and SS energy: 8.015 (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: 243
Temperature: 1.350000
Total energy: -1009.926401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.926401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.494299 (E_RNA)
where:
Base-Base interactions energy: -759.873
where: short stacking energy: -311.269
Base-Backbone interact. energy: -1.493
local terms energy: -255.128474
where:
bonds (distance) C4'-P energy: -28.379
bonds (distance) P-C4' energy: -41.667
flat angles C4'-P-C4' energy: -65.264
flat angles P-C4'-P energy: -34.849
tors. eta vs tors. theta energy: -84.969
Dist. restrs. and SS energy: 6.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1250.885149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.885149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.629694 (E_RNA)
where:
Base-Base interactions energy: -901.049
where: short stacking energy: -390.518
Base-Backbone interact. energy: -0.755
local terms energy: -349.825413
where:
bonds (distance) C4'-P energy: -50.868
bonds (distance) P-C4' energy: -66.742
flat angles C4'-P-C4' energy: -71.622
flat angles P-C4'-P energy: -49.146
tors. eta vs tors. theta energy: -111.447
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -1234.118612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.118612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.146309 (E_RNA)
where:
Base-Base interactions energy: -875.646
where: short stacking energy: -370.193
Base-Backbone interact. energy: -0.481
local terms energy: -359.019862
where:
bonds (distance) C4'-P energy: -61.556
bonds (distance) P-C4' energy: -68.241
flat angles C4'-P-C4' energy: -68.225
flat angles P-C4'-P energy: -47.854
tors. eta vs tors. theta energy: -113.145
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: 3, replica: 3
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -1213.249871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.249871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.072545 (E_RNA)
where:
Base-Base interactions energy: -864.053
where: short stacking energy: -362.913
Base-Backbone interact. energy: -0.319
local terms energy: -349.700568
where:
bonds (distance) C4'-P energy: -65.187
bonds (distance) P-C4' energy: -53.917
flat angles C4'-P-C4' energy: -72.510
flat angles P-C4'-P energy: -46.972
tors. eta vs tors. theta energy: -111.116
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: 4, replica: 6
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -1188.630938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.630938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.019265 (E_RNA)
where:
Base-Base interactions energy: -869.853
where: short stacking energy: -360.683
Base-Backbone interact. energy: -0.273
local terms energy: -318.893196
where:
bonds (distance) C4'-P energy: -50.734
bonds (distance) P-C4' energy: -50.312
flat angles C4'-P-C4' energy: -65.067
flat angles P-C4'-P energy: -45.470
tors. eta vs tors. theta energy: -107.310
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: 5
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -1141.693260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.693260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.922530 (E_RNA)
where:
Base-Base interactions energy: -810.941
where: short stacking energy: -346.056
Base-Backbone interact. energy: 1.622
local terms energy: -333.602746
where:
bonds (distance) C4'-P energy: -60.619
bonds (distance) P-C4' energy: -67.812
flat angles C4'-P-C4' energy: -61.421
flat angles P-C4'-P energy: -49.044
tors. eta vs tors. theta energy: -94.706
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: 10
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -1127.096326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.096326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.693616 (E_RNA)
where:
Base-Base interactions energy: -808.093
where: short stacking energy: -332.602
Base-Backbone interact. energy: -1.152
local terms energy: -318.447771
where:
bonds (distance) C4'-P energy: -66.125
bonds (distance) P-C4' energy: -51.763
flat angles C4'-P-C4' energy: -67.751
flat angles P-C4'-P energy: -37.525
tors. eta vs tors. theta energy: -95.284
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: 8
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -1079.389161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.389161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.387889 (E_RNA)
where:
Base-Base interactions energy: -761.007
where: short stacking energy: -308.162
Base-Backbone interact. energy: -1.128
local terms energy: -319.253314
where:
bonds (distance) C4'-P energy: -55.330
bonds (distance) P-C4' energy: -58.671
flat angles C4'-P-C4' energy: -72.253
flat angles P-C4'-P energy: -41.531
tors. eta vs tors. theta energy: -91.469
Dist. restrs. and SS energy: 1.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -1039.043025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.043025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.810407 (E_RNA)
where:
Base-Base interactions energy: -762.495
where: short stacking energy: -300.316
Base-Backbone interact. energy: -1.037
local terms energy: -277.278164
where:
bonds (distance) C4'-P energy: -37.919
bonds (distance) P-C4' energy: -42.756
flat angles C4'-P-C4' energy: -67.802
flat angles P-C4'-P energy: -41.829
tors. eta vs tors. theta energy: -86.973
Dist. restrs. and SS energy: 1.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -1030.088378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.088378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.555474 (E_RNA)
where:
Base-Base interactions energy: -744.850
where: short stacking energy: -312.605
Base-Backbone interact. energy: -0.141
local terms energy: -288.564663
where:
bonds (distance) C4'-P energy: -47.386
bonds (distance) P-C4' energy: -59.343
flat angles C4'-P-C4' energy: -58.784
flat angles P-C4'-P energy: -42.273
tors. eta vs tors. theta energy: -80.780
Dist. restrs. and SS energy: 3.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -969.514170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.514170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.629464 (E_RNA)
where:
Base-Base interactions energy: -708.332
where: short stacking energy: -311.153
Base-Backbone interact. energy: -0.109
local terms energy: -272.188114
where:
bonds (distance) C4'-P energy: -45.647
bonds (distance) P-C4' energy: -37.959
flat angles C4'-P-C4' energy: -57.476
flat angles P-C4'-P energy: -37.478
tors. eta vs tors. theta energy: -93.628
Dist. restrs. and SS energy: 11.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1248.746969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.746969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.256323 (E_RNA)
where:
Base-Base interactions energy: -894.912
where: short stacking energy: -383.255
Base-Backbone interact. energy: -0.628
local terms energy: -353.716790
where:
bonds (distance) C4'-P energy: -57.375
bonds (distance) P-C4' energy: -59.728
flat angles C4'-P-C4' energy: -74.452
flat angles P-C4'-P energy: -47.368
tors. eta vs tors. theta energy: -114.793
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: 2, replica: 2
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -1225.458152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.458152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.863133 (E_RNA)
where:
Base-Base interactions energy: -884.038
where: short stacking energy: -382.651
Base-Backbone interact. energy: -1.020
local terms energy: -340.804914
where:
bonds (distance) C4'-P energy: -64.398
bonds (distance) P-C4' energy: -61.841
flat angles C4'-P-C4' energy: -56.979
flat angles P-C4'-P energy: -51.395
tors. eta vs tors. theta energy: -106.192
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: 3
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -1214.303937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.303937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.104355 (E_RNA)
where:
Base-Base interactions energy: -867.516
where: short stacking energy: -370.015
Base-Backbone interact. energy: -0.670
local terms energy: -346.918311
where:
bonds (distance) C4'-P energy: -65.784
bonds (distance) P-C4' energy: -58.467
flat angles C4'-P-C4' energy: -71.801
flat angles P-C4'-P energy: -40.962
tors. eta vs tors. theta energy: -109.905
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: 4, replica: 5
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -1150.729023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.729023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.321086 (E_RNA)
where:
Base-Base interactions energy: -830.603
where: short stacking energy: -342.893
Base-Backbone interact. energy: -1.367
local terms energy: -319.351438
where:
bonds (distance) C4'-P energy: -60.559
bonds (distance) P-C4' energy: -51.420
flat angles C4'-P-C4' energy: -66.507
flat angles P-C4'-P energy: -41.650
tors. eta vs tors. theta energy: -99.215
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: 6
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -1187.448168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.448168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.078943 (E_RNA)
where:
Base-Base interactions energy: -851.027
where: short stacking energy: -367.499
Base-Backbone interact. energy: -0.609
local terms energy: -336.443702
where:
bonds (distance) C4'-P energy: -61.853
bonds (distance) P-C4' energy: -57.595
flat angles C4'-P-C4' energy: -64.388
flat angles P-C4'-P energy: -45.617
tors. eta vs tors. theta energy: -106.991
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: 6, replica: 10
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -1112.940473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.940473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.530199 (E_RNA)
where:
Base-Base interactions energy: -808.813
where: short stacking energy: -347.547
Base-Backbone interact. energy: -3.633
local terms energy: -302.083724
where:
bonds (distance) C4'-P energy: -45.574
bonds (distance) P-C4' energy: -52.197
flat angles C4'-P-C4' energy: -69.846
flat angles P-C4'-P energy: -40.213
tors. eta vs tors. theta energy: -94.253
Dist. restrs. and SS energy: 1.590 (S_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: 245
Temperature: 1.200000
Total energy: -1072.961096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.961096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.511348 (E_RNA)
where:
Base-Base interactions energy: -776.168
where: short stacking energy: -320.056
Base-Backbone interact. energy: -1.134
local terms energy: -297.209297
where:
bonds (distance) C4'-P energy: -48.480
bonds (distance) P-C4' energy: -48.681
flat angles C4'-P-C4' energy: -67.198
flat angles P-C4'-P energy: -44.185
tors. eta vs tors. theta energy: -88.666
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -1033.503791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.503791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.408959 (E_RNA)
where:
Base-Base interactions energy: -756.591
where: short stacking energy: -293.058
Base-Backbone interact. energy: 0.164
local terms energy: -277.982008
where:
bonds (distance) C4'-P energy: -46.117
bonds (distance) P-C4' energy: -48.688
flat angles C4'-P-C4' energy: -61.884
flat angles P-C4'-P energy: -39.260
tors. eta vs tors. theta energy: -82.033
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: 1
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -1014.644540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.644540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.710424 (E_RNA)
where:
Base-Base interactions energy: -752.896
where: short stacking energy: -312.735
Base-Backbone interact. energy: -1.435
local terms energy: -263.378892
where:
bonds (distance) C4'-P energy: -36.935
bonds (distance) P-C4' energy: -40.135
flat angles C4'-P-C4' energy: -56.886
flat angles P-C4'-P energy: -34.505
tors. eta vs tors. theta energy: -94.918
Dist. restrs. and SS energy: 3.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -991.489256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.489256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.996471 (E_RNA)
where:
Base-Base interactions energy: -715.952
where: short stacking energy: -294.750
Base-Backbone interact. energy: -1.932
local terms energy: -285.112371
where:
bonds (distance) C4'-P energy: -56.990
bonds (distance) P-C4' energy: -50.980
flat angles C4'-P-C4' energy: -54.084
flat angles P-C4'-P energy: -34.845
tors. eta vs tors. theta energy: -88.213
Dist. restrs. and SS energy: 11.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1261.036158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.036158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.960297 (E_RNA)
where:
Base-Base interactions energy: -889.924
where: short stacking energy: -383.511
Base-Backbone interact. energy: -0.353
local terms energy: -371.683381
where:
bonds (distance) C4'-P energy: -68.750
bonds (distance) P-C4' energy: -68.470
flat angles C4'-P-C4' energy: -70.761
flat angles P-C4'-P energy: -55.286
tors. eta vs tors. theta energy: -108.416
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: 2, replica: 4
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1223.546666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.546666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.964966 (E_RNA)
where:
Base-Base interactions energy: -891.162
where: short stacking energy: -372.457
Base-Backbone interact. energy: -1.286
local terms energy: -331.516646
where:
bonds (distance) C4'-P energy: -57.095
bonds (distance) P-C4' energy: -59.190
flat angles C4'-P-C4' energy: -66.941
flat angles P-C4'-P energy: -44.118
tors. eta vs tors. theta energy: -104.174
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: 5
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -1182.737490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.737490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.390570 (E_RNA)
where:
Base-Base interactions energy: -836.720
where: short stacking energy: -354.127
Base-Backbone interact. energy: -0.138
local terms energy: -346.532382
where:
bonds (distance) C4'-P energy: -58.336
bonds (distance) P-C4' energy: -55.887
flat angles C4'-P-C4' energy: -77.513
flat angles P-C4'-P energy: -54.565
tors. eta vs tors. theta energy: -100.232
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: 3
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -1198.303650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.303650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.909233 (E_RNA)
where:
Base-Base interactions energy: -860.518
where: short stacking energy: -355.272
Base-Backbone interact. energy: -1.049
local terms energy: -338.341964
where:
bonds (distance) C4'-P energy: -55.083
bonds (distance) P-C4' energy: -53.386
flat angles C4'-P-C4' energy: -70.900
flat angles P-C4'-P energy: -48.603
tors. eta vs tors. theta energy: -110.370
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: 6
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -1169.460594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.460594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.309471 (E_RNA)
where:
Base-Base interactions energy: -852.241
where: short stacking energy: -363.649
Base-Backbone interact. energy: -0.577
local terms energy: -317.491962
where:
bonds (distance) C4'-P energy: -41.714
bonds (distance) P-C4' energy: -56.725
flat angles C4'-P-C4' energy: -70.120
flat angles P-C4'-P energy: -46.924
tors. eta vs tors. theta energy: -102.009
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: 10
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -1135.976176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.976176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.271495 (E_RNA)
where:
Base-Base interactions energy: -820.235
where: short stacking energy: -344.754
Base-Backbone interact. energy: -1.998
local terms energy: -315.038510
where:
bonds (distance) C4'-P energy: -46.488
bonds (distance) P-C4' energy: -55.297
flat angles C4'-P-C4' energy: -71.213
flat angles P-C4'-P energy: -38.160
tors. eta vs tors. theta energy: -103.880
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -1089.361488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.361488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.073108 (E_RNA)
where:
Base-Base interactions energy: -778.431
where: short stacking energy: -325.324
Base-Backbone interact. energy: 1.676
local terms energy: -313.317876
where:
bonds (distance) C4'-P energy: -58.296
bonds (distance) P-C4' energy: -59.367
flat angles C4'-P-C4' energy: -64.214
flat angles P-C4'-P energy: -40.946
tors. eta vs tors. theta energy: -90.494
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: 8, replica: 9
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -1065.908053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.908053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.479584 (E_RNA)
where:
Base-Base interactions energy: -773.106
where: short stacking energy: -316.956
Base-Backbone interact. energy: 4.329
local terms energy: -297.703027
where:
bonds (distance) C4'-P energy: -47.907
bonds (distance) P-C4' energy: -48.149
flat angles C4'-P-C4' energy: -57.755
flat angles P-C4'-P energy: -49.209
tors. eta vs tors. theta energy: -94.682
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: 1
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -1013.601119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.601119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.528241 (E_RNA)
where:
Base-Base interactions energy: -722.157
where: short stacking energy: -310.501
Base-Backbone interact. energy: -1.698
local terms energy: -292.673058
where:
bonds (distance) C4'-P energy: -56.051
bonds (distance) P-C4' energy: -46.117
flat angles C4'-P-C4' energy: -60.794
flat angles P-C4'-P energy: -43.827
tors. eta vs tors. theta energy: -85.883
Dist. restrs. and SS energy: 2.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -992.804461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.804461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.238733 (E_RNA)
where:
Base-Base interactions energy: -716.339
where: short stacking energy: -302.047
Base-Backbone interact. energy: -1.551
local terms energy: -279.348688
where:
bonds (distance) C4'-P energy: -43.334
bonds (distance) P-C4' energy: -38.539
flat angles C4'-P-C4' energy: -62.626
flat angles P-C4'-P energy: -47.819
tors. eta vs tors. theta energy: -87.032
Dist. restrs. and SS energy: 4.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1255.530282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.530282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.979979 (E_RNA)
where:
Base-Base interactions energy: -892.011
where: short stacking energy: -380.494
Base-Backbone interact. energy: -0.753
local terms energy: -363.216339
where:
bonds (distance) C4'-P energy: -54.290
bonds (distance) P-C4' energy: -65.242
flat angles C4'-P-C4' energy: -77.163
flat angles P-C4'-P energy: -56.677
tors. eta vs tors. theta energy: -109.844
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1204.995966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.995966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.729426 (E_RNA)
where:
Base-Base interactions energy: -868.818
where: short stacking energy: -367.344
Base-Backbone interact. energy: 0.324
local terms energy: -337.235473
where:
bonds (distance) C4'-P energy: -69.950
bonds (distance) P-C4' energy: -47.039
flat angles C4'-P-C4' energy: -69.636
flat angles P-C4'-P energy: -48.825
tors. eta vs tors. theta energy: -101.787
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: 3, replica: 4
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -1209.040116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.040116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.937208 (E_RNA)
where:
Base-Base interactions energy: -872.076
where: short stacking energy: -368.919
Base-Backbone interact. energy: -1.342
local terms energy: -336.518845
where:
bonds (distance) C4'-P energy: -53.400
bonds (distance) P-C4' energy: -62.639
flat angles C4'-P-C4' energy: -72.317
flat angles P-C4'-P energy: -44.040
tors. eta vs tors. theta energy: -104.123
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: 4, replica: 6
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -1194.124051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.124051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.551563 (E_RNA)
where:
Base-Base interactions energy: -864.145
where: short stacking energy: -359.219
Base-Backbone interact. energy: 0.160
local terms energy: -330.566475
where:
bonds (distance) C4'-P energy: -58.240
bonds (distance) P-C4' energy: -55.657
flat angles C4'-P-C4' energy: -65.895
flat angles P-C4'-P energy: -48.822
tors. eta vs tors. theta energy: -101.953
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: 3
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -1190.941228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.941228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.637471 (E_RNA)
where:
Base-Base interactions energy: -855.978
where: short stacking energy: -369.759
Base-Backbone interact. energy: -0.407
local terms energy: -335.252256
where:
bonds (distance) C4'-P energy: -55.386
bonds (distance) P-C4' energy: -55.885
flat angles C4'-P-C4' energy: -62.933
flat angles P-C4'-P energy: -53.929
tors. eta vs tors. theta energy: -107.119
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: 10
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -1142.885743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.885743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.266929 (E_RNA)
where:
Base-Base interactions energy: -815.145
where: short stacking energy: -340.427
Base-Backbone interact. energy: 0.183
local terms energy: -332.305355
where:
bonds (distance) C4'-P energy: -62.119
bonds (distance) P-C4' energy: -65.194
flat angles C4'-P-C4' energy: -61.641
flat angles P-C4'-P energy: -41.391
tors. eta vs tors. theta energy: -101.960
Dist. restrs. and SS energy: 4.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -1089.063270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.063270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.797991 (E_RNA)
where:
Base-Base interactions energy: -797.568
where: short stacking energy: -329.845
Base-Backbone interact. energy: 3.163
local terms energy: -296.393239
where:
bonds (distance) C4'-P energy: -44.610
bonds (distance) P-C4' energy: -46.740
flat angles C4'-P-C4' energy: -67.151
flat angles P-C4'-P energy: -46.594
tors. eta vs tors. theta energy: -91.298
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -1010.489190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.489190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.654592 (E_RNA)
where:
Base-Base interactions energy: -730.968
where: short stacking energy: -309.252
Base-Backbone interact. energy: 0.378
local terms energy: -283.064269
where:
bonds (distance) C4'-P energy: -58.288
bonds (distance) P-C4' energy: -43.518
flat angles C4'-P-C4' energy: -60.088
flat angles P-C4'-P energy: -38.557
tors. eta vs tors. theta energy: -82.612
Dist. restrs. and SS energy: 3.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -1040.642092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.642092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.864872 (E_RNA)
where:
Base-Base interactions energy: -745.684
where: short stacking energy: -302.021
Base-Backbone interact. energy: 2.229
local terms energy: -298.409615
where:
bonds (distance) C4'-P energy: -52.222
bonds (distance) P-C4' energy: -52.967
flat angles C4'-P-C4' energy: -68.385
flat angles P-C4'-P energy: -39.080
tors. eta vs tors. theta energy: -85.756
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: 10, replica: 7
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -1020.450749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.450749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.730849 (E_RNA)
where:
Base-Base interactions energy: -730.639
where: short stacking energy: -317.803
Base-Backbone interact. energy: -0.661
local terms energy: -295.430877
where:
bonds (distance) C4'-P energy: -43.102
bonds (distance) P-C4' energy: -56.384
flat angles C4'-P-C4' energy: -60.063
flat angles P-C4'-P energy: -44.552
tors. eta vs tors. theta energy: -91.330
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: 2
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1247.630205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.630205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.453436 (E_RNA)
where:
Base-Base interactions energy: -892.821
where: short stacking energy: -381.886
Base-Backbone interact. energy: -0.061
local terms energy: -355.571727
where:
bonds (distance) C4'-P energy: -61.418
bonds (distance) P-C4' energy: -57.580
flat angles C4'-P-C4' energy: -73.461
flat angles P-C4'-P energy: -52.090
tors. eta vs tors. theta energy: -111.024
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: 5
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1185.799406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.799406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.795997 (E_RNA)
where:
Base-Base interactions energy: -846.633
where: short stacking energy: -359.302
Base-Backbone interact. energy: -1.016
local terms energy: -339.146289
where:
bonds (distance) C4'-P energy: -59.979
bonds (distance) P-C4' energy: -65.925
flat angles C4'-P-C4' energy: -74.107
flat angles P-C4'-P energy: -43.510
tors. eta vs tors. theta energy: -95.626
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: 3, replica: 4
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -1218.966875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.966875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.710484 (E_RNA)
where:
Base-Base interactions energy: -874.609
where: short stacking energy: -380.321
Base-Backbone interact. energy: -1.660
local terms energy: -343.442103
where:
bonds (distance) C4'-P energy: -56.601
bonds (distance) P-C4' energy: -58.302
flat angles C4'-P-C4' energy: -67.052
flat angles P-C4'-P energy: -48.791
tors. eta vs tors. theta energy: -112.696
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: 4, replica: 6
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -1213.022307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.022307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.810312 (E_RNA)
where:
Base-Base interactions energy: -860.041
where: short stacking energy: -365.643
Base-Backbone interact. energy: -0.704
local terms energy: -353.065120
where:
bonds (distance) C4'-P energy: -56.355
bonds (distance) P-C4' energy: -64.009
flat angles C4'-P-C4' energy: -71.805
flat angles P-C4'-P energy: -49.468
tors. eta vs tors. theta energy: -111.428
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: 5, replica: 3
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -1188.626254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.626254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.376618 (E_RNA)
where:
Base-Base interactions energy: -868.553
where: short stacking energy: -360.625
Base-Backbone interact. energy: -0.101
local terms energy: -320.722457
where:
bonds (distance) C4'-P energy: -55.850
bonds (distance) P-C4' energy: -45.714
flat angles C4'-P-C4' energy: -68.368
flat angles P-C4'-P energy: -45.481
tors. eta vs tors. theta energy: -105.309
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: 6, replica: 10
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -1124.324568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.324568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.068626 (E_RNA)
where:
Base-Base interactions energy: -797.421
where: short stacking energy: -335.612
Base-Backbone interact. energy: 0.551
local terms energy: -329.198554
where:
bonds (distance) C4'-P energy: -55.215
bonds (distance) P-C4' energy: -59.033
flat angles C4'-P-C4' energy: -58.973
flat angles P-C4'-P energy: -55.146
tors. eta vs tors. theta energy: -100.831
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -1106.051183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.051183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.483888 (E_RNA)
where:
Base-Base interactions energy: -786.422
where: short stacking energy: -311.967
Base-Backbone interact. energy: -1.808
local terms energy: -320.253554
where:
bonds (distance) C4'-P energy: -56.900
bonds (distance) P-C4' energy: -54.516
flat angles C4'-P-C4' energy: -66.887
flat angles P-C4'-P energy: -53.036
tors. eta vs tors. theta energy: -88.915
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -1012.099310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.099310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.117545 (E_RNA)
where:
Base-Base interactions energy: -735.095
where: short stacking energy: -298.197
Base-Backbone interact. energy: -1.361
local terms energy: -284.661227
where:
bonds (distance) C4'-P energy: -50.795
bonds (distance) P-C4' energy: -44.737
flat angles C4'-P-C4' energy: -63.000
flat angles P-C4'-P energy: -38.356
tors. eta vs tors. theta energy: -87.773
Dist. restrs. and SS energy: 9.018 (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: 9
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -1036.574148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.574148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.302473 (E_RNA)
where:
Base-Base interactions energy: -760.706
where: short stacking energy: -307.600
Base-Backbone interact. energy: 0.124
local terms energy: -278.720715
where:
bonds (distance) C4'-P energy: -40.913
bonds (distance) P-C4' energy: -61.403
flat angles C4'-P-C4' energy: -64.903
flat angles P-C4'-P energy: -28.976
tors. eta vs tors. theta energy: -82.527
Dist. restrs. and SS energy: 2.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -1000.477055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.477055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.855171 (E_RNA)
where:
Base-Base interactions energy: -727.946
where: short stacking energy: -309.134
Base-Backbone interact. energy: 1.968
local terms energy: -278.877469
where:
bonds (distance) C4'-P energy: -34.489
bonds (distance) P-C4' energy: -59.702
flat angles C4'-P-C4' energy: -61.944
flat angles P-C4'-P energy: -36.983
tors. eta vs tors. theta energy: -85.760
Dist. restrs. and SS energy: 4.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1252.565377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.565377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.152760 (E_RNA)
where:
Base-Base interactions energy: -908.745
where: short stacking energy: -388.768
Base-Backbone interact. energy: -0.163
local terms energy: -344.245352
where:
bonds (distance) C4'-P energy: -66.286
bonds (distance) P-C4' energy: -49.061
flat angles C4'-P-C4' energy: -67.544
flat angles P-C4'-P energy: -52.265
tors. eta vs tors. theta energy: -109.090
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: 4
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1243.847506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.847506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.323792 (E_RNA)
where:
Base-Base interactions energy: -883.671
where: short stacking energy: -380.218
Base-Backbone interact. energy: -0.798
local terms energy: -359.855520
where:
bonds (distance) C4'-P energy: -56.613
bonds (distance) P-C4' energy: -64.123
flat angles C4'-P-C4' energy: -70.950
flat angles P-C4'-P energy: -51.849
tors. eta vs tors. theta energy: -116.321
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -1177.372107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.372107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.005311 (E_RNA)
where:
Base-Base interactions energy: -835.456
where: short stacking energy: -354.007
Base-Backbone interact. energy: 2.286
local terms energy: -344.835305
where:
bonds (distance) C4'-P energy: -62.156
bonds (distance) P-C4' energy: -59.636
flat angles C4'-P-C4' energy: -74.046
flat angles P-C4'-P energy: -51.802
tors. eta vs tors. theta energy: -97.195
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: 4, replica: 6
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -1210.535600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.535600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.888365 (E_RNA)
where:
Base-Base interactions energy: -870.695
where: short stacking energy: -374.680
Base-Backbone interact. energy: -0.118
local terms energy: -341.074809
where:
bonds (distance) C4'-P energy: -48.430
bonds (distance) P-C4' energy: -59.331
flat angles C4'-P-C4' energy: -72.004
flat angles P-C4'-P energy: -47.594
tors. eta vs tors. theta energy: -113.715
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -1190.714595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.714595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.755559 (E_RNA)
where:
Base-Base interactions energy: -863.961
where: short stacking energy: -357.228
Base-Backbone interact. energy: -0.026
local terms energy: -327.768839
where:
bonds (distance) C4'-P energy: -55.835
bonds (distance) P-C4' energy: -49.409
flat angles C4'-P-C4' energy: -69.006
flat angles P-C4'-P energy: -50.197
tors. eta vs tors. theta energy: -103.322
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: 6, replica: 10
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -1126.329960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.329960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.567430 (E_RNA)
where:
Base-Base interactions energy: -813.863
where: short stacking energy: -330.787
Base-Backbone interact. energy: 0.228
local terms energy: -313.932217
where:
bonds (distance) C4'-P energy: -58.278
bonds (distance) P-C4' energy: -59.142
flat angles C4'-P-C4' energy: -65.281
flat angles P-C4'-P energy: -33.024
tors. eta vs tors. theta energy: -98.208
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: 8
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -1098.608164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.608164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.959594 (E_RNA)
where:
Base-Base interactions energy: -801.016
where: short stacking energy: -314.631
Base-Backbone interact. energy: 0.614
local terms energy: -301.557945
where:
bonds (distance) C4'-P energy: -50.078
bonds (distance) P-C4' energy: -54.642
flat angles C4'-P-C4' energy: -72.504
flat angles P-C4'-P energy: -34.670
tors. eta vs tors. theta energy: -89.664
Dist. restrs. and SS energy: 3.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -1044.853237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.853237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.926736 (E_RNA)
where:
Base-Base interactions energy: -760.942
where: short stacking energy: -321.337
Base-Backbone interact. energy: 2.484
local terms energy: -288.469152
where:
bonds (distance) C4'-P energy: -55.012
bonds (distance) P-C4' energy: -49.551
flat angles C4'-P-C4' energy: -52.163
flat angles P-C4'-P energy: -44.495
tors. eta vs tors. theta energy: -87.249
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -1030.035021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.035021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.920177 (E_RNA)
where:
Base-Base interactions energy: -754.935
where: short stacking energy: -311.853
Base-Backbone interact. energy: -0.336
local terms energy: -277.649418
where:
bonds (distance) C4'-P energy: -43.933
bonds (distance) P-C4' energy: -55.441
flat angles C4'-P-C4' energy: -58.679
flat angles P-C4'-P energy: -33.441
tors. eta vs tors. theta energy: -86.155
Dist. restrs. and SS energy: 2.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -997.306650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.306650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.519496 (E_RNA)
where:
Base-Base interactions energy: -733.614
where: short stacking energy: -293.531
Base-Backbone interact. energy: 0.298
local terms energy: -273.204319
where:
bonds (distance) C4'-P energy: -50.058
bonds (distance) P-C4' energy: -36.306
flat angles C4'-P-C4' energy: -62.422
flat angles P-C4'-P energy: -35.299
tors. eta vs tors. theta energy: -89.120
Dist. restrs. and SS energy: 9.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1252.133652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.133652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.606179 (E_RNA)
where:
Base-Base interactions energy: -898.612
where: short stacking energy: -380.003
Base-Backbone interact. energy: -0.615
local terms energy: -353.379292
where:
bonds (distance) C4'-P energy: -47.726
bonds (distance) P-C4' energy: -60.195
flat angles C4'-P-C4' energy: -76.876
flat angles P-C4'-P energy: -58.312
tors. eta vs tors. theta energy: -110.271
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -1238.833203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.833203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.606842 (E_RNA)
where:
Base-Base interactions energy: -882.633
where: short stacking energy: -389.676
Base-Backbone interact. energy: -0.262
local terms energy: -356.711871
where:
bonds (distance) C4'-P energy: -59.108
bonds (distance) P-C4' energy: -59.470
flat angles C4'-P-C4' energy: -73.759
flat angles P-C4'-P energy: -54.040
tors. eta vs tors. theta energy: -110.335
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: 6
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -1217.553243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.553243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.547681 (E_RNA)
where:
Base-Base interactions energy: -882.834
where: short stacking energy: -385.730
Base-Backbone interact. energy: -0.413
local terms energy: -335.300258
where:
bonds (distance) C4'-P energy: -54.664
bonds (distance) P-C4' energy: -56.422
flat angles C4'-P-C4' energy: -71.353
flat angles P-C4'-P energy: -40.492
tors. eta vs tors. theta energy: -112.369
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: 4, replica: 5
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -1156.196201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.196201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.040928 (E_RNA)
where:
Base-Base interactions energy: -834.320
where: short stacking energy: -356.846
Base-Backbone interact. energy: 1.801
local terms energy: -324.521116
where:
bonds (distance) C4'-P energy: -54.102
bonds (distance) P-C4' energy: -56.691
flat angles C4'-P-C4' energy: -69.306
flat angles P-C4'-P energy: -44.263
tors. eta vs tors. theta energy: -100.160
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -1171.251148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.251148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.943994 (E_RNA)
where:
Base-Base interactions energy: -852.605
where: short stacking energy: -361.571
Base-Backbone interact. energy: -0.628
local terms energy: -318.710772
where:
bonds (distance) C4'-P energy: -38.726
bonds (distance) P-C4' energy: -61.567
flat angles C4'-P-C4' energy: -69.562
flat angles P-C4'-P energy: -44.598
tors. eta vs tors. theta energy: -104.258
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: 6, replica: 10
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -1131.234621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.234621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.390243 (E_RNA)
where:
Base-Base interactions energy: -817.733
where: short stacking energy: -343.044
Base-Backbone interact. energy: -0.175
local terms energy: -314.482193
where:
bonds (distance) C4'-P energy: -56.258
bonds (distance) P-C4' energy: -54.071
flat angles C4'-P-C4' energy: -64.447
flat angles P-C4'-P energy: -41.306
tors. eta vs tors. theta energy: -98.401
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -1081.906937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.906937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.807091 (E_RNA)
where:
Base-Base interactions energy: -805.894
where: short stacking energy: -317.182
Base-Backbone interact. energy: 0.592
local terms energy: -277.505035
where:
bonds (distance) C4'-P energy: -52.283
bonds (distance) P-C4' energy: -41.505
flat angles C4'-P-C4' energy: -60.453
flat angles P-C4'-P energy: -38.968
tors. eta vs tors. theta energy: -84.296
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: 8
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -1059.467024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.467024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.111015 (E_RNA)
where:
Base-Base interactions energy: -780.158
where: short stacking energy: -320.727
Base-Backbone interact. energy: 2.794
local terms energy: -284.747484
where:
bonds (distance) C4'-P energy: -51.001
bonds (distance) P-C4' energy: -57.031
flat angles C4'-P-C4' energy: -59.371
flat angles P-C4'-P energy: -31.905
tors. eta vs tors. theta energy: -85.440
Dist. restrs. and SS energy: 2.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -1013.138199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.138199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.121807 (E_RNA)
where:
Base-Base interactions energy: -749.333
where: short stacking energy: -301.498
Base-Backbone interact. energy: -1.006
local terms energy: -267.782719
where:
bonds (distance) C4'-P energy: -38.368
bonds (distance) P-C4' energy: -52.207
flat angles C4'-P-C4' energy: -59.877
flat angles P-C4'-P energy: -39.838
tors. eta vs tors. theta energy: -77.493
Dist. restrs. and SS energy: 4.984 (S_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: 250
Temperature: 1.350000
Total energy: -1012.460707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.460707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.876756 (E_RNA)
where:
Base-Base interactions energy: -751.251
where: short stacking energy: -314.595
Base-Backbone interact. energy: -0.249
local terms energy: -266.375863
where:
bonds (distance) C4'-P energy: -28.510
bonds (distance) P-C4' energy: -45.233
flat angles C4'-P-C4' energy: -62.950
flat angles P-C4'-P energy: -39.985
tors. eta vs tors. theta energy: -89.699
Dist. restrs. and SS energy: 5.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1248.988199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.988199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.337209 (E_RNA)
where:
Base-Base interactions energy: -888.432
where: short stacking energy: -378.981
Base-Backbone interact. energy: -0.629
local terms energy: -360.276010
where:
bonds (distance) C4'-P energy: -63.572
bonds (distance) P-C4' energy: -69.837
flat angles C4'-P-C4' energy: -71.116
flat angles P-C4'-P energy: -47.230
tors. eta vs tors. theta energy: -108.522
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: 6
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -1221.495487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.495487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.358186 (E_RNA)
where:
Base-Base interactions energy: -871.699
where: short stacking energy: -365.817
Base-Backbone interact. energy: -0.627
local terms energy: -350.032494
where:
bonds (distance) C4'-P energy: -56.660
bonds (distance) P-C4' energy: -61.370
flat angles C4'-P-C4' energy: -70.816
flat angles P-C4'-P energy: -53.160
tors. eta vs tors. theta energy: -108.027
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: 3, replica: 2
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -1221.679135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.679135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.555874 (E_RNA)
where:
Base-Base interactions energy: -869.858
where: short stacking energy: -363.525
Base-Backbone interact. energy: -0.179
local terms energy: -352.519282
where:
bonds (distance) C4'-P energy: -67.053
bonds (distance) P-C4' energy: -62.998
flat angles C4'-P-C4' energy: -68.405
flat angles P-C4'-P energy: -45.606
tors. eta vs tors. theta energy: -108.457
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: 4, replica: 5
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -1167.420139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.420139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.179693 (E_RNA)
where:
Base-Base interactions energy: -833.307
where: short stacking energy: -358.874
Base-Backbone interact. energy: -0.602
local terms energy: -334.270454
where:
bonds (distance) C4'-P energy: -58.735
bonds (distance) P-C4' energy: -60.979
flat angles C4'-P-C4' energy: -66.676
flat angles P-C4'-P energy: -50.569
tors. eta vs tors. theta energy: -97.312
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: 3
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -1175.041128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.041128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.795860 (E_RNA)
where:
Base-Base interactions energy: -866.783
where: short stacking energy: -351.357
Base-Backbone interact. energy: -0.139
local terms energy: -308.873640
where:
bonds (distance) C4'-P energy: -42.886
bonds (distance) P-C4' energy: -48.053
flat angles C4'-P-C4' energy: -73.128
flat angles P-C4'-P energy: -44.786
tors. eta vs tors. theta energy: -100.020
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: 10
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -1110.546059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.546059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.422054 (E_RNA)
where:
Base-Base interactions energy: -802.213
where: short stacking energy: -335.622
Base-Backbone interact. energy: -0.782
local terms energy: -308.427017
where:
bonds (distance) C4'-P energy: -59.497
bonds (distance) P-C4' energy: -43.382
flat angles C4'-P-C4' energy: -66.724
flat angles P-C4'-P energy: -41.674
tors. eta vs tors. theta energy: -97.149
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: 7, replica: 9
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -1089.034046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.034046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.606756 (E_RNA)
where:
Base-Base interactions energy: -786.412
where: short stacking energy: -332.795
Base-Backbone interact. energy: 0.503
local terms energy: -307.697068
where:
bonds (distance) C4'-P energy: -55.100
bonds (distance) P-C4' energy: -45.465
flat angles C4'-P-C4' energy: -70.037
flat angles P-C4'-P energy: -38.915
tors. eta vs tors. theta energy: -98.180
Dist. restrs. and SS energy: 4.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -1058.618085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.618085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.146479 (E_RNA)
where:
Base-Base interactions energy: -775.915
where: short stacking energy: -312.699
Base-Backbone interact. energy: 1.340
local terms energy: -286.571227
where:
bonds (distance) C4'-P energy: -51.171
bonds (distance) P-C4' energy: -47.551
flat angles C4'-P-C4' energy: -64.281
flat angles P-C4'-P energy: -39.654
tors. eta vs tors. theta energy: -83.914
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -1002.912601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.912601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.267454 (E_RNA)
where:
Base-Base interactions energy: -721.501
where: short stacking energy: -290.042
Base-Backbone interact. energy: -1.163
local terms energy: -281.603774
where:
bonds (distance) C4'-P energy: -46.088
bonds (distance) P-C4' energy: -47.224
flat angles C4'-P-C4' energy: -62.919
flat angles P-C4'-P energy: -40.493
tors. eta vs tors. theta energy: -84.880
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: 10, replica: 7
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -982.119686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.119686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.286506 (E_RNA)
where:
Base-Base interactions energy: -710.650
where: short stacking energy: -312.692
Base-Backbone interact. energy: 3.443
local terms energy: -282.079140
where:
bonds (distance) C4'-P energy: -53.721
bonds (distance) P-C4' energy: -40.651
flat angles C4'-P-C4' energy: -63.472
flat angles P-C4'-P energy: -40.220
tors. eta vs tors. theta energy: -84.015
Dist. restrs. and SS energy: 7.167 (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: 252
Temperature: 0.900000
Total energy: -1255.049575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.049575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.917750 (E_RNA)
where:
Base-Base interactions energy: -888.674
where: short stacking energy: -382.715
Base-Backbone interact. energy: -0.406
local terms energy: -366.837167
where:
bonds (distance) C4'-P energy: -61.619
bonds (distance) P-C4' energy: -62.380
flat angles C4'-P-C4' energy: -72.514
flat angles P-C4'-P energy: -53.846
tors. eta vs tors. theta energy: -116.478
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: 2, replica: 6
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1221.522420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.522420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.192908 (E_RNA)
where:
Base-Base interactions energy: -876.718
where: short stacking energy: -367.624
Base-Backbone interact. energy: -0.966
local terms energy: -344.508667
where:
bonds (distance) C4'-P energy: -59.170
bonds (distance) P-C4' energy: -64.317
flat angles C4'-P-C4' energy: -73.985
flat angles P-C4'-P energy: -45.747
tors. eta vs tors. theta energy: -101.289
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: 3, replica: 2
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -1220.511337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.511337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.180581 (E_RNA)
where:
Base-Base interactions energy: -868.917
where: short stacking energy: -371.983
Base-Backbone interact. energy: -0.159
local terms energy: -352.104562
where:
bonds (distance) C4'-P energy: -67.588
bonds (distance) P-C4' energy: -55.467
flat angles C4'-P-C4' energy: -67.855
flat angles P-C4'-P energy: -49.850
tors. eta vs tors. theta energy: -111.345
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: 5
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -1175.884629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.884629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.640933 (E_RNA)
where:
Base-Base interactions energy: -852.397
where: short stacking energy: -360.522
Base-Backbone interact. energy: -1.619
local terms energy: -322.624891
where:
bonds (distance) C4'-P energy: -51.860
bonds (distance) P-C4' energy: -59.718
flat angles C4'-P-C4' energy: -67.655
flat angles P-C4'-P energy: -39.905
tors. eta vs tors. theta energy: -103.487
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: 5, replica: 3
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -1154.733142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.733142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.467014 (E_RNA)
where:
Base-Base interactions energy: -833.293
where: short stacking energy: -348.768
Base-Backbone interact. energy: -0.443
local terms energy: -321.730360
where:
bonds (distance) C4'-P energy: -51.490
bonds (distance) P-C4' energy: -41.780
flat angles C4'-P-C4' energy: -75.816
flat angles P-C4'-P energy: -47.084
tors. eta vs tors. theta energy: -105.560
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: 10
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -1119.089661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.089661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.708244 (E_RNA)
where:
Base-Base interactions energy: -815.168
where: short stacking energy: -337.484
Base-Backbone interact. energy: 2.222
local terms energy: -306.762618
where:
bonds (distance) C4'-P energy: -49.581
bonds (distance) P-C4' energy: -45.018
flat angles C4'-P-C4' energy: -64.871
flat angles P-C4'-P energy: -46.651
tors. eta vs tors. theta energy: -100.642
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: 9
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -1074.035403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.035403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.978843 (E_RNA)
where:
Base-Base interactions energy: -767.579
where: short stacking energy: -317.619
Base-Backbone interact. energy: 2.402
local terms energy: -310.801847
where:
bonds (distance) C4'-P energy: -52.676
bonds (distance) P-C4' energy: -61.362
flat angles C4'-P-C4' energy: -63.981
flat angles P-C4'-P energy: -42.872
tors. eta vs tors. theta energy: -89.911
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -1092.205504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.205504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.136662 (E_RNA)
where:
Base-Base interactions energy: -810.075
where: short stacking energy: -338.202
Base-Backbone interact. energy: 2.238
local terms energy: -286.299194
where:
bonds (distance) C4'-P energy: -52.856
bonds (distance) P-C4' energy: -43.959
flat angles C4'-P-C4' energy: -60.054
flat angles P-C4'-P energy: -40.234
tors. eta vs tors. theta energy: -89.195
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -1025.520360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.520360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.110981 (E_RNA)
where:
Base-Base interactions energy: -764.240
where: short stacking energy: -337.403
Base-Backbone interact. energy: 0.228
local terms energy: -267.098701
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -48.690
flat angles C4'-P-C4' energy: -55.840
flat angles P-C4'-P energy: -42.017
tors. eta vs tors. theta energy: -94.609
Dist. restrs. and SS energy: 5.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -1002.651954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.651954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.075099 (E_RNA)
where:
Base-Base interactions energy: -745.756
where: short stacking energy: -288.932
Base-Backbone interact. energy: -0.614
local terms energy: -257.704630
where:
bonds (distance) C4'-P energy: -38.085
bonds (distance) P-C4' energy: -35.127
flat angles C4'-P-C4' energy: -62.668
flat angles P-C4'-P energy: -40.271
tors. eta vs tors. theta energy: -81.554
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: 1, replica: 4
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1253.031622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.031622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.747289 (E_RNA)
where:
Base-Base interactions energy: -893.718
where: short stacking energy: -379.985
Base-Backbone interact. energy: -0.664
local terms energy: -359.365204
where:
bonds (distance) C4'-P energy: -55.064
bonds (distance) P-C4' energy: -64.788
flat angles C4'-P-C4' energy: -75.430
flat angles P-C4'-P energy: -52.772
tors. eta vs tors. theta energy: -111.311
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: 2, replica: 2
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1251.965276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.965276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.493765 (E_RNA)
where:
Base-Base interactions energy: -881.770
where: short stacking energy: -364.115
Base-Backbone interact. energy: -1.151
local terms energy: -369.573222
where:
bonds (distance) C4'-P energy: -63.913
bonds (distance) P-C4' energy: -74.106
flat angles C4'-P-C4' energy: -75.703
flat angles P-C4'-P energy: -47.854
tors. eta vs tors. theta energy: -107.997
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: 3, replica: 6
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -1196.407489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.407489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.440951 (E_RNA)
where:
Base-Base interactions energy: -868.278
where: short stacking energy: -365.463
Base-Backbone interact. energy: -1.579
local terms energy: -327.583696
where:
bonds (distance) C4'-P energy: -48.252
bonds (distance) P-C4' energy: -59.543
flat angles C4'-P-C4' energy: -74.250
flat angles P-C4'-P energy: -37.399
tors. eta vs tors. theta energy: -108.140
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: 4, replica: 5
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -1162.121143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.121143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.749608 (E_RNA)
where:
Base-Base interactions energy: -834.921
where: short stacking energy: -345.285
Base-Backbone interact. energy: -1.363
local terms energy: -326.464790
where:
bonds (distance) C4'-P energy: -47.967
bonds (distance) P-C4' energy: -54.226
flat angles C4'-P-C4' energy: -73.497
flat angles P-C4'-P energy: -47.750
tors. eta vs tors. theta energy: -103.025
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: 5, replica: 3
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -1153.404618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.404618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.638069 (E_RNA)
where:
Base-Base interactions energy: -832.557
where: short stacking energy: -342.182
Base-Backbone interact. energy: 0.353
local terms energy: -322.434372
where:
bonds (distance) C4'-P energy: -51.685
bonds (distance) P-C4' energy: -55.283
flat angles C4'-P-C4' energy: -69.584
flat angles P-C4'-P energy: -46.163
tors. eta vs tors. theta energy: -99.720
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -1109.680183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.680183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.203605 (E_RNA)
where:
Base-Base interactions energy: -810.819
where: short stacking energy: -326.820
Base-Backbone interact. energy: -1.480
local terms energy: -298.904219
where:
bonds (distance) C4'-P energy: -55.196
bonds (distance) P-C4' energy: -50.314
flat angles C4'-P-C4' energy: -60.985
flat angles P-C4'-P energy: -44.911
tors. eta vs tors. theta energy: -87.498
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: 7, replica: 10
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -1085.756139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.756139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.684376 (E_RNA)
where:
Base-Base interactions energy: -797.040
where: short stacking energy: -327.614
Base-Backbone interact. energy: 3.421
local terms energy: -294.064830
where:
bonds (distance) C4'-P energy: -55.707
bonds (distance) P-C4' energy: -38.657
flat angles C4'-P-C4' energy: -65.257
flat angles P-C4'-P energy: -43.118
tors. eta vs tors. theta energy: -91.325
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -1055.957311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.957311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.490223 (E_RNA)
where:
Base-Base interactions energy: -786.629
where: short stacking energy: -330.712
Base-Backbone interact. energy: 2.153
local terms energy: -275.013899
where:
bonds (distance) C4'-P energy: -37.229
bonds (distance) P-C4' energy: -43.348
flat angles C4'-P-C4' energy: -60.814
flat angles P-C4'-P energy: -36.752
tors. eta vs tors. theta energy: -96.872
Dist. restrs. and SS energy: 3.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -1037.995682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.995682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.344318 (E_RNA)
where:
Base-Base interactions energy: -773.284
where: short stacking energy: -306.438
Base-Backbone interact. energy: -1.671
local terms energy: -264.389449
where:
bonds (distance) C4'-P energy: -44.822
bonds (distance) P-C4' energy: -34.356
flat angles C4'-P-C4' energy: -59.358
flat angles P-C4'-P energy: -40.503
tors. eta vs tors. theta energy: -85.351
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: 10, replica: 1
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -1013.097979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.097979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.989272 (E_RNA)
where:
Base-Base interactions energy: -757.492
where: short stacking energy: -315.592
Base-Backbone interact. energy: -0.723
local terms energy: -258.774241
where:
bonds (distance) C4'-P energy: -48.192
bonds (distance) P-C4' energy: -30.522
flat angles C4'-P-C4' energy: -60.623
flat angles P-C4'-P energy: -27.079
tors. eta vs tors. theta energy: -92.358
Dist. restrs. and SS energy: 3.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1256.487730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.487730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.263476 (E_RNA)
where:
Base-Base interactions energy: -902.206
where: short stacking energy: -388.272
Base-Backbone interact. energy: -1.375
local terms energy: -354.682066
where:
bonds (distance) C4'-P energy: -62.987
bonds (distance) P-C4' energy: -70.108
flat angles C4'-P-C4' energy: -63.488
flat angles P-C4'-P energy: -47.232
tors. eta vs tors. theta energy: -110.868
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1237.779019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.779019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.555303 (E_RNA)
where:
Base-Base interactions energy: -877.077
where: short stacking energy: -367.543
Base-Backbone interact. energy: 0.630
local terms energy: -362.108457
where:
bonds (distance) C4'-P energy: -65.702
bonds (distance) P-C4' energy: -60.123
flat angles C4'-P-C4' energy: -75.926
flat angles P-C4'-P energy: -53.576
tors. eta vs tors. theta energy: -106.781
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: 3, replica: 6
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -1224.387184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.387184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.191097 (E_RNA)
where:
Base-Base interactions energy: -868.927
where: short stacking energy: -366.510
Base-Backbone interact. energy: -0.421
local terms energy: -355.842543
where:
bonds (distance) C4'-P energy: -58.925
bonds (distance) P-C4' energy: -65.048
flat angles C4'-P-C4' energy: -78.616
flat angles P-C4'-P energy: -51.626
tors. eta vs tors. theta energy: -101.627
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -1171.021876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.021876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.940018 (E_RNA)
where:
Base-Base interactions energy: -833.875
where: short stacking energy: -348.964
Base-Backbone interact. energy: -0.055
local terms energy: -338.010146
where:
bonds (distance) C4'-P energy: -55.672
bonds (distance) P-C4' energy: -57.267
flat angles C4'-P-C4' energy: -72.766
flat angles P-C4'-P energy: -47.864
tors. eta vs tors. theta energy: -104.442
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -1169.434138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.434138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.446772 (E_RNA)
where:
Base-Base interactions energy: -842.293
where: short stacking energy: -357.167
Base-Backbone interact. energy: 0.325
local terms energy: -328.478432
where:
bonds (distance) C4'-P energy: -51.181
bonds (distance) P-C4' energy: -57.918
flat angles C4'-P-C4' energy: -67.218
flat angles P-C4'-P energy: -47.747
tors. eta vs tors. theta energy: -104.414
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -1093.666112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.666112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.934618 (E_RNA)
where:
Base-Base interactions energy: -794.674
where: short stacking energy: -326.611
Base-Backbone interact. energy: 3.568
local terms energy: -303.828682
where:
bonds (distance) C4'-P energy: -47.841
bonds (distance) P-C4' energy: -55.544
flat angles C4'-P-C4' energy: -58.630
flat angles P-C4'-P energy: -48.648
tors. eta vs tors. theta energy: -93.165
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -1091.901946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.901946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.494082 (E_RNA)
where:
Base-Base interactions energy: -802.834
where: short stacking energy: -348.365
Base-Backbone interact. energy: 0.538
local terms energy: -291.197738
where:
bonds (distance) C4'-P energy: -46.777
bonds (distance) P-C4' energy: -46.748
flat angles C4'-P-C4' energy: -61.416
flat angles P-C4'-P energy: -39.890
tors. eta vs tors. theta energy: -96.367
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: 10
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -1066.050743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.050743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.676923 (E_RNA)
where:
Base-Base interactions energy: -770.813
where: short stacking energy: -317.279
Base-Backbone interact. energy: 2.527
local terms energy: -299.390493
where:
bonds (distance) C4'-P energy: -45.251
bonds (distance) P-C4' energy: -52.649
flat angles C4'-P-C4' energy: -59.078
flat angles P-C4'-P energy: -49.422
tors. eta vs tors. theta energy: -92.991
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: 9, replica: 8
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -1015.038201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.038201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.119640 (E_RNA)
where:
Base-Base interactions energy: -737.177
where: short stacking energy: -323.045
Base-Backbone interact. energy: -0.681
local terms energy: -280.262056
where:
bonds (distance) C4'-P energy: -46.906
bonds (distance) P-C4' energy: -49.240
flat angles C4'-P-C4' energy: -58.053
flat angles P-C4'-P energy: -42.076
tors. eta vs tors. theta energy: -83.986
Dist. restrs. and SS energy: 3.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -968.068157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.068157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.057836 (E_RNA)
where:
Base-Base interactions energy: -709.203
where: short stacking energy: -273.749
Base-Backbone interact. energy: -0.758
local terms energy: -260.096349
where:
bonds (distance) C4'-P energy: -34.624
bonds (distance) P-C4' energy: -47.140
flat angles C4'-P-C4' energy: -54.657
flat angles P-C4'-P energy: -40.453
tors. eta vs tors. theta energy: -83.222
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: 1, replica: 4
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -1267.787402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.787402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.524949 (E_RNA)
where:
Base-Base interactions energy: -905.582
where: short stacking energy: -389.247
Base-Backbone interact. energy: -0.319
local terms energy: -362.624183
where:
bonds (distance) C4'-P energy: -64.751
bonds (distance) P-C4' energy: -61.470
flat angles C4'-P-C4' energy: -74.611
flat angles P-C4'-P energy: -46.737
tors. eta vs tors. theta energy: -115.055
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: 6
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1215.774588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.774588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.714985 (E_RNA)
where:
Base-Base interactions energy: -891.794
where: short stacking energy: -379.153
Base-Backbone interact. energy: -0.341
local terms energy: -324.580179
where:
bonds (distance) C4'-P energy: -55.056
bonds (distance) P-C4' energy: -55.165
flat angles C4'-P-C4' energy: -57.943
flat angles P-C4'-P energy: -54.032
tors. eta vs tors. theta energy: -102.385
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -1228.605790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.605790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.213626 (E_RNA)
where:
Base-Base interactions energy: -876.115
where: short stacking energy: -371.039
Base-Backbone interact. energy: -1.046
local terms energy: -352.052429
where:
bonds (distance) C4'-P energy: -62.936
bonds (distance) P-C4' energy: -64.152
flat angles C4'-P-C4' energy: -67.610
flat angles P-C4'-P energy: -53.441
tors. eta vs tors. theta energy: -103.913
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: 4, replica: 5
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -1167.227773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.227773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.686016 (E_RNA)
where:
Base-Base interactions energy: -839.915
where: short stacking energy: -353.228
Base-Backbone interact. energy: 1.828
local terms energy: -329.598988
where:
bonds (distance) C4'-P energy: -55.516
bonds (distance) P-C4' energy: -57.941
flat angles C4'-P-C4' energy: -66.761
flat angles P-C4'-P energy: -48.207
tors. eta vs tors. theta energy: -101.175
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -1168.520341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.520341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.106970 (E_RNA)
where:
Base-Base interactions energy: -841.636
where: short stacking energy: -352.164
Base-Backbone interact. energy: -0.059
local terms energy: -327.412586
where:
bonds (distance) C4'-P energy: -56.296
bonds (distance) P-C4' energy: -49.062
flat angles C4'-P-C4' energy: -66.419
flat angles P-C4'-P energy: -46.491
tors. eta vs tors. theta energy: -109.144
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: 6, replica: 9
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -1117.810006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.810006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.469176 (E_RNA)
where:
Base-Base interactions energy: -820.858
where: short stacking energy: -329.535
Base-Backbone interact. energy: -1.330
local terms energy: -297.281275
where:
bonds (distance) C4'-P energy: -45.374
bonds (distance) P-C4' energy: -49.550
flat angles C4'-P-C4' energy: -57.531
flat angles P-C4'-P energy: -49.897
tors. eta vs tors. theta energy: -94.929
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: 7, replica: 7
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -1097.104994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.104994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.332074 (E_RNA)
where:
Base-Base interactions energy: -784.614
where: short stacking energy: -318.575
Base-Backbone interact. energy: -0.839
local terms energy: -313.879260
where:
bonds (distance) C4'-P energy: -55.458
bonds (distance) P-C4' energy: -56.533
flat angles C4'-P-C4' energy: -62.334
flat angles P-C4'-P energy: -43.624
tors. eta vs tors. theta energy: -95.930
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -1048.406672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.406672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.064338 (E_RNA)
where:
Base-Base interactions energy: -757.220
where: short stacking energy: -314.096
Base-Backbone interact. energy: 0.428
local terms energy: -296.272350
where:
bonds (distance) C4'-P energy: -57.753
bonds (distance) P-C4' energy: -45.066
flat angles C4'-P-C4' energy: -53.145
flat angles P-C4'-P energy: -52.219
tors. eta vs tors. theta energy: -88.088
Dist. restrs. and SS energy: 4.658 (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: 8
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -1019.360480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.360480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.202557 (E_RNA)
where:
Base-Base interactions energy: -733.129
where: short stacking energy: -290.490
Base-Backbone interact. energy: 0.508
local terms energy: -289.581611
where:
bonds (distance) C4'-P energy: -52.747
bonds (distance) P-C4' energy: -52.219
flat angles C4'-P-C4' energy: -60.961
flat angles P-C4'-P energy: -43.849
tors. eta vs tors. theta energy: -79.805
Dist. restrs. and SS energy: 2.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -966.368770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.368770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.831413 (E_RNA)
where:
Base-Base interactions energy: -708.535
where: short stacking energy: -269.659
Base-Backbone interact. energy: 4.989
local terms energy: -265.285612
where:
bonds (distance) C4'-P energy: -48.328
bonds (distance) P-C4' energy: -45.419
flat angles C4'-P-C4' energy: -57.776
flat angles P-C4'-P energy: -37.639
tors. eta vs tors. theta energy: -76.123
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -1249.775465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.775465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.351808 (E_RNA)
where:
Base-Base interactions energy: -903.419
where: short stacking energy: -382.209
Base-Backbone interact. energy: -0.048
local terms energy: -346.884825
where:
bonds (distance) C4'-P energy: -49.606
bonds (distance) P-C4' energy: -57.557
flat angles C4'-P-C4' energy: -74.073
flat angles P-C4'-P energy: -51.110
tors. eta vs tors. theta energy: -114.538
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: 2, replica: 6
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -1231.207681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.207681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.793872 (E_RNA)
where:
Base-Base interactions energy: -876.256
where: short stacking energy: -367.920
Base-Backbone interact. energy: -0.755
local terms energy: -354.783011
where:
bonds (distance) C4'-P energy: -59.058
bonds (distance) P-C4' energy: -64.221
flat angles C4'-P-C4' energy: -69.382
flat angles P-C4'-P energy: -55.508
tors. eta vs tors. theta energy: -106.614
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: 2
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -1237.096940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.096940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.589702 (E_RNA)
where:
Base-Base interactions energy: -875.584
where: short stacking energy: -375.284
Base-Backbone interact. energy: -1.051
local terms energy: -360.955089
where:
bonds (distance) C4'-P energy: -62.731
bonds (distance) P-C4' energy: -62.765
flat angles C4'-P-C4' energy: -73.351
flat angles P-C4'-P energy: -53.782
tors. eta vs tors. theta energy: -108.327
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: 4, replica: 5
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -1149.590104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.590104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.112770 (E_RNA)
where:
Base-Base interactions energy: -831.964
where: short stacking energy: -339.593
Base-Backbone interact. energy: -0.949
local terms energy: -317.200124
where:
bonds (distance) C4'-P energy: -47.984
bonds (distance) P-C4' energy: -61.145
flat angles C4'-P-C4' energy: -68.268
flat angles P-C4'-P energy: -43.416
tors. eta vs tors. theta energy: -96.387
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: 3
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -1180.296078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.296078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.361901 (E_RNA)
where:
Base-Base interactions energy: -844.991
where: short stacking energy: -360.224
Base-Backbone interact. energy: -0.210
local terms energy: -336.160566
where:
bonds (distance) C4'-P energy: -53.786
bonds (distance) P-C4' energy: -57.242
flat angles C4'-P-C4' energy: -72.613
flat angles P-C4'-P energy: -42.972
tors. eta vs tors. theta energy: -109.547
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: 6, replica: 9
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -1108.663190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.663190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.498050 (E_RNA)
where:
Base-Base interactions energy: -801.229
where: short stacking energy: -324.556
Base-Backbone interact. energy: -0.734
local terms energy: -308.534927
where:
bonds (distance) C4'-P energy: -51.390
bonds (distance) P-C4' energy: -60.431
flat angles C4'-P-C4' energy: -61.631
flat angles P-C4'-P energy: -45.575
tors. eta vs tors. theta energy: -89.509
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: 7, replica: 7
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -1097.285973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.285973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.215921 (E_RNA)
where:
Base-Base interactions energy: -791.739
where: short stacking energy: -317.527
Base-Backbone interact. energy: -0.854
local terms energy: -305.623292
where:
bonds (distance) C4'-P energy: -46.895
bonds (distance) P-C4' energy: -55.876
flat angles C4'-P-C4' energy: -61.470
flat angles P-C4'-P energy: -45.327
tors. eta vs tors. theta energy: -96.054
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -1063.266928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.266928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.323195 (E_RNA)
where:
Base-Base interactions energy: -772.994
where: short stacking energy: -331.001
Base-Backbone interact. energy: -0.600
local terms energy: -296.729144
where:
bonds (distance) C4'-P energy: -47.299
bonds (distance) P-C4' energy: -58.765
flat angles C4'-P-C4' energy: -61.992
flat angles P-C4'-P energy: -40.232
tors. eta vs tors. theta energy: -88.441
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: 9, replica: 8
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -1054.447515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.447515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.695244 (E_RNA)
where:
Base-Base interactions energy: -782.567
where: short stacking energy: -318.774
Base-Backbone interact. energy: 0.152
local terms energy: -274.280391
where:
bonds (distance) C4'-P energy: -44.576
bonds (distance) P-C4' energy: -43.995
flat angles C4'-P-C4' energy: -59.669
flat angles P-C4'-P energy: -37.211
tors. eta vs tors. theta energy: -88.829
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -917.805951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.805951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.725247 (E_RNA)
where:
Base-Base interactions energy: -689.677
where: short stacking energy: -278.363
Base-Backbone interact. energy: -1.998
local terms energy: -234.049944
where:
bonds (distance) C4'-P energy: -38.672
bonds (distance) P-C4' energy: -47.238
flat angles C4'-P-C4' energy: -51.273
flat angles P-C4'-P energy: -30.622
tors. eta vs tors. theta energy: -66.244
Dist. restrs. and SS energy: 7.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -1257.190592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.190592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.587212 (E_RNA)
where:
Base-Base interactions energy: -885.311
where: short stacking energy: -383.411
Base-Backbone interact. energy: -0.330
local terms energy: -372.945835
where:
bonds (distance) C4'-P energy: -63.951
bonds (distance) P-C4' energy: -64.405
flat angles C4'-P-C4' energy: -75.390
flat angles P-C4'-P energy: -53.011
tors. eta vs tors. theta energy: -116.188
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -1242.978543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.978543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.596205 (E_RNA)
where:
Base-Base interactions energy: -874.655
where: short stacking energy: -377.742
Base-Backbone interact. energy: -0.613
local terms energy: -368.328482
where:
bonds (distance) C4'-P energy: -54.296
bonds (distance) P-C4' energy: -70.154
flat angles C4'-P-C4' energy: -73.627
flat angles P-C4'-P energy: -55.681
tors. eta vs tors. theta energy: -114.571
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: 3, replica: 6
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -1192.256021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.256021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.930304 (E_RNA)
where:
Base-Base interactions energy: -855.105
where: short stacking energy: -353.346
Base-Backbone interact. energy: -1.340
local terms energy: -337.485249
where:
bonds (distance) C4'-P energy: -64.610
bonds (distance) P-C4' energy: -48.793
flat angles C4'-P-C4' energy: -66.993
flat angles P-C4'-P energy: -54.997
tors. eta vs tors. theta energy: -102.092
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: 4, replica: 3
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -1190.316422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.316422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.991255 (E_RNA)
where:
Base-Base interactions energy: -840.154
where: short stacking energy: -366.426
Base-Backbone interact. energy: -0.179
local terms energy: -351.657832
where:
bonds (distance) C4'-P energy: -69.089
bonds (distance) P-C4' energy: -53.306
flat angles C4'-P-C4' energy: -64.446
flat angles P-C4'-P energy: -56.697
tors. eta vs tors. theta energy: -108.119
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -1145.185227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.185227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.754826 (E_RNA)
where:
Base-Base interactions energy: -818.350
where: short stacking energy: -357.771
Base-Backbone interact. energy: -0.794
local terms energy: -326.610833
where:
bonds (distance) C4'-P energy: -56.850
bonds (distance) P-C4' energy: -56.520
flat angles C4'-P-C4' energy: -64.130
flat angles P-C4'-P energy: -43.307
tors. eta vs tors. theta energy: -105.803
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -1120.725584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.725584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.459543 (E_RNA)
where:
Base-Base interactions energy: -815.280
where: short stacking energy: -319.573
Base-Backbone interact. energy: -1.036
local terms energy: -305.144031
where:
bonds (distance) C4'-P energy: -54.644
bonds (distance) P-C4' energy: -51.001
flat angles C4'-P-C4' energy: -68.965
flat angles P-C4'-P energy: -37.105
tors. eta vs tors. theta energy: -93.430
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: 7, replica: 9
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -1092.737266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.737266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.809327 (E_RNA)
where:
Base-Base interactions energy: -776.427
where: short stacking energy: -309.502
Base-Backbone interact. energy: -2.358
local terms energy: -315.024205
where:
bonds (distance) C4'-P energy: -53.406
bonds (distance) P-C4' energy: -55.032
flat angles C4'-P-C4' energy: -68.941
flat angles P-C4'-P energy: -43.835
tors. eta vs tors. theta energy: -93.810
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: 10
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -1075.701089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.701089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.734887 (E_RNA)
where:
Base-Base interactions energy: -788.899
where: short stacking energy: -330.260
Base-Backbone interact. energy: -2.020
local terms energy: -285.815903
where:
bonds (distance) C4'-P energy: -39.062
bonds (distance) P-C4' energy: -49.541
flat angles C4'-P-C4' energy: -61.668
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -93.551
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -1044.341614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.341614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.185334 (E_RNA)
where:
Base-Base interactions energy: -753.030
where: short stacking energy: -313.045
Base-Backbone interact. energy: -2.306
local terms energy: -291.848649
where:
bonds (distance) C4'-P energy: -51.790
bonds (distance) P-C4' energy: -49.560
flat angles C4'-P-C4' energy: -61.981
flat angles P-C4'-P energy: -39.929
tors. eta vs tors. theta energy: -88.589
Dist. restrs. and SS energy: 2.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -929.136694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.136694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.881309 (E_RNA)
where:
Base-Base interactions energy: -665.919
where: short stacking energy: -266.622
Base-Backbone interact. energy: 1.567
local terms energy: -273.529812
where:
bonds (distance) C4'-P energy: -59.368
bonds (distance) P-C4' energy: -44.325
flat angles C4'-P-C4' energy: -59.957
flat angles P-C4'-P energy: -40.230
tors. eta vs tors. theta energy: -69.649
Dist. restrs. and SS energy: 8.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1273.578374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.578374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.903008 (E_RNA)
where:
Base-Base interactions energy: -900.303
where: short stacking energy: -384.179
Base-Backbone interact. energy: -0.122
local terms energy: -373.477778
where:
bonds (distance) C4'-P energy: -66.036
bonds (distance) P-C4' energy: -58.239
flat angles C4'-P-C4' energy: -77.384
flat angles P-C4'-P energy: -56.326
tors. eta vs tors. theta energy: -115.493
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: 2, replica: 4
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -1245.122391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.122391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.555980 (E_RNA)
where:
Base-Base interactions energy: -887.036
where: short stacking energy: -394.947
Base-Backbone interact. energy: -1.165
local terms energy: -357.355145
where:
bonds (distance) C4'-P energy: -52.644
bonds (distance) P-C4' energy: -65.568
flat angles C4'-P-C4' energy: -71.505
flat angles P-C4'-P energy: -54.100
tors. eta vs tors. theta energy: -113.538
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: 3, replica: 3
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -1211.553890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.553890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.208013 (E_RNA)
where:
Base-Base interactions energy: -858.300
where: short stacking energy: -364.399
Base-Backbone interact. energy: -0.178
local terms energy: -353.729965
where:
bonds (distance) C4'-P energy: -67.494
bonds (distance) P-C4' energy: -60.469
flat angles C4'-P-C4' energy: -72.065
flat angles P-C4'-P energy: -45.945
tors. eta vs tors. theta energy: -107.757
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -1204.543674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.543674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.342115 (E_RNA)
where:
Base-Base interactions energy: -875.595
where: short stacking energy: -371.864
Base-Backbone interact. energy: -0.127
local terms energy: -329.619714
where:
bonds (distance) C4'-P energy: -57.949
bonds (distance) P-C4' energy: -56.829
flat angles C4'-P-C4' energy: -64.992
flat angles P-C4'-P energy: -46.155
tors. eta vs tors. theta energy: -103.694
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -1139.654160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.654160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.197880 (E_RNA)
where:
Base-Base interactions energy: -816.797
where: short stacking energy: -346.223
Base-Backbone interact. energy: -0.613
local terms energy: -330.787465
where:
bonds (distance) C4'-P energy: -53.707
bonds (distance) P-C4' energy: -58.478
flat angles C4'-P-C4' energy: -69.289
flat angles P-C4'-P energy: -44.483
tors. eta vs tors. theta energy: -104.831
Dist. restrs. and SS energy: 8.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -1120.579768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.579768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.731648 (E_RNA)
where:
Base-Base interactions energy: -814.319
where: short stacking energy: -342.639
Base-Backbone interact. energy: -0.656
local terms energy: -306.756595
where:
bonds (distance) C4'-P energy: -56.220
bonds (distance) P-C4' energy: -55.552
flat angles C4'-P-C4' energy: -65.727
flat angles P-C4'-P energy: -30.959
tors. eta vs tors. theta energy: -98.298
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -1091.661919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.661919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.277506 (E_RNA)
where:
Base-Base interactions energy: -805.922
where: short stacking energy: -323.908
Base-Backbone interact. energy: 0.190
local terms energy: -286.545616
where:
bonds (distance) C4'-P energy: -56.364
bonds (distance) P-C4' energy: -48.399
flat angles C4'-P-C4' energy: -57.341
flat angles P-C4'-P energy: -38.257
tors. eta vs tors. theta energy: -86.186
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -1091.289048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.289048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.958226 (E_RNA)
where:
Base-Base interactions energy: -787.854
where: short stacking energy: -330.664
Base-Backbone interact. energy: 2.628
local terms energy: -307.732432
where:
bonds (distance) C4'-P energy: -53.653
bonds (distance) P-C4' energy: -48.998
flat angles C4'-P-C4' energy: -64.546
flat angles P-C4'-P energy: -45.766
tors. eta vs tors. theta energy: -94.768
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: 8
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -1068.447627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.447627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.508231 (E_RNA)
where:
Base-Base interactions energy: -769.495
where: short stacking energy: -315.451
Base-Backbone interact. energy: -1.131
local terms energy: -299.882284
where:
bonds (distance) C4'-P energy: -49.921
bonds (distance) P-C4' energy: -55.127
flat angles C4'-P-C4' energy: -60.915
flat angles P-C4'-P energy: -43.404
tors. eta vs tors. theta energy: -90.516
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -971.827818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.827818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.193120 (E_RNA)
where:
Base-Base interactions energy: -701.797
where: short stacking energy: -281.640
Base-Backbone interact. energy: -1.582
local terms energy: -274.814086
where:
bonds (distance) C4'-P energy: -47.404
bonds (distance) P-C4' energy: -50.274
flat angles C4'-P-C4' energy: -58.094
flat angles P-C4'-P energy: -37.977
tors. eta vs tors. theta energy: -81.064
Dist. restrs. and SS energy: 6.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1252.504825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.504825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.858694 (E_RNA)
where:
Base-Base interactions energy: -886.485
where: short stacking energy: -372.864
Base-Backbone interact. energy: -0.636
local terms energy: -365.737928
where:
bonds (distance) C4'-P energy: -65.468
bonds (distance) P-C4' energy: -69.666
flat angles C4'-P-C4' energy: -72.234
flat angles P-C4'-P energy: -51.554
tors. eta vs tors. theta energy: -106.816
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -1249.216232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.216232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.868753 (E_RNA)
where:
Base-Base interactions energy: -893.389
where: short stacking energy: -378.744
Base-Backbone interact. energy: -0.039
local terms energy: -356.441054
where:
bonds (distance) C4'-P energy: -57.318
bonds (distance) P-C4' energy: -60.771
flat angles C4'-P-C4' energy: -76.367
flat angles P-C4'-P energy: -56.242
tors. eta vs tors. theta energy: -105.743
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: 4
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -1207.216364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.216364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.664639 (E_RNA)
where:
Base-Base interactions energy: -859.837
where: short stacking energy: -371.892
Base-Backbone interact. energy: -0.437
local terms energy: -347.390465
where:
bonds (distance) C4'-P energy: -57.444
bonds (distance) P-C4' energy: -57.648
flat angles C4'-P-C4' energy: -75.359
flat angles P-C4'-P energy: -47.319
tors. eta vs tors. theta energy: -109.621
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -1202.340052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.340052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.381187 (E_RNA)
where:
Base-Base interactions energy: -858.410
where: short stacking energy: -362.783
Base-Backbone interact. energy: -0.626
local terms energy: -344.344410
where:
bonds (distance) C4'-P energy: -58.298
bonds (distance) P-C4' energy: -57.386
flat angles C4'-P-C4' energy: -68.132
flat angles P-C4'-P energy: -51.308
tors. eta vs tors. theta energy: -109.221
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: 5, replica: 7
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -1137.443772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.443772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.617486 (E_RNA)
where:
Base-Base interactions energy: -816.979
where: short stacking energy: -341.504
Base-Backbone interact. energy: -1.421
local terms energy: -329.218213
where:
bonds (distance) C4'-P energy: -48.321
bonds (distance) P-C4' energy: -64.604
flat angles C4'-P-C4' energy: -68.120
flat angles P-C4'-P energy: -49.475
tors. eta vs tors. theta energy: -98.697
Dist. restrs. and SS energy: 10.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -1108.866995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.866995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.109203 (E_RNA)
where:
Base-Base interactions energy: -785.621
where: short stacking energy: -331.459
Base-Backbone interact. energy: 3.362
local terms energy: -327.850268
where:
bonds (distance) C4'-P energy: -50.166
bonds (distance) P-C4' energy: -58.238
flat angles C4'-P-C4' energy: -67.635
flat angles P-C4'-P energy: -52.671
tors. eta vs tors. theta energy: -99.140
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: 5
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -1117.548187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.548187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.103198 (E_RNA)
where:
Base-Base interactions energy: -802.764
where: short stacking energy: -347.157
Base-Backbone interact. energy: 0.764
local terms energy: -316.102617
where:
bonds (distance) C4'-P energy: -53.761
bonds (distance) P-C4' energy: -59.529
flat angles C4'-P-C4' energy: -61.050
flat angles P-C4'-P energy: -43.703
tors. eta vs tors. theta energy: -98.059
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: 8, replica: 10
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -1106.398008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.398008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.756310 (E_RNA)
where:
Base-Base interactions energy: -798.949
where: short stacking energy: -340.010
Base-Backbone interact. energy: 3.484
local terms energy: -313.290811
where:
bonds (distance) C4'-P energy: -49.299
bonds (distance) P-C4' energy: -58.051
flat angles C4'-P-C4' energy: -65.760
flat angles P-C4'-P energy: -42.149
tors. eta vs tors. theta energy: -98.032
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: 259
Temperature: 1.300000
Total energy: -1054.476548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.476548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.293315 (E_RNA)
where:
Base-Base interactions energy: -763.548
where: short stacking energy: -317.671
Base-Backbone interact. energy: -0.826
local terms energy: -291.919267
where:
bonds (distance) C4'-P energy: -61.714
bonds (distance) P-C4' energy: -61.240
flat angles C4'-P-C4' energy: -51.244
flat angles P-C4'-P energy: -32.801
tors. eta vs tors. theta energy: -84.919
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: 10, replica: 1
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -987.495850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.495850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.213741 (E_RNA)
where:
Base-Base interactions energy: -724.863
where: short stacking energy: -278.538
Base-Backbone interact. energy: -0.610
local terms energy: -263.740305
where:
bonds (distance) C4'-P energy: -43.700
bonds (distance) P-C4' energy: -54.028
flat angles C4'-P-C4' energy: -55.434
flat angles P-C4'-P energy: -34.056
tors. eta vs tors. theta energy: -76.522
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: 1, replica: 2
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1254.232934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.232934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.769985 (E_RNA)
where:
Base-Base interactions energy: -879.400
where: short stacking energy: -378.480
Base-Backbone interact. energy: -1.011
local terms energy: -375.359330
where:
bonds (distance) C4'-P energy: -66.388
bonds (distance) P-C4' energy: -69.497
flat angles C4'-P-C4' energy: -74.063
flat angles P-C4'-P energy: -53.983
tors. eta vs tors. theta energy: -111.428
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: 2, replica: 3
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1223.479304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.479304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.985843 (E_RNA)
where:
Base-Base interactions energy: -868.973
where: short stacking energy: -371.414
Base-Backbone interact. energy: -0.520
local terms energy: -354.492703
where:
bonds (distance) C4'-P energy: -57.097
bonds (distance) P-C4' energy: -64.185
flat angles C4'-P-C4' energy: -76.186
flat angles P-C4'-P energy: -52.210
tors. eta vs tors. theta energy: -104.815
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: 3, replica: 4
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -1232.444884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.444884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.155148 (E_RNA)
where:
Base-Base interactions energy: -875.304
where: short stacking energy: -373.654
Base-Backbone interact. energy: -0.369
local terms energy: -358.482328
where:
bonds (distance) C4'-P energy: -55.164
bonds (distance) P-C4' energy: -64.976
flat angles C4'-P-C4' energy: -68.418
flat angles P-C4'-P energy: -55.087
tors. eta vs tors. theta energy: -114.837
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: 4, replica: 6
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -1190.075152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.075152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.562989 (E_RNA)
where:
Base-Base interactions energy: -862.865
where: short stacking energy: -361.963
Base-Backbone interact. energy: -0.715
local terms energy: -326.983101
where:
bonds (distance) C4'-P energy: -57.141
bonds (distance) P-C4' energy: -56.318
flat angles C4'-P-C4' energy: -70.479
flat angles P-C4'-P energy: -39.634
tors. eta vs tors. theta energy: -103.411
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -1181.539545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.539545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.315765 (E_RNA)
where:
Base-Base interactions energy: -846.526
where: short stacking energy: -350.783
Base-Backbone interact. energy: -0.372
local terms energy: -335.417475
where:
bonds (distance) C4'-P energy: -54.439
bonds (distance) P-C4' energy: -61.105
flat angles C4'-P-C4' energy: -71.780
flat angles P-C4'-P energy: -47.863
tors. eta vs tors. theta energy: -100.231
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: 9
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -1097.355961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.355961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.775987 (E_RNA)
where:
Base-Base interactions energy: -792.489
where: short stacking energy: -330.308
Base-Backbone interact. energy: 1.206
local terms energy: -306.493486
where:
bonds (distance) C4'-P energy: -52.420
bonds (distance) P-C4' energy: -52.927
flat angles C4'-P-C4' energy: -64.107
flat angles P-C4'-P energy: -45.940
tors. eta vs tors. theta energy: -91.100
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: 7, replica: 10
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -1104.963007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.963007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.483644 (E_RNA)
where:
Base-Base interactions energy: -822.156
where: short stacking energy: -339.036
Base-Backbone interact. energy: 1.015
local terms energy: -284.342038
where:
bonds (distance) C4'-P energy: -51.760
bonds (distance) P-C4' energy: -45.486
flat angles C4'-P-C4' energy: -60.836
flat angles P-C4'-P energy: -32.255
tors. eta vs tors. theta energy: -94.004
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: 8, replica: 5
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -1076.572847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.572847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.388812 (E_RNA)
where:
Base-Base interactions energy: -777.372
where: short stacking energy: -328.277
Base-Backbone interact. energy: -1.337
local terms energy: -298.679822
where:
bonds (distance) C4'-P energy: -48.067
bonds (distance) P-C4' energy: -44.305
flat angles C4'-P-C4' energy: -69.142
flat angles P-C4'-P energy: -44.614
tors. eta vs tors. theta energy: -92.552
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -1036.624929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.624929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.428614 (E_RNA)
where:
Base-Base interactions energy: -761.929
where: short stacking energy: -322.720
Base-Backbone interact. energy: -1.006
local terms energy: -278.493378
where:
bonds (distance) C4'-P energy: -49.064
bonds (distance) P-C4' energy: -35.472
flat angles C4'-P-C4' energy: -66.838
flat angles P-C4'-P energy: -34.176
tors. eta vs tors. theta energy: -92.943
Dist. restrs. and SS energy: 4.804 (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: 1
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -993.903281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.903281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.342020 (E_RNA)
where:
Base-Base interactions energy: -698.322
where: short stacking energy: -271.124
Base-Backbone interact. energy: -0.808
local terms energy: -297.212237
where:
bonds (distance) C4'-P energy: -61.323
bonds (distance) P-C4' energy: -55.084
flat angles C4'-P-C4' energy: -59.267
flat angles P-C4'-P energy: -40.553
tors. eta vs tors. theta energy: -80.984
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1250.259897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.259897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.865323 (E_RNA)
where:
Base-Base interactions energy: -885.944
where: short stacking energy: -384.436
Base-Backbone interact. energy: -0.659
local terms energy: -364.261962
where:
bonds (distance) C4'-P energy: -61.055
bonds (distance) P-C4' energy: -65.939
flat angles C4'-P-C4' energy: -76.201
flat angles P-C4'-P energy: -50.653
tors. eta vs tors. theta energy: -110.413
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: 3
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -1229.600540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.600540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.047596 (E_RNA)
where:
Base-Base interactions energy: -887.553
where: short stacking energy: -380.980
Base-Backbone interact. energy: -0.828
local terms energy: -341.666552
where:
bonds (distance) C4'-P energy: -58.227
bonds (distance) P-C4' energy: -55.405
flat angles C4'-P-C4' energy: -67.963
flat angles P-C4'-P energy: -50.558
tors. eta vs tors. theta energy: -109.513
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: 3, replica: 4
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -1245.929258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.929258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.261254 (E_RNA)
where:
Base-Base interactions energy: -889.950
where: short stacking energy: -386.963
Base-Backbone interact. energy: -0.394
local terms energy: -355.916502
where:
bonds (distance) C4'-P energy: -61.014
bonds (distance) P-C4' energy: -62.515
flat angles C4'-P-C4' energy: -74.003
flat angles P-C4'-P energy: -47.203
tors. eta vs tors. theta energy: -111.182
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -1179.284555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.284555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.205341 (E_RNA)
where:
Base-Base interactions energy: -856.984
where: short stacking energy: -357.834
Base-Backbone interact. energy: -0.611
local terms energy: -322.610236
where:
bonds (distance) C4'-P energy: -58.551
bonds (distance) P-C4' energy: -44.460
flat angles C4'-P-C4' energy: -60.995
flat angles P-C4'-P energy: -51.239
tors. eta vs tors. theta energy: -107.365
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: 5, replica: 6
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -1152.045627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.045627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.442321 (E_RNA)
where:
Base-Base interactions energy: -828.810
where: short stacking energy: -356.833
Base-Backbone interact. energy: -0.167
local terms energy: -325.465335
where:
bonds (distance) C4'-P energy: -65.704
bonds (distance) P-C4' energy: -50.294
flat angles C4'-P-C4' energy: -61.143
flat angles P-C4'-P energy: -49.781
tors. eta vs tors. theta energy: -98.543
Dist. restrs. and SS energy: 2.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -1120.203236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.203236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.123591 (E_RNA)
where:
Base-Base interactions energy: -802.050
where: short stacking energy: -333.928
Base-Backbone interact. energy: -1.476
local terms energy: -318.598233
where:
bonds (distance) C4'-P energy: -58.914
bonds (distance) P-C4' energy: -57.927
flat angles C4'-P-C4' energy: -65.206
flat angles P-C4'-P energy: -39.731
tors. eta vs tors. theta energy: -96.821
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: 7, replica: 9
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -1090.635135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.635135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.426697 (E_RNA)
where:
Base-Base interactions energy: -775.342
where: short stacking energy: -321.423
Base-Backbone interact. energy: -0.141
local terms energy: -316.943694
where:
bonds (distance) C4'-P energy: -63.338
bonds (distance) P-C4' energy: -51.729
flat angles C4'-P-C4' energy: -68.383
flat angles P-C4'-P energy: -46.560
tors. eta vs tors. theta energy: -86.935
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -1086.265515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.265515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.110200 (E_RNA)
where:
Base-Base interactions energy: -796.662
where: short stacking energy: -313.328
Base-Backbone interact. energy: 0.180
local terms energy: -292.628235
where:
bonds (distance) C4'-P energy: -45.360
bonds (distance) P-C4' energy: -53.660
flat angles C4'-P-C4' energy: -63.942
flat angles P-C4'-P energy: -38.451
tors. eta vs tors. theta energy: -91.215
Dist. restrs. and SS energy: 2.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -1050.232884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.232884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.708027 (E_RNA)
where:
Base-Base interactions energy: -777.031
where: short stacking energy: -323.881
Base-Backbone interact. energy: 1.835
local terms energy: -276.512752
where:
bonds (distance) C4'-P energy: -57.494
bonds (distance) P-C4' energy: -42.463
flat angles C4'-P-C4' energy: -54.991
flat angles P-C4'-P energy: -33.895
tors. eta vs tors. theta energy: -87.669
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: 10, replica: 1
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -987.858729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.858729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.549833 (E_RNA)
where:
Base-Base interactions energy: -726.443
where: short stacking energy: -313.572
Base-Backbone interact. energy: -0.615
local terms energy: -265.491423
where:
bonds (distance) C4'-P energy: -41.937
bonds (distance) P-C4' energy: -37.913
flat angles C4'-P-C4' energy: -63.873
flat angles P-C4'-P energy: -35.173
tors. eta vs tors. theta energy: -86.596
Dist. restrs. and SS energy: 4.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1259.494380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.494380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.303651 (E_RNA)
where:
Base-Base interactions energy: -898.405
where: short stacking energy: -395.196
Base-Backbone interact. energy: -1.385
local terms energy: -360.513674
where:
bonds (distance) C4'-P energy: -58.640
bonds (distance) P-C4' energy: -64.243
flat angles C4'-P-C4' energy: -80.961
flat angles P-C4'-P energy: -45.782
tors. eta vs tors. theta energy: -110.887
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: 2, replica: 3
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -1214.267440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.267440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.007485 (E_RNA)
where:
Base-Base interactions energy: -868.848
where: short stacking energy: -360.828
Base-Backbone interact. energy: 0.020
local terms energy: -346.179096
where:
bonds (distance) C4'-P energy: -68.385
bonds (distance) P-C4' energy: -59.969
flat angles C4'-P-C4' energy: -73.581
flat angles P-C4'-P energy: -46.804
tors. eta vs tors. theta energy: -97.439
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: 3, replica: 7
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -1205.073075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.073075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.901538 (E_RNA)
where:
Base-Base interactions energy: -854.367
where: short stacking energy: -366.243
Base-Backbone interact. energy: -0.008
local terms energy: -351.526989
where:
bonds (distance) C4'-P energy: -54.432
bonds (distance) P-C4' energy: -67.010
flat angles C4'-P-C4' energy: -73.733
flat angles P-C4'-P energy: -44.471
tors. eta vs tors. theta energy: -111.881
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: 4, replica: 4
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -1205.173844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.173844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.114999 (E_RNA)
where:
Base-Base interactions energy: -873.397
where: short stacking energy: -366.234
Base-Backbone interact. energy: -1.623
local terms energy: -331.095241
where:
bonds (distance) C4'-P energy: -61.745
bonds (distance) P-C4' energy: -49.406
flat angles C4'-P-C4' energy: -66.359
flat angles P-C4'-P energy: -44.588
tors. eta vs tors. theta energy: -108.997
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: 5, replica: 10
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -1119.565883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.565883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.801170 (E_RNA)
where:
Base-Base interactions energy: -801.468
where: short stacking energy: -335.955
Base-Backbone interact. energy: 10.499
local terms energy: -329.832787
where:
bonds (distance) C4'-P energy: -61.877
bonds (distance) P-C4' energy: -59.321
flat angles C4'-P-C4' energy: -61.087
flat angles P-C4'-P energy: -46.246
tors. eta vs tors. theta energy: -101.301
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: 6, replica: 6
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -1169.460027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.460027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.230327 (E_RNA)
where:
Base-Base interactions energy: -844.458
where: short stacking energy: -351.454
Base-Backbone interact. energy: -0.242
local terms energy: -325.530592
where:
bonds (distance) C4'-P energy: -56.451
bonds (distance) P-C4' energy: -54.610
flat angles C4'-P-C4' energy: -70.108
flat angles P-C4'-P energy: -43.913
tors. eta vs tors. theta energy: -100.449
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -1109.322971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.322971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.249243 (E_RNA)
where:
Base-Base interactions energy: -802.746
where: short stacking energy: -314.757
Base-Backbone interact. energy: -0.218
local terms energy: -308.284723
where:
bonds (distance) C4'-P energy: -46.613
bonds (distance) P-C4' energy: -54.955
flat angles C4'-P-C4' energy: -69.530
flat angles P-C4'-P energy: -45.729
tors. eta vs tors. theta energy: -91.458
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -1070.000300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.000300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.338239 (E_RNA)
where:
Base-Base interactions energy: -773.742
where: short stacking energy: -312.625
Base-Backbone interact. energy: 1.541
local terms energy: -299.137086
where:
bonds (distance) C4'-P energy: -45.737
bonds (distance) P-C4' energy: -56.019
flat angles C4'-P-C4' energy: -61.043
flat angles P-C4'-P energy: -46.656
tors. eta vs tors. theta energy: -89.681
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -1046.962224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.962224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.617253 (E_RNA)
where:
Base-Base interactions energy: -769.850
where: short stacking energy: -320.754
Base-Backbone interact. energy: -1.339
local terms energy: -276.428295
where:
bonds (distance) C4'-P energy: -43.648
bonds (distance) P-C4' energy: -44.924
flat angles C4'-P-C4' energy: -59.279
flat angles P-C4'-P energy: -40.239
tors. eta vs tors. theta energy: -88.339
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: 10, replica: 1
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -1006.643246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.643246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.503758 (E_RNA)
where:
Base-Base interactions energy: -732.205
where: short stacking energy: -295.152
Base-Backbone interact. energy: 0.446
local terms energy: -276.745528
where:
bonds (distance) C4'-P energy: -50.397
bonds (distance) P-C4' energy: -51.674
flat angles C4'-P-C4' energy: -53.773
flat angles P-C4'-P energy: -30.050
tors. eta vs tors. theta energy: -90.851
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: 1, replica: 2
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1255.626079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.626079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.249693 (E_RNA)
where:
Base-Base interactions energy: -890.608
where: short stacking energy: -387.012
Base-Backbone interact. energy: -0.519
local terms energy: -365.122543
where:
bonds (distance) C4'-P energy: -60.977
bonds (distance) P-C4' energy: -56.994
flat angles C4'-P-C4' energy: -78.220
flat angles P-C4'-P energy: -56.187
tors. eta vs tors. theta energy: -112.745
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: 3
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -1213.622782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.622782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.207793 (E_RNA)
where:
Base-Base interactions energy: -870.638
where: short stacking energy: -373.389
Base-Backbone interact. energy: -2.395
local terms energy: -342.174341
where:
bonds (distance) C4'-P energy: -56.250
bonds (distance) P-C4' energy: -57.347
flat angles C4'-P-C4' energy: -72.735
flat angles P-C4'-P energy: -52.798
tors. eta vs tors. theta energy: -103.045
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: 3, replica: 7
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -1217.439541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.439541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.634290 (E_RNA)
where:
Base-Base interactions energy: -873.868
where: short stacking energy: -363.646
Base-Backbone interact. energy: -0.660
local terms energy: -343.106288
where:
bonds (distance) C4'-P energy: -55.951
bonds (distance) P-C4' energy: -60.625
flat angles C4'-P-C4' energy: -68.292
flat angles P-C4'-P energy: -53.480
tors. eta vs tors. theta energy: -104.757
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -1190.048383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.048383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.815680 (E_RNA)
where:
Base-Base interactions energy: -863.898
where: short stacking energy: -347.818
Base-Backbone interact. energy: -1.199
local terms energy: -325.718402
where:
bonds (distance) C4'-P energy: -51.854
bonds (distance) P-C4' energy: -54.967
flat angles C4'-P-C4' energy: -76.220
flat angles P-C4'-P energy: -44.772
tors. eta vs tors. theta energy: -97.905
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: 10
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -1155.081803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.081803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.323762 (E_RNA)
where:
Base-Base interactions energy: -830.872
where: short stacking energy: -344.142
Base-Backbone interact. energy: 1.673
local terms energy: -327.124797
where:
bonds (distance) C4'-P energy: -59.573
bonds (distance) P-C4' energy: -50.805
flat angles C4'-P-C4' energy: -64.281
flat angles P-C4'-P energy: -53.546
tors. eta vs tors. theta energy: -98.921
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -1181.600826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.600826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.301317 (E_RNA)
where:
Base-Base interactions energy: -861.227
where: short stacking energy: -358.618
Base-Backbone interact. energy: -0.935
local terms energy: -320.139084
where:
bonds (distance) C4'-P energy: -51.898
bonds (distance) P-C4' energy: -43.054
flat angles C4'-P-C4' energy: -75.162
flat angles P-C4'-P energy: -45.649
tors. eta vs tors. theta energy: -104.377
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: 7, replica: 8
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -1102.757106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.757106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.143826 (E_RNA)
where:
Base-Base interactions energy: -804.883
where: short stacking energy: -327.522
Base-Backbone interact. energy: 2.648
local terms energy: -301.908702
where:
bonds (distance) C4'-P energy: -49.673
bonds (distance) P-C4' energy: -51.668
flat angles C4'-P-C4' energy: -60.878
flat angles P-C4'-P energy: -42.083
tors. eta vs tors. theta energy: -97.607
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -1084.813924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.813924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.767583 (E_RNA)
where:
Base-Base interactions energy: -797.351
where: short stacking energy: -330.669
Base-Backbone interact. energy: -0.344
local terms energy: -288.072872
where:
bonds (distance) C4'-P energy: -47.918
bonds (distance) P-C4' energy: -49.129
flat angles C4'-P-C4' energy: -61.889
flat angles P-C4'-P energy: -37.116
tors. eta vs tors. theta energy: -92.021
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -1040.137385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.137385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.307433 (E_RNA)
where:
Base-Base interactions energy: -763.383
where: short stacking energy: -314.937
Base-Backbone interact. energy: 1.628
local terms energy: -281.551837
where:
bonds (distance) C4'-P energy: -55.708
bonds (distance) P-C4' energy: -42.460
flat angles C4'-P-C4' energy: -61.693
flat angles P-C4'-P energy: -31.372
tors. eta vs tors. theta energy: -90.319
Dist. restrs. and SS energy: 3.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -974.127563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.127563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.960281 (E_RNA)
where:
Base-Base interactions energy: -731.617
where: short stacking energy: -293.257
Base-Backbone interact. energy: 5.521
local terms energy: -252.864315
where:
bonds (distance) C4'-P energy: -36.338
bonds (distance) P-C4' energy: -41.301
flat angles C4'-P-C4' energy: -64.348
flat angles P-C4'-P energy: -34.801
tors. eta vs tors. theta energy: -76.077
Dist. restrs. and SS energy: 4.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1257.512820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.512820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.178626 (E_RNA)
where:
Base-Base interactions energy: -890.015
where: short stacking energy: -384.106
Base-Backbone interact. energy: -0.434
local terms energy: -367.729745
where:
bonds (distance) C4'-P energy: -62.309
bonds (distance) P-C4' energy: -58.997
flat angles C4'-P-C4' energy: -75.175
flat angles P-C4'-P energy: -58.346
tors. eta vs tors. theta energy: -112.902
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: 2, replica: 3
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -1225.703301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.703301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.476943 (E_RNA)
where:
Base-Base interactions energy: -879.928
where: short stacking energy: -373.589
Base-Backbone interact. energy: -0.599
local terms energy: -346.950685
where:
bonds (distance) C4'-P energy: -56.648
bonds (distance) P-C4' energy: -59.694
flat angles C4'-P-C4' energy: -69.120
flat angles P-C4'-P energy: -52.339
tors. eta vs tors. theta energy: -109.149
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: 3, replica: 7
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -1212.036812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.036812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.419764 (E_RNA)
where:
Base-Base interactions energy: -873.873
where: short stacking energy: -356.077
Base-Backbone interact. energy: -0.514
local terms energy: -339.033377
where:
bonds (distance) C4'-P energy: -48.924
bonds (distance) P-C4' energy: -59.205
flat angles C4'-P-C4' energy: -68.864
flat angles P-C4'-P energy: -51.307
tors. eta vs tors. theta energy: -110.734
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: 4
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -1203.318786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.318786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.192584 (E_RNA)
where:
Base-Base interactions energy: -865.477
where: short stacking energy: -364.493
Base-Backbone interact. energy: -0.366
local terms energy: -338.349964
where:
bonds (distance) C4'-P energy: -59.530
bonds (distance) P-C4' energy: -54.176
flat angles C4'-P-C4' energy: -72.650
flat angles P-C4'-P energy: -49.697
tors. eta vs tors. theta energy: -102.298
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: 6
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -1169.791875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.791875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.330104 (E_RNA)
where:
Base-Base interactions energy: -852.909
where: short stacking energy: -359.479
Base-Backbone interact. energy: -0.929
local terms energy: -316.492055
where:
bonds (distance) C4'-P energy: -53.114
bonds (distance) P-C4' energy: -44.331
flat angles C4'-P-C4' energy: -69.830
flat angles P-C4'-P energy: -44.826
tors. eta vs tors. theta energy: -104.391
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: 10
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -1105.216644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.216644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.641073 (E_RNA)
where:
Base-Base interactions energy: -797.683
where: short stacking energy: -338.006
Base-Backbone interact. energy: -0.516
local terms energy: -309.442364
where:
bonds (distance) C4'-P energy: -52.324
bonds (distance) P-C4' energy: -50.822
flat angles C4'-P-C4' energy: -66.226
flat angles P-C4'-P energy: -48.792
tors. eta vs tors. theta energy: -91.278
Dist. restrs. and SS energy: 2.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -1102.094006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.094006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.489287 (E_RNA)
where:
Base-Base interactions energy: -786.967
where: short stacking energy: -331.810
Base-Backbone interact. energy: 0.269
local terms energy: -319.791625
where:
bonds (distance) C4'-P energy: -63.109
bonds (distance) P-C4' energy: -64.260
flat angles C4'-P-C4' energy: -56.377
flat angles P-C4'-P energy: -39.075
tors. eta vs tors. theta energy: -96.971
Dist. restrs. and SS energy: 4.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -1074.862981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.862981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.856004 (E_RNA)
where:
Base-Base interactions energy: -798.013
where: short stacking energy: -335.797
Base-Backbone interact. energy: 2.348
local terms energy: -280.191922
where:
bonds (distance) C4'-P energy: -35.365
bonds (distance) P-C4' energy: -52.497
flat angles C4'-P-C4' energy: -54.561
flat angles P-C4'-P energy: -47.553
tors. eta vs tors. theta energy: -90.216
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: 9, replica: 9
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -1043.109409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.109409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.116727 (E_RNA)
where:
Base-Base interactions energy: -753.549
where: short stacking energy: -303.274
Base-Backbone interact. energy: 0.312
local terms energy: -290.879616
where:
bonds (distance) C4'-P energy: -54.360
bonds (distance) P-C4' energy: -47.651
flat angles C4'-P-C4' energy: -55.087
flat angles P-C4'-P energy: -42.706
tors. eta vs tors. theta energy: -91.076
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: 10, replica: 1
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -948.224985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.224985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.447375 (E_RNA)
where:
Base-Base interactions energy: -682.303
where: short stacking energy: -292.511
Base-Backbone interact. energy: 2.149
local terms energy: -278.293617
where:
bonds (distance) C4'-P energy: -48.047
bonds (distance) P-C4' energy: -45.162
flat angles C4'-P-C4' energy: -64.389
flat angles P-C4'-P energy: -40.205
tors. eta vs tors. theta energy: -80.490
Dist. restrs. and SS energy: 10.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1267.728652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.728652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.995604 (E_RNA)
where:
Base-Base interactions energy: -905.651
where: short stacking energy: -381.786
Base-Backbone interact. energy: -0.691
local terms energy: -361.654072
where:
bonds (distance) C4'-P energy: -63.429
bonds (distance) P-C4' energy: -66.487
flat angles C4'-P-C4' energy: -74.929
flat angles P-C4'-P energy: -50.015
tors. eta vs tors. theta energy: -106.793
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -1227.803885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.803885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.528033 (E_RNA)
where:
Base-Base interactions energy: -879.197
where: short stacking energy: -378.386
Base-Backbone interact. energy: -1.049
local terms energy: -348.282712
where:
bonds (distance) C4'-P energy: -59.858
bonds (distance) P-C4' energy: -58.062
flat angles C4'-P-C4' energy: -71.001
flat angles P-C4'-P energy: -49.101
tors. eta vs tors. theta energy: -110.261
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: 3
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -1213.337262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.337262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.325018 (E_RNA)
where:
Base-Base interactions energy: -873.103
where: short stacking energy: -369.290
Base-Backbone interact. energy: -0.416
local terms energy: -340.805453
where:
bonds (distance) C4'-P energy: -58.506
bonds (distance) P-C4' energy: -56.106
flat angles C4'-P-C4' energy: -70.443
flat angles P-C4'-P energy: -47.000
tors. eta vs tors. theta energy: -108.750
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: 265
Temperature: 1.050000
Total energy: -1207.102217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.102217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.650300 (E_RNA)
where:
Base-Base interactions energy: -857.440
where: short stacking energy: -371.051
Base-Backbone interact. energy: -0.418
local terms energy: -350.792429
where:
bonds (distance) C4'-P energy: -63.321
bonds (distance) P-C4' energy: -62.711
flat angles C4'-P-C4' energy: -64.876
flat angles P-C4'-P energy: -50.641
tors. eta vs tors. theta energy: -109.244
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: 5, replica: 4
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -1181.542882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.542882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.568869 (E_RNA)
where:
Base-Base interactions energy: -842.254
where: short stacking energy: -350.695
Base-Backbone interact. energy: -1.581
local terms energy: -338.733948
where:
bonds (distance) C4'-P energy: -57.029
bonds (distance) P-C4' energy: -58.478
flat angles C4'-P-C4' energy: -70.690
flat angles P-C4'-P energy: -51.298
tors. eta vs tors. theta energy: -101.239
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: 6, replica: 8
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -1114.736040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.736040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.700765 (E_RNA)
where:
Base-Base interactions energy: -808.968
where: short stacking energy: -333.513
Base-Backbone interact. energy: -0.434
local terms energy: -308.298537
where:
bonds (distance) C4'-P energy: -37.477
bonds (distance) P-C4' energy: -60.634
flat angles C4'-P-C4' energy: -69.065
flat angles P-C4'-P energy: -46.156
tors. eta vs tors. theta energy: -94.967
Dist. restrs. and SS energy: 2.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -1102.006395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.006395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.795729 (E_RNA)
where:
Base-Base interactions energy: -808.228
where: short stacking energy: -338.334
Base-Backbone interact. energy: 5.861
local terms energy: -300.428868
where:
bonds (distance) C4'-P energy: -57.599
bonds (distance) P-C4' energy: -44.927
flat angles C4'-P-C4' energy: -70.316
flat angles P-C4'-P energy: -37.960
tors. eta vs tors. theta energy: -89.626
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: 8, replica: 5
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -1057.090553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.090553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.236938 (E_RNA)
where:
Base-Base interactions energy: -770.176
where: short stacking energy: -314.957
Base-Backbone interact. energy: -1.530
local terms energy: -287.531104
where:
bonds (distance) C4'-P energy: -52.418
bonds (distance) P-C4' energy: -51.954
flat angles C4'-P-C4' energy: -67.014
flat angles P-C4'-P energy: -33.848
tors. eta vs tors. theta energy: -82.298
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -1017.466958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.466958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.251816 (E_RNA)
where:
Base-Base interactions energy: -721.599
where: short stacking energy: -317.194
Base-Backbone interact. energy: 1.394
local terms energy: -301.047146
where:
bonds (distance) C4'-P energy: -46.352
bonds (distance) P-C4' energy: -50.344
flat angles C4'-P-C4' energy: -63.335
flat angles P-C4'-P energy: -43.483
tors. eta vs tors. theta energy: -97.532
Dist. restrs. and SS energy: 3.785 (S_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: -978.487060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.487060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.982375 (E_RNA)
where:
Base-Base interactions energy: -731.777
where: short stacking energy: -300.482
Base-Backbone interact. energy: -2.046
local terms energy: -248.159965
where:
bonds (distance) C4'-P energy: -42.143
bonds (distance) P-C4' energy: -37.161
flat angles C4'-P-C4' energy: -60.980
flat angles P-C4'-P energy: -28.393
tors. eta vs tors. theta energy: -79.484
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: 1, replica: 2
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1249.650103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.650103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.523750 (E_RNA)
where:
Base-Base interactions energy: -890.241
where: short stacking energy: -364.672
Base-Backbone interact. energy: -1.304
local terms energy: -358.978594
where:
bonds (distance) C4'-P energy: -59.056
bonds (distance) P-C4' energy: -58.424
flat angles C4'-P-C4' energy: -76.199
flat angles P-C4'-P energy: -53.915
tors. eta vs tors. theta energy: -111.384
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: 2, replica: 7
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -1236.354069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.354069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.189959 (E_RNA)
where:
Base-Base interactions energy: -889.993
where: short stacking energy: -370.140
Base-Backbone interact. energy: -2.140
local terms energy: -345.056489
where:
bonds (distance) C4'-P energy: -56.493
bonds (distance) P-C4' energy: -60.222
flat angles C4'-P-C4' energy: -75.771
flat angles P-C4'-P energy: -44.829
tors. eta vs tors. theta energy: -107.743
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -1216.766080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.766080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.464437 (E_RNA)
where:
Base-Base interactions energy: -867.758
where: short stacking energy: -367.384
Base-Backbone interact. energy: 0.193
local terms energy: -349.900058
where:
bonds (distance) C4'-P energy: -69.460
bonds (distance) P-C4' energy: -64.666
flat angles C4'-P-C4' energy: -66.404
flat angles P-C4'-P energy: -41.347
tors. eta vs tors. theta energy: -108.024
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: 3
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -1191.736633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.736633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.645677 (E_RNA)
where:
Base-Base interactions energy: -855.137
where: short stacking energy: -351.738
Base-Backbone interact. energy: -1.491
local terms energy: -336.016849
where:
bonds (distance) C4'-P energy: -47.741
bonds (distance) P-C4' energy: -59.822
flat angles C4'-P-C4' energy: -72.291
flat angles P-C4'-P energy: -48.558
tors. eta vs tors. theta energy: -107.605
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: 4
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -1173.405789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.405789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.433500 (E_RNA)
where:
Base-Base interactions energy: -837.095
where: short stacking energy: -350.911
Base-Backbone interact. energy: -1.372
local terms energy: -335.966174
where:
bonds (distance) C4'-P energy: -59.994
bonds (distance) P-C4' energy: -59.667
flat angles C4'-P-C4' energy: -69.114
flat angles P-C4'-P energy: -45.879
tors. eta vs tors. theta energy: -101.313
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: 6, replica: 8
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -1098.678632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.678632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.448483 (E_RNA)
where:
Base-Base interactions energy: -801.834
where: short stacking energy: -327.848
Base-Backbone interact. energy: -0.906
local terms energy: -297.708728
where:
bonds (distance) C4'-P energy: -51.588
bonds (distance) P-C4' energy: -56.899
flat angles C4'-P-C4' energy: -59.193
flat angles P-C4'-P energy: -40.564
tors. eta vs tors. theta energy: -89.465
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: 7, replica: 5
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -1074.423892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.423892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.763317 (E_RNA)
where:
Base-Base interactions energy: -774.427
where: short stacking energy: -310.373
Base-Backbone interact. energy: 0.882
local terms energy: -302.218657
where:
bonds (distance) C4'-P energy: -39.805
bonds (distance) P-C4' energy: -46.025
flat angles C4'-P-C4' energy: -74.080
flat angles P-C4'-P energy: -50.799
tors. eta vs tors. theta energy: -91.509
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: 8, replica: 10
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -1068.110796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.110796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.019566 (E_RNA)
where:
Base-Base interactions energy: -777.707
where: short stacking energy: -328.572
Base-Backbone interact. energy: -1.912
local terms energy: -291.400453
where:
bonds (distance) C4'-P energy: -43.843
bonds (distance) P-C4' energy: -45.116
flat angles C4'-P-C4' energy: -61.764
flat angles P-C4'-P energy: -46.657
tors. eta vs tors. theta energy: -94.020
Dist. restrs. and SS energy: 2.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -1028.010069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.010069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.028262 (E_RNA)
where:
Base-Base interactions energy: -767.910
where: short stacking energy: -322.594
Base-Backbone interact. energy: 3.726
local terms energy: -269.845084
where:
bonds (distance) C4'-P energy: -48.869
bonds (distance) P-C4' energy: -37.674
flat angles C4'-P-C4' energy: -48.580
flat angles P-C4'-P energy: -39.014
tors. eta vs tors. theta energy: -95.708
Dist. restrs. and SS energy: 6.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -986.325124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.325124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.824576 (E_RNA)
where:
Base-Base interactions energy: -719.155
where: short stacking energy: -297.056
Base-Backbone interact. energy: 0.090
local terms energy: -274.759663
where:
bonds (distance) C4'-P energy: -46.794
bonds (distance) P-C4' energy: -50.756
flat angles C4'-P-C4' energy: -63.205
flat angles P-C4'-P energy: -33.516
tors. eta vs tors. theta energy: -80.488
Dist. restrs. and SS energy: 7.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1250.971652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.971652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.269561 (E_RNA)
where:
Base-Base interactions energy: -886.298
where: short stacking energy: -383.242
Base-Backbone interact. energy: -0.081
local terms energy: -365.890409
where:
bonds (distance) C4'-P energy: -62.563
bonds (distance) P-C4' energy: -67.481
flat angles C4'-P-C4' energy: -69.945
flat angles P-C4'-P energy: -49.802
tors. eta vs tors. theta energy: -116.100
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: 2, replica: 6
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1230.633944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.633944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.279204 (E_RNA)
where:
Base-Base interactions energy: -876.197
where: short stacking energy: -364.847
Base-Backbone interact. energy: -1.695
local terms energy: -353.387053
where:
bonds (distance) C4'-P energy: -62.833
bonds (distance) P-C4' energy: -49.632
flat angles C4'-P-C4' energy: -74.717
flat angles P-C4'-P energy: -56.363
tors. eta vs tors. theta energy: -109.843
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -1234.838160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.838160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.660079 (E_RNA)
where:
Base-Base interactions energy: -888.769
where: short stacking energy: -374.850
Base-Backbone interact. energy: -0.391
local terms energy: -346.500413
where:
bonds (distance) C4'-P energy: -69.099
bonds (distance) P-C4' energy: -53.080
flat angles C4'-P-C4' energy: -67.139
flat angles P-C4'-P energy: -47.743
tors. eta vs tors. theta energy: -109.439
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -1197.867730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.867730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.368523 (E_RNA)
where:
Base-Base interactions energy: -868.880
where: short stacking energy: -365.062
Base-Backbone interact. energy: -0.429
local terms energy: -329.059524
where:
bonds (distance) C4'-P energy: -60.969
bonds (distance) P-C4' energy: -53.261
flat angles C4'-P-C4' energy: -70.046
flat angles P-C4'-P energy: -48.720
tors. eta vs tors. theta energy: -96.063
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -1212.986885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.986885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.729235 (E_RNA)
where:
Base-Base interactions energy: -884.358
where: short stacking energy: -366.057
Base-Backbone interact. energy: -1.174
local terms energy: -328.196571
where:
bonds (distance) C4'-P energy: -55.040
bonds (distance) P-C4' energy: -51.897
flat angles C4'-P-C4' energy: -67.034
flat angles P-C4'-P energy: -48.884
tors. eta vs tors. theta energy: -105.341
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -1073.111968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.111968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.337682 (E_RNA)
where:
Base-Base interactions energy: -771.840
where: short stacking energy: -309.106
Base-Backbone interact. energy: -1.760
local terms energy: -300.737135
where:
bonds (distance) C4'-P energy: -56.817
bonds (distance) P-C4' energy: -48.507
flat angles C4'-P-C4' energy: -64.292
flat angles P-C4'-P energy: -44.022
tors. eta vs tors. theta energy: -87.099
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -1093.196157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.196157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.173401 (E_RNA)
where:
Base-Base interactions energy: -799.671
where: short stacking energy: -327.282
Base-Backbone interact. energy: -0.295
local terms energy: -294.207604
where:
bonds (distance) C4'-P energy: -47.001
bonds (distance) P-C4' energy: -55.644
flat angles C4'-P-C4' energy: -65.588
flat angles P-C4'-P energy: -36.083
tors. eta vs tors. theta energy: -89.892
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: 10
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -1070.764625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.764625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.186479 (E_RNA)
where:
Base-Base interactions energy: -786.522
where: short stacking energy: -328.836
Base-Backbone interact. energy: -3.419
local terms energy: -282.244518
where:
bonds (distance) C4'-P energy: -32.714
bonds (distance) P-C4' energy: -45.461
flat angles C4'-P-C4' energy: -64.644
flat angles P-C4'-P energy: -45.620
tors. eta vs tors. theta energy: -93.806
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -1041.964071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.964071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.203676 (E_RNA)
where:
Base-Base interactions energy: -768.149
where: short stacking energy: -324.461
Base-Backbone interact. energy: 1.017
local terms energy: -276.071929
where:
bonds (distance) C4'-P energy: -42.192
bonds (distance) P-C4' energy: -55.729
flat angles C4'-P-C4' energy: -57.863
flat angles P-C4'-P energy: -30.832
tors. eta vs tors. theta energy: -89.456
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -978.650446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.650446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.986346 (E_RNA)
where:
Base-Base interactions energy: -695.680
where: short stacking energy: -292.684
Base-Backbone interact. energy: -0.665
local terms energy: -294.640855
where:
bonds (distance) C4'-P energy: -51.675
bonds (distance) P-C4' energy: -53.455
flat angles C4'-P-C4' energy: -69.172
flat angles P-C4'-P energy: -38.788
tors. eta vs tors. theta energy: -81.552
Dist. restrs. and SS energy: 12.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -1284.682721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.682721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.651044 (E_RNA)
where:
Base-Base interactions energy: -917.180
where: short stacking energy: -392.837
Base-Backbone interact. energy: -0.812
local terms energy: -367.659050
where:
bonds (distance) C4'-P energy: -63.343
bonds (distance) P-C4' energy: -59.256
flat angles C4'-P-C4' energy: -76.439
flat angles P-C4'-P energy: -57.966
tors. eta vs tors. theta energy: -110.655
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -1230.857223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.857223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.505155 (E_RNA)
where:
Base-Base interactions energy: -888.221
where: short stacking energy: -386.266
Base-Backbone interact. energy: -0.645
local terms energy: -342.639787
where:
bonds (distance) C4'-P energy: -53.547
bonds (distance) P-C4' energy: -57.532
flat angles C4'-P-C4' energy: -74.295
flat angles P-C4'-P energy: -47.217
tors. eta vs tors. theta energy: -110.048
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: 4
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -1217.033946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.033946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.028564 (E_RNA)
where:
Base-Base interactions energy: -862.711
where: short stacking energy: -357.884
Base-Backbone interact. energy: -0.928
local terms energy: -354.389336
where:
bonds (distance) C4'-P energy: -56.125
bonds (distance) P-C4' energy: -62.757
flat angles C4'-P-C4' energy: -71.319
flat angles P-C4'-P energy: -53.489
tors. eta vs tors. theta energy: -110.700
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: 4, replica: 7
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -1188.465029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.465029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.177238 (E_RNA)
where:
Base-Base interactions energy: -863.676
where: short stacking energy: -360.878
Base-Backbone interact. energy: -0.743
local terms energy: -324.758956
where:
bonds (distance) C4'-P energy: -36.064
bonds (distance) P-C4' energy: -59.149
flat angles C4'-P-C4' energy: -71.518
flat angles P-C4'-P energy: -48.683
tors. eta vs tors. theta energy: -109.345
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: 5, replica: 3
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -1202.981399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.981399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.574977 (E_RNA)
where:
Base-Base interactions energy: -866.622
where: short stacking energy: -353.187
Base-Backbone interact. energy: -1.598
local terms energy: -335.354305
where:
bonds (distance) C4'-P energy: -51.604
bonds (distance) P-C4' energy: -58.031
flat angles C4'-P-C4' energy: -66.953
flat angles P-C4'-P energy: -48.679
tors. eta vs tors. theta energy: -110.088
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: 8
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -1093.865170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.865170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.070716 (E_RNA)
where:
Base-Base interactions energy: -804.808
where: short stacking energy: -324.244
Base-Backbone interact. energy: -0.564
local terms energy: -289.698787
where:
bonds (distance) C4'-P energy: -51.974
bonds (distance) P-C4' energy: -58.385
flat angles C4'-P-C4' energy: -50.485
flat angles P-C4'-P energy: -43.032
tors. eta vs tors. theta energy: -85.823
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: 7, replica: 10
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -1095.234033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.234033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.453664 (E_RNA)
where:
Base-Base interactions energy: -813.013
where: short stacking energy: -336.093
Base-Backbone interact. energy: 1.690
local terms energy: -286.131038
where:
bonds (distance) C4'-P energy: -45.578
bonds (distance) P-C4' energy: -47.184
flat angles C4'-P-C4' energy: -60.701
flat angles P-C4'-P energy: -39.720
tors. eta vs tors. theta energy: -92.948
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: 8, replica: 5
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -1069.491642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.491642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.874889 (E_RNA)
where:
Base-Base interactions energy: -777.513
where: short stacking energy: -317.296
Base-Backbone interact. energy: -0.545
local terms energy: -292.816177
where:
bonds (distance) C4'-P energy: -58.581
bonds (distance) P-C4' energy: -50.650
flat angles C4'-P-C4' energy: -62.030
flat angles P-C4'-P energy: -34.474
tors. eta vs tors. theta energy: -87.081
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: 9
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -1040.798703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.798703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.861436 (E_RNA)
where:
Base-Base interactions energy: -756.627
where: short stacking energy: -318.500
Base-Backbone interact. energy: 2.560
local terms energy: -288.794086
where:
bonds (distance) C4'-P energy: -52.849
bonds (distance) P-C4' energy: -55.491
flat angles C4'-P-C4' energy: -54.554
flat angles P-C4'-P energy: -35.379
tors. eta vs tors. theta energy: -90.521
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: 1
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -1005.281897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.281897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.828508 (E_RNA)
where:
Base-Base interactions energy: -726.736
where: short stacking energy: -306.558
Base-Backbone interact. energy: -0.381
local terms energy: -280.710547
where:
bonds (distance) C4'-P energy: -54.580
bonds (distance) P-C4' energy: -34.455
flat angles C4'-P-C4' energy: -67.419
flat angles P-C4'-P energy: -42.629
tors. eta vs tors. theta energy: -81.627
Dist. restrs. and SS energy: 2.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1258.044060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.044060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.565780 (E_RNA)
where:
Base-Base interactions energy: -890.766
where: short stacking energy: -384.641
Base-Backbone interact. energy: -1.705
local terms energy: -366.094405
where:
bonds (distance) C4'-P energy: -61.346
bonds (distance) P-C4' energy: -72.743
flat angles C4'-P-C4' energy: -72.890
flat angles P-C4'-P energy: -50.953
tors. eta vs tors. theta energy: -108.162
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: 269
Temperature: 0.950000
Total energy: -1237.276741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.276741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.025035 (E_RNA)
where:
Base-Base interactions energy: -885.893
where: short stacking energy: -385.426
Base-Backbone interact. energy: -1.115
local terms energy: -351.016589
where:
bonds (distance) C4'-P energy: -58.806
bonds (distance) P-C4' energy: -59.874
flat angles C4'-P-C4' energy: -71.723
flat angles P-C4'-P energy: -52.631
tors. eta vs tors. theta energy: -107.983
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: 3, replica: 6
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -1220.111907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.111907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.815727 (E_RNA)
where:
Base-Base interactions energy: -873.290
where: short stacking energy: -374.121
Base-Backbone interact. energy: -0.241
local terms energy: -347.285499
where:
bonds (distance) C4'-P energy: -50.170
bonds (distance) P-C4' energy: -61.438
flat angles C4'-P-C4' energy: -75.288
flat angles P-C4'-P energy: -52.747
tors. eta vs tors. theta energy: -107.643
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: 4, replica: 7
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -1195.056202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.056202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.310872 (E_RNA)
where:
Base-Base interactions energy: -862.831
where: short stacking energy: -360.408
Base-Backbone interact. energy: -0.141
local terms energy: -333.338816
where:
bonds (distance) C4'-P energy: -54.695
bonds (distance) P-C4' energy: -61.762
flat angles C4'-P-C4' energy: -71.548
flat angles P-C4'-P energy: -46.545
tors. eta vs tors. theta energy: -98.789
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -1184.184218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.184218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.120129 (E_RNA)
where:
Base-Base interactions energy: -853.260
where: short stacking energy: -371.626
Base-Backbone interact. energy: -0.057
local terms energy: -331.803325
where:
bonds (distance) C4'-P energy: -58.959
bonds (distance) P-C4' energy: -58.711
flat angles C4'-P-C4' energy: -73.700
flat angles P-C4'-P energy: -31.332
tors. eta vs tors. theta energy: -109.101
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: 6, replica: 10
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -1112.586117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.586117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.792480 (E_RNA)
where:
Base-Base interactions energy: -794.108
where: short stacking energy: -344.451
Base-Backbone interact. energy: 0.788
local terms energy: -321.472282
where:
bonds (distance) C4'-P energy: -55.345
bonds (distance) P-C4' energy: -48.437
flat angles C4'-P-C4' energy: -69.019
flat angles P-C4'-P energy: -49.675
tors. eta vs tors. theta energy: -98.996
Dist. restrs. and SS energy: 2.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -1074.917996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.917996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.750423 (E_RNA)
where:
Base-Base interactions energy: -774.551
where: short stacking energy: -315.965
Base-Backbone interact. energy: -1.539
local terms energy: -300.660116
where:
bonds (distance) C4'-P energy: -57.193
bonds (distance) P-C4' energy: -44.467
flat angles C4'-P-C4' energy: -72.808
flat angles P-C4'-P energy: -43.138
tors. eta vs tors. theta energy: -83.054
Dist. restrs. and SS energy: 1.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -1072.404916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.404916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.596360 (E_RNA)
where:
Base-Base interactions energy: -772.386
where: short stacking energy: -334.692
Base-Backbone interact. energy: 2.775
local terms energy: -303.985360
where:
bonds (distance) C4'-P energy: -57.291
bonds (distance) P-C4' energy: -54.011
flat angles C4'-P-C4' energy: -73.028
flat angles P-C4'-P energy: -28.921
tors. eta vs tors. theta energy: -90.734
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: 9, replica: 9
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -1035.248492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.248492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.924470 (E_RNA)
where:
Base-Base interactions energy: -739.434
where: short stacking energy: -304.034
Base-Backbone interact. energy: -0.246
local terms energy: -298.244675
where:
bonds (distance) C4'-P energy: -48.963
bonds (distance) P-C4' energy: -60.725
flat angles C4'-P-C4' energy: -51.386
flat angles P-C4'-P energy: -48.047
tors. eta vs tors. theta energy: -89.123
Dist. restrs. and SS energy: 2.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -949.215291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.215291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.885649 (E_RNA)
where:
Base-Base interactions energy: -694.291
where: short stacking energy: -291.619
Base-Backbone interact. energy: 0.046
local terms energy: -269.640308
where:
bonds (distance) C4'-P energy: -47.889
bonds (distance) P-C4' energy: -44.001
flat angles C4'-P-C4' energy: -57.729
flat angles P-C4'-P energy: -36.460
tors. eta vs tors. theta energy: -83.561
Dist. restrs. and SS energy: 14.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1270.766920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.766920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.120415 (E_RNA)
where:
Base-Base interactions energy: -899.793
where: short stacking energy: -387.417
Base-Backbone interact. energy: -0.262
local terms energy: -372.064894
where:
bonds (distance) C4'-P energy: -62.402
bonds (distance) P-C4' energy: -65.754
flat angles C4'-P-C4' energy: -75.589
flat angles P-C4'-P energy: -54.909
tors. eta vs tors. theta energy: -113.411
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -1241.466815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.466815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.091077 (E_RNA)
where:
Base-Base interactions energy: -887.681
where: short stacking energy: -389.177
Base-Backbone interact. energy: -0.678
local terms energy: -353.731729
where:
bonds (distance) C4'-P energy: -68.107
bonds (distance) P-C4' energy: -53.592
flat angles C4'-P-C4' energy: -72.046
flat angles P-C4'-P energy: -50.676
tors. eta vs tors. theta energy: -109.310
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: 270
Temperature: 1.000000
Total energy: -1215.988817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.988817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.507656 (E_RNA)
where:
Base-Base interactions energy: -874.251
where: short stacking energy: -371.597
Base-Backbone interact. energy: -0.362
local terms energy: -342.894482
where:
bonds (distance) C4'-P energy: -57.627
bonds (distance) P-C4' energy: -60.144
flat angles C4'-P-C4' energy: -69.596
flat angles P-C4'-P energy: -48.997
tors. eta vs tors. theta energy: -106.531
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: 4, replica: 7
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -1211.910174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.910174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.631427 (E_RNA)
where:
Base-Base interactions energy: -858.138
where: short stacking energy: -371.560
Base-Backbone interact. energy: -0.734
local terms energy: -353.758973
where:
bonds (distance) C4'-P energy: -48.505
bonds (distance) P-C4' energy: -61.759
flat angles C4'-P-C4' energy: -76.610
flat angles P-C4'-P energy: -58.005
tors. eta vs tors. theta energy: -108.880
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: 5, replica: 3
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -1164.948443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.948443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.401058 (E_RNA)
where:
Base-Base interactions energy: -845.522
where: short stacking energy: -355.618
Base-Backbone interact. energy: -0.443
local terms energy: -319.436332
where:
bonds (distance) C4'-P energy: -49.796
bonds (distance) P-C4' energy: -50.871
flat angles C4'-P-C4' energy: -68.967
flat angles P-C4'-P energy: -42.629
tors. eta vs tors. theta energy: -107.173
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: 10
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -1116.121262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.121262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.506657 (E_RNA)
where:
Base-Base interactions energy: -778.440
where: short stacking energy: -343.719
Base-Backbone interact. energy: -1.556
local terms energy: -337.510168
where:
bonds (distance) C4'-P energy: -60.010
bonds (distance) P-C4' energy: -54.625
flat angles C4'-P-C4' energy: -71.313
flat angles P-C4'-P energy: -55.201
tors. eta vs tors. theta energy: -96.361
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -1100.894508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.894508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.130994 (E_RNA)
where:
Base-Base interactions energy: -793.328
where: short stacking energy: -333.623
Base-Backbone interact. energy: 0.371
local terms energy: -309.174110
where:
bonds (distance) C4'-P energy: -53.924
bonds (distance) P-C4' energy: -55.848
flat angles C4'-P-C4' energy: -69.725
flat angles P-C4'-P energy: -42.428
tors. eta vs tors. theta energy: -87.249
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: 8
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -1068.333723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.333723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.943272 (E_RNA)
where:
Base-Base interactions energy: -782.643
where: short stacking energy: -324.814
Base-Backbone interact. energy: 2.251
local terms energy: -290.551605
where:
bonds (distance) C4'-P energy: -39.541
bonds (distance) P-C4' energy: -55.079
flat angles C4'-P-C4' energy: -66.010
flat angles P-C4'-P energy: -43.299
tors. eta vs tors. theta energy: -86.622
Dist. restrs. and SS energy: 2.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -996.903001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.903001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.958021 (E_RNA)
where:
Base-Base interactions energy: -729.957
where: short stacking energy: -318.596
Base-Backbone interact. energy: -1.552
local terms energy: -275.449230
where:
bonds (distance) C4'-P energy: -53.032
bonds (distance) P-C4' energy: -40.278
flat angles C4'-P-C4' energy: -55.499
flat angles P-C4'-P energy: -34.403
tors. eta vs tors. theta energy: -92.238
Dist. restrs. and SS energy: 10.055 (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: 9
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -1017.811450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.811450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.709565 (E_RNA)
where:
Base-Base interactions energy: -729.056
where: short stacking energy: -293.865
Base-Backbone interact. energy: 0.412
local terms energy: -290.065342
where:
bonds (distance) C4'-P energy: -50.339
bonds (distance) P-C4' energy: -62.052
flat angles C4'-P-C4' energy: -62.884
flat angles P-C4'-P energy: -28.080
tors. eta vs tors. theta energy: -86.709
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: 1, replica: 2
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1269.614665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.614665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.367706 (E_RNA)
where:
Base-Base interactions energy: -912.851
where: short stacking energy: -393.153
Base-Backbone interact. energy: -0.469
local terms energy: -357.047959
where:
bonds (distance) C4'-P energy: -60.289
bonds (distance) P-C4' energy: -53.438
flat angles C4'-P-C4' energy: -78.016
flat angles P-C4'-P energy: -54.380
tors. eta vs tors. theta energy: -110.924
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: 2, replica: 4
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -1242.829463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.829463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.295710 (E_RNA)
where:
Base-Base interactions energy: -889.682
where: short stacking energy: -367.691
Base-Backbone interact. energy: 0.035
local terms energy: -353.648776
where:
bonds (distance) C4'-P energy: -60.485
bonds (distance) P-C4' energy: -59.080
flat angles C4'-P-C4' energy: -75.668
flat angles P-C4'-P energy: -59.416
tors. eta vs tors. theta energy: -98.999
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: 271
Temperature: 1.000000
Total energy: -1220.322969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.322969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.387815 (E_RNA)
where:
Base-Base interactions energy: -867.628
where: short stacking energy: -382.809
Base-Backbone interact. energy: -1.244
local terms energy: -352.516056
where:
bonds (distance) C4'-P energy: -57.364
bonds (distance) P-C4' energy: -62.399
flat angles C4'-P-C4' energy: -68.333
flat angles P-C4'-P energy: -50.469
tors. eta vs tors. theta energy: -113.952
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -1200.304986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.304986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.199971 (E_RNA)
where:
Base-Base interactions energy: -863.134
where: short stacking energy: -368.853
Base-Backbone interact. energy: -1.015
local terms energy: -337.051913
where:
bonds (distance) C4'-P energy: -50.914
bonds (distance) P-C4' energy: -53.219
flat angles C4'-P-C4' energy: -76.174
flat angles P-C4'-P energy: -52.359
tors. eta vs tors. theta energy: -104.386
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: 7
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -1175.915034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.915034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.530127 (E_RNA)
where:
Base-Base interactions energy: -843.017
where: short stacking energy: -360.247
Base-Backbone interact. energy: -0.722
local terms energy: -332.791544
where:
bonds (distance) C4'-P energy: -53.660
bonds (distance) P-C4' energy: -55.647
flat angles C4'-P-C4' energy: -70.693
flat angles P-C4'-P energy: -47.520
tors. eta vs tors. theta energy: -105.272
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: 10
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -1098.174139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.174139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.389857 (E_RNA)
where:
Base-Base interactions energy: -787.584
where: short stacking energy: -328.238
Base-Backbone interact. energy: 0.046
local terms energy: -312.852287
where:
bonds (distance) C4'-P energy: -43.488
bonds (distance) P-C4' energy: -62.186
flat angles C4'-P-C4' energy: -60.388
flat angles P-C4'-P energy: -47.648
tors. eta vs tors. theta energy: -99.141
Dist. restrs. and SS energy: 2.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -1082.821841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.821841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.452672 (E_RNA)
where:
Base-Base interactions energy: -794.586
where: short stacking energy: -331.261
Base-Backbone interact. energy: -0.396
local terms energy: -288.470437
where:
bonds (distance) C4'-P energy: -46.574
bonds (distance) P-C4' energy: -50.135
flat angles C4'-P-C4' energy: -59.631
flat angles P-C4'-P energy: -46.662
tors. eta vs tors. theta energy: -85.469
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: 8, replica: 8
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -1062.363584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.363584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.232117 (E_RNA)
where:
Base-Base interactions energy: -792.008
where: short stacking energy: -336.355
Base-Backbone interact. energy: -0.898
local terms energy: -271.326071
where:
bonds (distance) C4'-P energy: -39.415
bonds (distance) P-C4' energy: -44.659
flat angles C4'-P-C4' energy: -63.527
flat angles P-C4'-P energy: -32.594
tors. eta vs tors. theta energy: -91.131
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: 1
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -994.861222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.861222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.837215 (E_RNA)
where:
Base-Base interactions energy: -724.985
where: short stacking energy: -289.342
Base-Backbone interact. energy: 1.218
local terms energy: -276.069927
where:
bonds (distance) C4'-P energy: -47.471
bonds (distance) P-C4' energy: -44.138
flat angles C4'-P-C4' energy: -62.509
flat angles P-C4'-P energy: -38.043
tors. eta vs tors. theta energy: -83.910
Dist. restrs. and SS energy: 4.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -1018.533817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.533817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.063557 (E_RNA)
where:
Base-Base interactions energy: -753.613
where: short stacking energy: -292.557
Base-Backbone interact. energy: 4.933
local terms energy: -271.383179
where:
bonds (distance) C4'-P energy: -30.319
bonds (distance) P-C4' energy: -62.517
flat angles C4'-P-C4' energy: -58.054
flat angles P-C4'-P energy: -35.374
tors. eta vs tors. theta energy: -85.119
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1274.134419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.134419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.801344 (E_RNA)
where:
Base-Base interactions energy: -908.156
where: short stacking energy: -386.393
Base-Backbone interact. energy: 0.257
local terms energy: -366.902461
where:
bonds (distance) C4'-P energy: -63.787
bonds (distance) P-C4' energy: -63.828
flat angles C4'-P-C4' energy: -74.780
flat angles P-C4'-P energy: -54.108
tors. eta vs tors. theta energy: -110.399
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -1226.540138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.540138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.557853 (E_RNA)
where:
Base-Base interactions energy: -883.863
where: short stacking energy: -367.448
Base-Backbone interact. energy: 0.174
local terms energy: -343.868852
where:
bonds (distance) C4'-P energy: -59.818
bonds (distance) P-C4' energy: -60.169
flat angles C4'-P-C4' energy: -73.450
flat angles P-C4'-P energy: -49.385
tors. eta vs tors. theta energy: -101.046
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: 3, replica: 6
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -1223.231245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.231245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.314250 (E_RNA)
where:
Base-Base interactions energy: -870.937
where: short stacking energy: -365.091
Base-Backbone interact. energy: -3.238
local terms energy: -350.139757
where:
bonds (distance) C4'-P energy: -57.040
bonds (distance) P-C4' energy: -63.868
flat angles C4'-P-C4' energy: -69.749
flat angles P-C4'-P energy: -52.552
tors. eta vs tors. theta energy: -106.930
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -1189.266498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.266498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.240408 (E_RNA)
where:
Base-Base interactions energy: -855.403
where: short stacking energy: -357.257
Base-Backbone interact. energy: -0.681
local terms energy: -334.156224
where:
bonds (distance) C4'-P energy: -51.485
bonds (distance) P-C4' energy: -55.939
flat angles C4'-P-C4' energy: -70.359
flat angles P-C4'-P energy: -50.274
tors. eta vs tors. theta energy: -106.099
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -1173.000395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.000395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.950978 (E_RNA)
where:
Base-Base interactions energy: -835.733
where: short stacking energy: -356.988
Base-Backbone interact. energy: -0.253
local terms energy: -337.965207
where:
bonds (distance) C4'-P energy: -58.142
bonds (distance) P-C4' energy: -61.911
flat angles C4'-P-C4' energy: -69.083
flat angles P-C4'-P energy: -44.395
tors. eta vs tors. theta energy: -104.436
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: 6, replica: 10
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -1116.588885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.588885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.842349 (E_RNA)
where:
Base-Base interactions energy: -806.417
where: short stacking energy: -331.069
Base-Backbone interact. energy: -0.304
local terms energy: -312.121769
where:
bonds (distance) C4'-P energy: -56.138
bonds (distance) P-C4' energy: -49.083
flat angles C4'-P-C4' energy: -66.240
flat angles P-C4'-P energy: -48.685
tors. eta vs tors. theta energy: -91.975
Dist. restrs. and SS energy: 2.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -1067.444433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.444433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.270678 (E_RNA)
where:
Base-Base interactions energy: -755.926
where: short stacking energy: -315.898
Base-Backbone interact. energy: -0.685
local terms energy: -313.660217
where:
bonds (distance) C4'-P energy: -53.886
bonds (distance) P-C4' energy: -58.411
flat angles C4'-P-C4' energy: -68.679
flat angles P-C4'-P energy: -45.345
tors. eta vs tors. theta energy: -87.340
Dist. restrs. and SS energy: 2.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -1072.884367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.884367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.013881 (E_RNA)
where:
Base-Base interactions energy: -795.281
where: short stacking energy: -328.296
Base-Backbone interact. energy: -0.106
local terms energy: -278.627225
where:
bonds (distance) C4'-P energy: -29.507
bonds (distance) P-C4' energy: -48.151
flat angles C4'-P-C4' energy: -59.842
flat angles P-C4'-P energy: -49.394
tors. eta vs tors. theta energy: -91.733
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: 9
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -1012.004657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.004657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.491650 (E_RNA)
where:
Base-Base interactions energy: -751.383
where: short stacking energy: -311.062
Base-Backbone interact. energy: -0.319
local terms energy: -261.789551
where:
bonds (distance) C4'-P energy: -47.504
bonds (distance) P-C4' energy: -51.829
flat angles C4'-P-C4' energy: -58.196
flat angles P-C4'-P energy: -24.698
tors. eta vs tors. theta energy: -79.562
Dist. restrs. and SS energy: 1.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -948.673830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.673830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.143506 (E_RNA)
where:
Base-Base interactions energy: -684.930
where: short stacking energy: -272.887
Base-Backbone interact. energy: 1.190
local terms energy: -273.403132
where:
bonds (distance) C4'-P energy: -47.196
bonds (distance) P-C4' energy: -53.749
flat angles C4'-P-C4' energy: -63.427
flat angles P-C4'-P energy: -34.803
tors. eta vs tors. theta energy: -74.229
Dist. restrs. and SS energy: 8.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1264.944107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.944107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.310927 (E_RNA)
where:
Base-Base interactions energy: -897.572
where: short stacking energy: -393.039
Base-Backbone interact. energy: -1.284
local terms energy: -366.454736
where:
bonds (distance) C4'-P energy: -68.191
bonds (distance) P-C4' energy: -59.518
flat angles C4'-P-C4' energy: -76.315
flat angles P-C4'-P energy: -50.570
tors. eta vs tors. theta energy: -111.861
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: 6
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -1230.517878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.517878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.881831 (E_RNA)
where:
Base-Base interactions energy: -883.541
where: short stacking energy: -371.217
Base-Backbone interact. energy: 0.657
local terms energy: -347.997651
where:
bonds (distance) C4'-P energy: -51.294
bonds (distance) P-C4' energy: -64.148
flat angles C4'-P-C4' energy: -69.570
flat angles P-C4'-P energy: -50.953
tors. eta vs tors. theta energy: -112.032
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -1220.310277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.310277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.024929 (E_RNA)
where:
Base-Base interactions energy: -886.047
where: short stacking energy: -371.161
Base-Backbone interact. energy: -0.431
local terms energy: -334.546683
where:
bonds (distance) C4'-P energy: -52.690
bonds (distance) P-C4' energy: -57.784
flat angles C4'-P-C4' energy: -73.719
flat angles P-C4'-P energy: -47.948
tors. eta vs tors. theta energy: -102.406
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -1197.745759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.745759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.288192 (E_RNA)
where:
Base-Base interactions energy: -856.317
where: short stacking energy: -364.546
Base-Backbone interact. energy: -0.222
local terms energy: -341.749248
where:
bonds (distance) C4'-P energy: -55.638
bonds (distance) P-C4' energy: -58.921
flat angles C4'-P-C4' energy: -73.030
flat angles P-C4'-P energy: -42.657
tors. eta vs tors. theta energy: -111.503
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: 3
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -1174.530907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.530907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.047804 (E_RNA)
where:
Base-Base interactions energy: -845.900
where: short stacking energy: -354.630
Base-Backbone interact. energy: -0.335
local terms energy: -328.812977
where:
bonds (distance) C4'-P energy: -58.371
bonds (distance) P-C4' energy: -52.268
flat angles C4'-P-C4' energy: -68.331
flat angles P-C4'-P energy: -43.960
tors. eta vs tors. theta energy: -105.883
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -1118.315898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.315898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.388999 (E_RNA)
where:
Base-Base interactions energy: -803.328
where: short stacking energy: -339.110
Base-Backbone interact. energy: -0.039
local terms energy: -317.021760
where:
bonds (distance) C4'-P energy: -56.941
bonds (distance) P-C4' energy: -59.104
flat angles C4'-P-C4' energy: -66.312
flat angles P-C4'-P energy: -44.391
tors. eta vs tors. theta energy: -90.274
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -1094.695759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.695759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.090624 (E_RNA)
where:
Base-Base interactions energy: -797.765
where: short stacking energy: -322.124
Base-Backbone interact. energy: -1.805
local terms energy: -299.519945
where:
bonds (distance) C4'-P energy: -52.870
bonds (distance) P-C4' energy: -46.812
flat angles C4'-P-C4' energy: -68.766
flat angles P-C4'-P energy: -43.797
tors. eta vs tors. theta energy: -87.275
Dist. restrs. and SS energy: 4.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -1063.716308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.716308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.960345 (E_RNA)
where:
Base-Base interactions energy: -775.153
where: short stacking energy: -314.693
Base-Backbone interact. energy: 2.021
local terms energy: -291.828313
where:
bonds (distance) C4'-P energy: -44.511
bonds (distance) P-C4' energy: -50.281
flat angles C4'-P-C4' energy: -66.334
flat angles P-C4'-P energy: -43.728
tors. eta vs tors. theta energy: -86.974
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: 9, replica: 9
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -1014.453103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.453103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.345177 (E_RNA)
where:
Base-Base interactions energy: -729.709
where: short stacking energy: -309.155
Base-Backbone interact. energy: 3.480
local terms energy: -290.116309
where:
bonds (distance) C4'-P energy: -52.111
bonds (distance) P-C4' energy: -48.087
flat angles C4'-P-C4' energy: -66.146
flat angles P-C4'-P energy: -43.282
tors. eta vs tors. theta energy: -80.491
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -952.536446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.536446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.076396 (E_RNA)
where:
Base-Base interactions energy: -682.907
where: short stacking energy: -290.872
Base-Backbone interact. energy: -1.263
local terms energy: -283.905916
where:
bonds (distance) C4'-P energy: -52.546
bonds (distance) P-C4' energy: -50.938
flat angles C4'-P-C4' energy: -62.947
flat angles P-C4'-P energy: -33.310
tors. eta vs tors. theta energy: -84.164
Dist. restrs. and SS energy: 15.540 (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: 274
Temperature: 0.900000
Total energy: -1265.425838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.425838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.734942 (E_RNA)
where:
Base-Base interactions energy: -898.513
where: short stacking energy: -389.985
Base-Backbone interact. energy: -0.342
local terms energy: -366.879994
where:
bonds (distance) C4'-P energy: -64.400
bonds (distance) P-C4' energy: -64.771
flat angles C4'-P-C4' energy: -68.237
flat angles P-C4'-P energy: -54.453
tors. eta vs tors. theta energy: -115.019
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -1245.072481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.072481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.874415 (E_RNA)
where:
Base-Base interactions energy: -895.407
where: short stacking energy: -379.711
Base-Backbone interact. energy: -1.204
local terms energy: -349.263380
where:
bonds (distance) C4'-P energy: -59.038
bonds (distance) P-C4' energy: -62.596
flat angles C4'-P-C4' energy: -71.932
flat angles P-C4'-P energy: -47.609
tors. eta vs tors. theta energy: -108.089
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -1215.220054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.220054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.497112 (E_RNA)
where:
Base-Base interactions energy: -853.249
where: short stacking energy: -356.111
Base-Backbone interact. energy: -1.590
local terms energy: -361.657690
where:
bonds (distance) C4'-P energy: -67.643
bonds (distance) P-C4' energy: -60.122
flat angles C4'-P-C4' energy: -73.169
flat angles P-C4'-P energy: -49.595
tors. eta vs tors. theta energy: -111.128
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: 4, replica: 7
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -1191.735212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.735212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.300444 (E_RNA)
where:
Base-Base interactions energy: -852.335
where: short stacking energy: -359.618
Base-Backbone interact. energy: -0.148
local terms energy: -340.817624
where:
bonds (distance) C4'-P energy: -47.002
bonds (distance) P-C4' energy: -67.094
flat angles C4'-P-C4' energy: -73.913
flat angles P-C4'-P energy: -42.098
tors. eta vs tors. theta energy: -110.710
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: 5, replica: 3
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -1159.608335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.608335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.241808 (E_RNA)
where:
Base-Base interactions energy: -847.277
where: short stacking energy: -351.453
Base-Backbone interact. energy: -0.362
local terms energy: -312.603649
where:
bonds (distance) C4'-P energy: -48.992
bonds (distance) P-C4' energy: -47.794
flat angles C4'-P-C4' energy: -67.031
flat angles P-C4'-P energy: -51.391
tors. eta vs tors. theta energy: -97.396
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: 8
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -1077.296758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.296758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.129684 (E_RNA)
where:
Base-Base interactions energy: -786.419
where: short stacking energy: -314.018
Base-Backbone interact. energy: -0.697
local terms energy: -293.012945
where:
bonds (distance) C4'-P energy: -59.388
bonds (distance) P-C4' energy: -52.491
flat angles C4'-P-C4' energy: -61.157
flat angles P-C4'-P energy: -36.243
tors. eta vs tors. theta energy: -83.734
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: 7, replica: 5
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -1067.972841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.972841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.053747 (E_RNA)
where:
Base-Base interactions energy: -773.530
where: short stacking energy: -314.617
Base-Backbone interact. energy: 0.316
local terms energy: -295.839970
where:
bonds (distance) C4'-P energy: -50.645
bonds (distance) P-C4' energy: -54.171
flat angles C4'-P-C4' energy: -67.934
flat angles P-C4'-P energy: -39.165
tors. eta vs tors. theta energy: -83.924
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: 8, replica: 10
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -1067.674565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.674565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.565666 (E_RNA)
where:
Base-Base interactions energy: -783.737
where: short stacking energy: -311.161
Base-Backbone interact. energy: 1.946
local terms energy: -291.775079
where:
bonds (distance) C4'-P energy: -44.929
bonds (distance) P-C4' energy: -55.520
flat angles C4'-P-C4' energy: -61.324
flat angles P-C4'-P energy: -43.835
tors. eta vs tors. theta energy: -86.168
Dist. restrs. and SS energy: 5.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -1040.050591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.050591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.764002 (E_RNA)
where:
Base-Base interactions energy: -756.716
where: short stacking energy: -307.614
Base-Backbone interact. energy: 0.218
local terms energy: -285.266788
where:
bonds (distance) C4'-P energy: -50.509
bonds (distance) P-C4' energy: -55.813
flat angles C4'-P-C4' energy: -53.709
flat angles P-C4'-P energy: -37.087
tors. eta vs tors. theta energy: -88.148
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: 10, replica: 1
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -960.943052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.943052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.970531 (E_RNA)
where:
Base-Base interactions energy: -691.290
where: short stacking energy: -285.212
Base-Backbone interact. energy: -2.467
local terms energy: -277.213738
where:
bonds (distance) C4'-P energy: -41.995
bonds (distance) P-C4' energy: -60.558
flat angles C4'-P-C4' energy: -49.947
flat angles P-C4'-P energy: -42.321
tors. eta vs tors. theta energy: -82.394
Dist. restrs. and SS energy: 10.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1265.788291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.788291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.298285 (E_RNA)
where:
Base-Base interactions energy: -905.040
where: short stacking energy: -385.361
Base-Backbone interact. energy: -0.811
local terms energy: -360.447120
where:
bonds (distance) C4'-P energy: -65.059
bonds (distance) P-C4' energy: -52.523
flat angles C4'-P-C4' energy: -75.093
flat angles P-C4'-P energy: -54.626
tors. eta vs tors. theta energy: -113.146
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: 4
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1242.416516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.416516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.094391 (E_RNA)
where:
Base-Base interactions energy: -902.424
where: short stacking energy: -376.618
Base-Backbone interact. energy: 1.103
local terms energy: -341.774257
where:
bonds (distance) C4'-P energy: -55.835
bonds (distance) P-C4' energy: -63.648
flat angles C4'-P-C4' energy: -69.250
flat angles P-C4'-P energy: -45.342
tors. eta vs tors. theta energy: -107.699
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: 6
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -1227.945184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.945184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.449678 (E_RNA)
where:
Base-Base interactions energy: -883.410
where: short stacking energy: -391.480
Base-Backbone interact. energy: -0.570
local terms energy: -344.469616
where:
bonds (distance) C4'-P energy: -57.951
bonds (distance) P-C4' energy: -54.549
flat angles C4'-P-C4' energy: -71.553
flat angles P-C4'-P energy: -50.887
tors. eta vs tors. theta energy: -109.529
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: 275
Temperature: 1.050000
Total energy: -1202.492049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.492049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.659420 (E_RNA)
where:
Base-Base interactions energy: -873.078
where: short stacking energy: -373.630
Base-Backbone interact. energy: -0.470
local terms energy: -330.111473
where:
bonds (distance) C4'-P energy: -53.811
bonds (distance) P-C4' energy: -51.934
flat angles C4'-P-C4' energy: -69.977
flat angles P-C4'-P energy: -43.465
tors. eta vs tors. theta energy: -110.924
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: 5, replica: 3
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -1177.895200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.895200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.034995 (E_RNA)
where:
Base-Base interactions energy: -843.392
where: short stacking energy: -355.753
Base-Backbone interact. energy: -1.971
local terms energy: -333.672081
where:
bonds (distance) C4'-P energy: -62.693
bonds (distance) P-C4' energy: -53.593
flat angles C4'-P-C4' energy: -67.599
flat angles P-C4'-P energy: -47.448
tors. eta vs tors. theta energy: -102.340
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: 8
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -1097.817758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.817758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.710233 (E_RNA)
where:
Base-Base interactions energy: -792.016
where: short stacking energy: -338.424
Base-Backbone interact. energy: -1.239
local terms energy: -306.455407
where:
bonds (distance) C4'-P energy: -45.932
bonds (distance) P-C4' energy: -50.298
flat angles C4'-P-C4' energy: -71.386
flat angles P-C4'-P energy: -43.786
tors. eta vs tors. theta energy: -95.054
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -1088.397694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.397694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.901416 (E_RNA)
where:
Base-Base interactions energy: -794.758
where: short stacking energy: -334.893
Base-Backbone interact. energy: -0.734
local terms energy: -295.409659
where:
bonds (distance) C4'-P energy: -54.481
bonds (distance) P-C4' energy: -53.638
flat angles C4'-P-C4' energy: -62.895
flat angles P-C4'-P energy: -38.973
tors. eta vs tors. theta energy: -85.423
Dist. restrs. and SS energy: 2.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -1060.878916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.878916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.521649 (E_RNA)
where:
Base-Base interactions energy: -790.193
where: short stacking energy: -304.155
Base-Backbone interact. energy: -1.390
local terms energy: -274.938876
where:
bonds (distance) C4'-P energy: -42.718
bonds (distance) P-C4' energy: -44.524
flat angles C4'-P-C4' energy: -53.502
flat angles P-C4'-P energy: -45.926
tors. eta vs tors. theta energy: -88.269
Dist. restrs. and SS energy: 5.643 (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: 9
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -1031.737866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.737866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.242517 (E_RNA)
where:
Base-Base interactions energy: -751.481
where: short stacking energy: -300.323
Base-Backbone interact. energy: 0.017
local terms energy: -280.779349
where:
bonds (distance) C4'-P energy: -49.338
bonds (distance) P-C4' energy: -63.095
flat angles C4'-P-C4' energy: -53.499
flat angles P-C4'-P energy: -38.979
tors. eta vs tors. theta energy: -75.868
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: 10, replica: 1
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -1021.630130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.630130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.432327 (E_RNA)
where:
Base-Base interactions energy: -736.969
where: short stacking energy: -295.816
Base-Backbone interact. energy: -1.294
local terms energy: -285.169069
where:
bonds (distance) C4'-P energy: -47.069
bonds (distance) P-C4' energy: -54.908
flat angles C4'-P-C4' energy: -60.175
flat angles P-C4'-P energy: -34.981
tors. eta vs tors. theta energy: -88.036
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1261.515056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.515056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.664519 (E_RNA)
where:
Base-Base interactions energy: -910.762
where: short stacking energy: -382.927
Base-Backbone interact. energy: -1.929
local terms energy: -348.974005
where:
bonds (distance) C4'-P energy: -58.630
bonds (distance) P-C4' energy: -66.256
flat angles C4'-P-C4' energy: -70.725
flat angles P-C4'-P energy: -48.946
tors. eta vs tors. theta energy: -104.416
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -1233.853548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.853548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.554412 (E_RNA)
where:
Base-Base interactions energy: -887.944
where: short stacking energy: -378.911
Base-Backbone interact. energy: -0.711
local terms energy: -345.898952
where:
bonds (distance) C4'-P energy: -59.282
bonds (distance) P-C4' energy: -58.771
flat angles C4'-P-C4' energy: -72.963
flat angles P-C4'-P energy: -46.326
tors. eta vs tors. theta energy: -108.558
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -1231.344226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.344226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.567278 (E_RNA)
where:
Base-Base interactions energy: -881.581
where: short stacking energy: -371.003
Base-Backbone interact. energy: -0.682
local terms energy: -349.304673
where:
bonds (distance) C4'-P energy: -53.379
bonds (distance) P-C4' energy: -62.230
flat angles C4'-P-C4' energy: -72.615
flat angles P-C4'-P energy: -53.342
tors. eta vs tors. theta energy: -107.739
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -1199.670499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.670499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.318595 (E_RNA)
where:
Base-Base interactions energy: -850.565
where: short stacking energy: -359.008
Base-Backbone interact. energy: -0.570
local terms energy: -349.182856
where:
bonds (distance) C4'-P energy: -57.916
bonds (distance) P-C4' energy: -59.844
flat angles C4'-P-C4' energy: -69.713
flat angles P-C4'-P energy: -51.164
tors. eta vs tors. theta energy: -110.546
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -1172.653342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.653342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.578573 (E_RNA)
where:
Base-Base interactions energy: -831.839
where: short stacking energy: -351.336
Base-Backbone interact. energy: -0.369
local terms energy: -341.370281
where:
bonds (distance) C4'-P energy: -57.978
bonds (distance) P-C4' energy: -61.422
flat angles C4'-P-C4' energy: -66.973
flat angles P-C4'-P energy: -54.295
tors. eta vs tors. theta energy: -100.703
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: 6, replica: 8
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -1103.060598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.060598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.487196 (E_RNA)
where:
Base-Base interactions energy: -786.385
where: short stacking energy: -323.102
Base-Backbone interact. energy: -0.213
local terms energy: -318.888962
where:
bonds (distance) C4'-P energy: -62.720
bonds (distance) P-C4' energy: -51.405
flat angles C4'-P-C4' energy: -70.987
flat angles P-C4'-P energy: -43.121
tors. eta vs tors. theta energy: -90.656
Dist. restrs. and SS energy: 2.427 (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: 10
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -1055.724324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.724324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.819778 (E_RNA)
where:
Base-Base interactions energy: -765.344
where: short stacking energy: -309.597
Base-Backbone interact. energy: -0.275
local terms energy: -295.201079
where:
bonds (distance) C4'-P energy: -49.518
bonds (distance) P-C4' energy: -56.034
flat angles C4'-P-C4' energy: -61.090
flat angles P-C4'-P energy: -38.204
tors. eta vs tors. theta energy: -90.355
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: 8, replica: 5
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -1074.878741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.878741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.850779 (E_RNA)
where:
Base-Base interactions energy: -773.284
where: short stacking energy: -318.713
Base-Backbone interact. energy: 0.442
local terms energy: -305.008759
where:
bonds (distance) C4'-P energy: -53.056
bonds (distance) P-C4' energy: -61.168
flat angles C4'-P-C4' energy: -58.093
flat angles P-C4'-P energy: -43.680
tors. eta vs tors. theta energy: -89.012
Dist. restrs. and SS energy: 2.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -1010.025164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.025164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.494793 (E_RNA)
where:
Base-Base interactions energy: -737.116
where: short stacking energy: -302.423
Base-Backbone interact. energy: -0.592
local terms energy: -273.786068
where:
bonds (distance) C4'-P energy: -63.765
bonds (distance) P-C4' energy: -32.792
flat angles C4'-P-C4' energy: -58.326
flat angles P-C4'-P energy: -37.677
tors. eta vs tors. theta energy: -81.225
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: 10, replica: 1
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -990.310287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.310287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.664611 (E_RNA)
where:
Base-Base interactions energy: -710.645
where: short stacking energy: -295.482
Base-Backbone interact. energy: -1.185
local terms energy: -281.834648
where:
bonds (distance) C4'-P energy: -42.186
bonds (distance) P-C4' energy: -53.637
flat angles C4'-P-C4' energy: -52.455
flat angles P-C4'-P energy: -42.898
tors. eta vs tors. theta energy: -90.659
Dist. restrs. and SS energy: 3.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1245.615152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.615152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.008487 (E_RNA)
where:
Base-Base interactions energy: -898.817
where: short stacking energy: -376.171
Base-Backbone interact. energy: -0.146
local terms energy: -347.045178
where:
bonds (distance) C4'-P energy: -58.689
bonds (distance) P-C4' energy: -53.834
flat angles C4'-P-C4' energy: -75.115
flat angles P-C4'-P energy: -48.065
tors. eta vs tors. theta energy: -111.341
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: 6
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1243.688696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.688696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.288996 (E_RNA)
where:
Base-Base interactions energy: -899.034
where: short stacking energy: -382.794
Base-Backbone interact. energy: -1.924
local terms energy: -343.330277
where:
bonds (distance) C4'-P energy: -55.761
bonds (distance) P-C4' energy: -58.450
flat angles C4'-P-C4' energy: -72.484
flat angles P-C4'-P energy: -50.051
tors. eta vs tors. theta energy: -106.583
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: 3, replica: 2
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -1226.441875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.441875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.997008 (E_RNA)
where:
Base-Base interactions energy: -890.537
where: short stacking energy: -394.225
Base-Backbone interact. energy: -1.065
local terms energy: -335.394607
where:
bonds (distance) C4'-P energy: -50.193
bonds (distance) P-C4' energy: -53.791
flat angles C4'-P-C4' energy: -73.936
flat angles P-C4'-P energy: -49.503
tors. eta vs tors. theta energy: -107.972
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: 7
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -1211.904354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.904354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.252953 (E_RNA)
where:
Base-Base interactions energy: -861.355
where: short stacking energy: -371.039
Base-Backbone interact. energy: 1.360
local terms energy: -353.258152
where:
bonds (distance) C4'-P energy: -58.249
bonds (distance) P-C4' energy: -62.316
flat angles C4'-P-C4' energy: -74.321
flat angles P-C4'-P energy: -51.651
tors. eta vs tors. theta energy: -106.721
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: 5, replica: 3
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -1148.911148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.911148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.525934 (E_RNA)
where:
Base-Base interactions energy: -833.660
where: short stacking energy: -347.356
Base-Backbone interact. energy: -1.270
local terms energy: -314.596412
where:
bonds (distance) C4'-P energy: -48.373
bonds (distance) P-C4' energy: -53.012
flat angles C4'-P-C4' energy: -65.936
flat angles P-C4'-P energy: -48.407
tors. eta vs tors. theta energy: -98.868
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: 8
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -1125.890764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.890764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.534276 (E_RNA)
where:
Base-Base interactions energy: -816.544
where: short stacking energy: -338.857
Base-Backbone interact. energy: -1.070
local terms energy: -310.920451
where:
bonds (distance) C4'-P energy: -48.530
bonds (distance) P-C4' energy: -46.810
flat angles C4'-P-C4' energy: -67.000
flat angles P-C4'-P energy: -55.308
tors. eta vs tors. theta energy: -93.273
Dist. restrs. and SS energy: 2.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -1086.428190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.428190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.014806 (E_RNA)
where:
Base-Base interactions energy: -785.269
where: short stacking energy: -317.862
Base-Backbone interact. energy: -0.515
local terms energy: -303.230796
where:
bonds (distance) C4'-P energy: -52.916
bonds (distance) P-C4' energy: -60.517
flat angles C4'-P-C4' energy: -61.625
flat angles P-C4'-P energy: -44.069
tors. eta vs tors. theta energy: -84.104
Dist. restrs. and SS energy: 2.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -1047.911043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.911043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.405583 (E_RNA)
where:
Base-Base interactions energy: -751.688
where: short stacking energy: -307.756
Base-Backbone interact. energy: -1.237
local terms energy: -297.480959
where:
bonds (distance) C4'-P energy: -52.713
bonds (distance) P-C4' energy: -53.809
flat angles C4'-P-C4' energy: -54.979
flat angles P-C4'-P energy: -49.827
tors. eta vs tors. theta energy: -86.153
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: 9, replica: 9
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -999.250252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.250252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.709326 (E_RNA)
where:
Base-Base interactions energy: -721.007
where: short stacking energy: -300.515
Base-Backbone interact. energy: -1.207
local terms energy: -280.495635
where:
bonds (distance) C4'-P energy: -55.084
bonds (distance) P-C4' energy: -46.932
flat angles C4'-P-C4' energy: -62.337
flat angles P-C4'-P energy: -27.770
tors. eta vs tors. theta energy: -88.373
Dist. restrs. and SS energy: 3.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -989.348776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.348776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.272220 (E_RNA)
where:
Base-Base interactions energy: -719.054
where: short stacking energy: -290.977
Base-Backbone interact. energy: -1.945
local terms energy: -277.273417
where:
bonds (distance) C4'-P energy: -45.819
bonds (distance) P-C4' energy: -57.328
flat angles C4'-P-C4' energy: -58.190
flat angles P-C4'-P energy: -36.957
tors. eta vs tors. theta energy: -78.980
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: 1, replica: 6
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1294.363238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.363238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.946205 (E_RNA)
where:
Base-Base interactions energy: -922.479
where: short stacking energy: -384.952
Base-Backbone interact. energy: -1.929
local terms energy: -370.538187
where:
bonds (distance) C4'-P energy: -66.822
bonds (distance) P-C4' energy: -61.479
flat angles C4'-P-C4' energy: -79.748
flat angles P-C4'-P energy: -52.201
tors. eta vs tors. theta energy: -110.288
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -1236.138343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.138343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.834745 (E_RNA)
where:
Base-Base interactions energy: -905.157
where: short stacking energy: -392.264
Base-Backbone interact. energy: -0.315
local terms energy: -331.363418
where:
bonds (distance) C4'-P energy: -58.249
bonds (distance) P-C4' energy: -44.918
flat angles C4'-P-C4' energy: -72.779
flat angles P-C4'-P energy: -49.146
tors. eta vs tors. theta energy: -106.271
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: 3, replica: 7
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -1214.846715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.846715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.435473 (E_RNA)
where:
Base-Base interactions energy: -870.223
where: short stacking energy: -374.330
Base-Backbone interact. energy: 0.300
local terms energy: -345.513085
where:
bonds (distance) C4'-P energy: -62.714
bonds (distance) P-C4' energy: -52.635
flat angles C4'-P-C4' energy: -72.139
flat angles P-C4'-P energy: -49.706
tors. eta vs tors. theta energy: -108.320
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: 2
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -1201.479417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.479417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.889388 (E_RNA)
where:
Base-Base interactions energy: -854.478
where: short stacking energy: -355.415
Base-Backbone interact. energy: -0.344
local terms energy: -347.067184
where:
bonds (distance) C4'-P energy: -57.443
bonds (distance) P-C4' energy: -62.909
flat angles C4'-P-C4' energy: -73.188
flat angles P-C4'-P energy: -51.002
tors. eta vs tors. theta energy: -102.525
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: 5, replica: 3
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -1153.769451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.769451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.620858 (E_RNA)
where:
Base-Base interactions energy: -827.619
where: short stacking energy: -336.562
Base-Backbone interact. energy: -0.539
local terms energy: -326.463725
where:
bonds (distance) C4'-P energy: -55.351
bonds (distance) P-C4' energy: -63.293
flat angles C4'-P-C4' energy: -66.097
flat angles P-C4'-P energy: -45.792
tors. eta vs tors. theta energy: -95.930
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: 6, replica: 8
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -1112.410902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.410902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.950813 (E_RNA)
where:
Base-Base interactions energy: -803.653
where: short stacking energy: -331.933
Base-Backbone interact. energy: -1.982
local terms energy: -308.315386
where:
bonds (distance) C4'-P energy: -56.956
bonds (distance) P-C4' energy: -47.371
flat angles C4'-P-C4' energy: -67.476
flat angles P-C4'-P energy: -45.099
tors. eta vs tors. theta energy: -91.414
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -1075.960244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.960244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.643141 (E_RNA)
where:
Base-Base interactions energy: -795.028
where: short stacking energy: -333.601
Base-Backbone interact. energy: -0.523
local terms energy: -285.092096
where:
bonds (distance) C4'-P energy: -48.945
bonds (distance) P-C4' energy: -50.512
flat angles C4'-P-C4' energy: -56.672
flat angles P-C4'-P energy: -38.608
tors. eta vs tors. theta energy: -90.355
Dist. restrs. and SS energy: 4.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -1058.353910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.353910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.218675 (E_RNA)
where:
Base-Base interactions energy: -759.365
where: short stacking energy: -305.826
Base-Backbone interact. energy: 0.681
local terms energy: -300.534080
where:
bonds (distance) C4'-P energy: -44.342
bonds (distance) P-C4' energy: -58.779
flat angles C4'-P-C4' energy: -64.548
flat angles P-C4'-P energy: -48.251
tors. eta vs tors. theta energy: -84.614
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: 1
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -1021.219585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.219585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.262668 (E_RNA)
where:
Base-Base interactions energy: -760.153
where: short stacking energy: -306.040
Base-Backbone interact. energy: -1.015
local terms energy: -262.094221
where:
bonds (distance) C4'-P energy: -50.164
bonds (distance) P-C4' energy: -49.215
flat angles C4'-P-C4' energy: -52.843
flat angles P-C4'-P energy: -29.888
tors. eta vs tors. theta energy: -79.985
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: 10, replica: 9
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -990.786455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.786455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.819523 (E_RNA)
where:
Base-Base interactions energy: -749.120
where: short stacking energy: -303.044
Base-Backbone interact. energy: -1.041
local terms energy: -249.658675
where:
bonds (distance) C4'-P energy: -24.332
bonds (distance) P-C4' energy: -49.874
flat angles C4'-P-C4' energy: -52.089
flat angles P-C4'-P energy: -31.632
tors. eta vs tors. theta energy: -91.732
Dist. restrs. and SS energy: 9.033 (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: 279
Temperature: 0.900000
Total energy: -1275.330355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.330355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.884394 (E_RNA)
where:
Base-Base interactions energy: -911.247
where: short stacking energy: -393.930
Base-Backbone interact. energy: -0.181
local terms energy: -364.456513
where:
bonds (distance) C4'-P energy: -61.341
bonds (distance) P-C4' energy: -64.746
flat angles C4'-P-C4' energy: -72.554
flat angles P-C4'-P energy: -51.340
tors. eta vs tors. theta energy: -114.477
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: 4
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -1247.283485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.283485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.790372 (E_RNA)
where:
Base-Base interactions energy: -887.279
where: short stacking energy: -371.306
Base-Backbone interact. energy: -0.187
local terms energy: -360.324416
where:
bonds (distance) C4'-P energy: -60.691
bonds (distance) P-C4' energy: -66.177
flat angles C4'-P-C4' energy: -73.566
flat angles P-C4'-P energy: -54.632
tors. eta vs tors. theta energy: -105.258
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: 3, replica: 7
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -1203.426333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.426333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.071212 (E_RNA)
where:
Base-Base interactions energy: -870.979
where: short stacking energy: -362.595
Base-Backbone interact. energy: -0.368
local terms energy: -332.723949
where:
bonds (distance) C4'-P energy: -55.009
bonds (distance) P-C4' energy: -60.540
flat angles C4'-P-C4' energy: -69.298
flat angles P-C4'-P energy: -45.761
tors. eta vs tors. theta energy: -102.116
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: 4, replica: 2
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -1218.605157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.605157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.150829 (E_RNA)
where:
Base-Base interactions energy: -869.258
where: short stacking energy: -368.939
Base-Backbone interact. energy: -0.074
local terms energy: -349.818961
where:
bonds (distance) C4'-P energy: -57.475
bonds (distance) P-C4' energy: -61.182
flat angles C4'-P-C4' energy: -72.169
flat angles P-C4'-P energy: -51.796
tors. eta vs tors. theta energy: -107.197
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: 5, replica: 3
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -1143.103446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.103446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.608583 (E_RNA)
where:
Base-Base interactions energy: -835.279
where: short stacking energy: -360.443
Base-Backbone interact. energy: -0.045
local terms energy: -308.284736
where:
bonds (distance) C4'-P energy: -49.508
bonds (distance) P-C4' energy: -44.300
flat angles C4'-P-C4' energy: -62.831
flat angles P-C4'-P energy: -46.541
tors. eta vs tors. theta energy: -105.105
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: 5
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -1121.967099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.967099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.415860 (E_RNA)
where:
Base-Base interactions energy: -808.260
where: short stacking energy: -351.070
Base-Backbone interact. energy: -1.845
local terms energy: -324.310395
where:
bonds (distance) C4'-P energy: -55.021
bonds (distance) P-C4' energy: -58.377
flat angles C4'-P-C4' energy: -68.583
flat angles P-C4'-P energy: -44.074
tors. eta vs tors. theta energy: -98.256
Dist. restrs. and SS energy: 12.449 (S_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: 279
Temperature: 1.200000
Total energy: -1075.077934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.077934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.534270 (E_RNA)
where:
Base-Base interactions energy: -777.945
where: short stacking energy: -324.784
Base-Backbone interact. energy: -1.875
local terms energy: -297.713451
where:
bonds (distance) C4'-P energy: -56.085
bonds (distance) P-C4' energy: -58.197
flat angles C4'-P-C4' energy: -57.416
flat angles P-C4'-P energy: -41.508
tors. eta vs tors. theta energy: -84.507
Dist. restrs. and SS energy: 2.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -1024.961093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.961093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.366917 (E_RNA)
where:
Base-Base interactions energy: -717.878
where: short stacking energy: -295.218
Base-Backbone interact. energy: -0.351
local terms energy: -311.138142
where:
bonds (distance) C4'-P energy: -64.665
bonds (distance) P-C4' energy: -52.713
flat angles C4'-P-C4' energy: -70.422
flat angles P-C4'-P energy: -39.867
tors. eta vs tors. theta energy: -83.472
Dist. restrs. and SS energy: 4.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -1035.776946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.776946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.885280 (E_RNA)
where:
Base-Base interactions energy: -741.328
where: short stacking energy: -299.404
Base-Backbone interact. energy: -1.247
local terms energy: -294.310188
where:
bonds (distance) C4'-P energy: -49.692
bonds (distance) P-C4' energy: -51.732
flat angles C4'-P-C4' energy: -63.348
flat angles P-C4'-P energy: -43.106
tors. eta vs tors. theta energy: -86.433
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: 9
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -1002.714447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.714447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.754780 (E_RNA)
where:
Base-Base interactions energy: -744.066
where: short stacking energy: -303.807
Base-Backbone interact. energy: 7.540
local terms energy: -269.228584
where:
bonds (distance) C4'-P energy: -50.620
bonds (distance) P-C4' energy: -32.230
flat angles C4'-P-C4' energy: -56.197
flat angles P-C4'-P energy: -41.723
tors. eta vs tors. theta energy: -88.458
Dist. restrs. and SS energy: 3.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1270.703145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.703145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.169592 (E_RNA)
where:
Base-Base interactions energy: -909.542
where: short stacking energy: -382.026
Base-Backbone interact. energy: -0.863
local terms energy: -360.764476
where:
bonds (distance) C4'-P energy: -64.119
bonds (distance) P-C4' energy: -65.100
flat angles C4'-P-C4' energy: -68.158
flat angles P-C4'-P energy: -50.194
tors. eta vs tors. theta energy: -113.193
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -1248.601158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.601158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.145637 (E_RNA)
where:
Base-Base interactions energy: -901.485
where: short stacking energy: -374.710
Base-Backbone interact. energy: -0.830
local terms energy: -346.830449
where:
bonds (distance) C4'-P energy: -59.432
bonds (distance) P-C4' energy: -66.607
flat angles C4'-P-C4' energy: -72.703
flat angles P-C4'-P energy: -43.838
tors. eta vs tors. theta energy: -104.250
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: 2
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -1206.195737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.195737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.724966 (E_RNA)
where:
Base-Base interactions energy: -867.088
where: short stacking energy: -363.040
Base-Backbone interact. energy: -0.655
local terms energy: -338.981886
where:
bonds (distance) C4'-P energy: -57.626
bonds (distance) P-C4' energy: -54.327
flat angles C4'-P-C4' energy: -67.876
flat angles P-C4'-P energy: -54.636
tors. eta vs tors. theta energy: -104.516
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: 7
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -1185.653420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.653420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.401915 (E_RNA)
where:
Base-Base interactions energy: -846.954
where: short stacking energy: -345.578
Base-Backbone interact. energy: -1.169
local terms energy: -338.279123
where:
bonds (distance) C4'-P energy: -63.080
bonds (distance) P-C4' energy: -46.267
flat angles C4'-P-C4' energy: -76.937
flat angles P-C4'-P energy: -44.767
tors. eta vs tors. theta energy: -107.228
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -1147.543421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.543421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.233395 (E_RNA)
where:
Base-Base interactions energy: -851.804
where: short stacking energy: -335.044
Base-Backbone interact. energy: -1.640
local terms energy: -294.788918
where:
bonds (distance) C4'-P energy: -53.877
bonds (distance) P-C4' energy: -40.550
flat angles C4'-P-C4' energy: -66.828
flat angles P-C4'-P energy: -44.705
tors. eta vs tors. theta energy: -88.828
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -1092.311747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.311747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.363413 (E_RNA)
where:
Base-Base interactions energy: -800.587
where: short stacking energy: -340.807
Base-Backbone interact. energy: 0.033
local terms energy: -297.809417
where:
bonds (distance) C4'-P energy: -43.794
bonds (distance) P-C4' energy: -54.132
flat angles C4'-P-C4' energy: -62.613
flat angles P-C4'-P energy: -40.070
tors. eta vs tors. theta energy: -97.201
Dist. restrs. and SS energy: 6.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -1043.360788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.360788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.380935 (E_RNA)
where:
Base-Base interactions energy: -752.526
where: short stacking energy: -311.384
Base-Backbone interact. energy: -1.020
local terms energy: -291.834945
where:
bonds (distance) C4'-P energy: -50.227
bonds (distance) P-C4' energy: -58.873
flat angles C4'-P-C4' energy: -58.332
flat angles P-C4'-P energy: -42.465
tors. eta vs tors. theta energy: -81.937
Dist. restrs. and SS energy: 2.020 (S_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: 280
Temperature: 1.250000
Total energy: -1051.064984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.064984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.786210 (E_RNA)
where:
Base-Base interactions energy: -755.357
where: short stacking energy: -319.452
Base-Backbone interact. energy: -2.257
local terms energy: -296.172473
where:
bonds (distance) C4'-P energy: -57.608
bonds (distance) P-C4' energy: -45.910
flat angles C4'-P-C4' energy: -68.184
flat angles P-C4'-P energy: -38.225
tors. eta vs tors. theta energy: -86.246
Dist. restrs. and SS energy: 2.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -1027.224134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.224134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.565227 (E_RNA)
where:
Base-Base interactions energy: -763.969
where: short stacking energy: -315.943
Base-Backbone interact. energy: 3.478
local terms energy: -268.073961
where:
bonds (distance) C4'-P energy: -40.535
bonds (distance) P-C4' energy: -45.006
flat angles C4'-P-C4' energy: -60.939
flat angles P-C4'-P energy: -32.192
tors. eta vs tors. theta energy: -89.401
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -1010.219312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.219312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.682372 (E_RNA)
where:
Base-Base interactions energy: -725.824
where: short stacking energy: -293.929
Base-Backbone interact. energy: -0.461
local terms energy: -286.397562
where:
bonds (distance) C4'-P energy: -50.443
bonds (distance) P-C4' energy: -57.174
flat angles C4'-P-C4' energy: -63.150
flat angles P-C4'-P energy: -26.384
tors. eta vs tors. theta energy: -89.246
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1258.666942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.666942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.590310 (E_RNA)
where:
Base-Base interactions energy: -910.657
where: short stacking energy: -394.576
Base-Backbone interact. energy: -1.056
local terms energy: -347.876894
where:
bonds (distance) C4'-P energy: -45.925
bonds (distance) P-C4' energy: -61.161
flat angles C4'-P-C4' energy: -73.535
flat angles P-C4'-P energy: -54.075
tors. eta vs tors. theta energy: -113.180
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -1265.032619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.032619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.801366 (E_RNA)
where:
Base-Base interactions energy: -912.644
where: short stacking energy: -366.015
Base-Backbone interact. energy: -0.388
local terms energy: -352.769559
where:
bonds (distance) C4'-P energy: -58.582
bonds (distance) P-C4' energy: -65.963
flat angles C4'-P-C4' energy: -67.300
flat angles P-C4'-P energy: -50.704
tors. eta vs tors. theta energy: -110.220
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: 2
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -1210.216111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.216111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.018370 (E_RNA)
where:
Base-Base interactions energy: -865.497
where: short stacking energy: -368.121
Base-Backbone interact. energy: -1.222
local terms energy: -344.299511
where:
bonds (distance) C4'-P energy: -55.081
bonds (distance) P-C4' energy: -54.591
flat angles C4'-P-C4' energy: -75.474
flat angles P-C4'-P energy: -52.462
tors. eta vs tors. theta energy: -106.692
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: 4, replica: 7
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -1186.666696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.666696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.447660 (E_RNA)
where:
Base-Base interactions energy: -841.183
where: short stacking energy: -358.861
Base-Backbone interact. energy: -0.937
local terms energy: -345.327175
where:
bonds (distance) C4'-P energy: -60.775
bonds (distance) P-C4' energy: -66.599
flat angles C4'-P-C4' energy: -64.768
flat angles P-C4'-P energy: -46.615
tors. eta vs tors. theta energy: -106.569
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -1165.681386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.681386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.367295 (E_RNA)
where:
Base-Base interactions energy: -846.236
where: short stacking energy: -343.605
Base-Backbone interact. energy: -0.507
local terms energy: -319.624333
where:
bonds (distance) C4'-P energy: -56.270
bonds (distance) P-C4' energy: -52.948
flat angles C4'-P-C4' energy: -68.732
flat angles P-C4'-P energy: -47.784
tors. eta vs tors. theta energy: -93.890
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: 5
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -1105.535813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.535813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.595252 (E_RNA)
where:
Base-Base interactions energy: -799.786
where: short stacking energy: -340.041
Base-Backbone interact. energy: 0.377
local terms energy: -308.186142
where:
bonds (distance) C4'-P energy: -52.319
bonds (distance) P-C4' energy: -51.838
flat angles C4'-P-C4' energy: -68.423
flat angles P-C4'-P energy: -40.984
tors. eta vs tors. theta energy: -94.622
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: 7, replica: 1
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -1042.175754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.725322 (E_RNA)
where:
Base-Base interactions energy: -744.771
where: short stacking energy: -313.665
Base-Backbone interact. energy: 0.342
local terms energy: -300.296533
where:
bonds (distance) C4'-P energy: -57.278
bonds (distance) P-C4' energy: -53.757
flat angles C4'-P-C4' energy: -61.887
flat angles P-C4'-P energy: -37.460
tors. eta vs tors. theta energy: -89.915
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -1077.496218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.496218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.059953 (E_RNA)
where:
Base-Base interactions energy: -785.713
where: short stacking energy: -310.420
Base-Backbone interact. energy: -0.878
local terms energy: -292.468881
where:
bonds (distance) C4'-P energy: -50.096
bonds (distance) P-C4' energy: -55.089
flat angles C4'-P-C4' energy: -62.072
flat angles P-C4'-P energy: -41.362
tors. eta vs tors. theta energy: -83.850
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -1042.576686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.576686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.239617 (E_RNA)
where:
Base-Base interactions energy: -767.187
where: short stacking energy: -309.201
Base-Backbone interact. energy: -0.826
local terms energy: -277.226116
where:
bonds (distance) C4'-P energy: -41.889
bonds (distance) P-C4' energy: -55.994
flat angles C4'-P-C4' energy: -60.391
flat angles P-C4'-P energy: -34.821
tors. eta vs tors. theta energy: -84.131
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -974.309166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.309166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.917696 (E_RNA)
where:
Base-Base interactions energy: -728.495
where: short stacking energy: -294.079
Base-Backbone interact. energy: -1.152
local terms energy: -251.270199
where:
bonds (distance) C4'-P energy: -43.506
bonds (distance) P-C4' energy: -44.167
flat angles C4'-P-C4' energy: -56.310
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -84.867
Dist. restrs. and SS energy: 6.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1257.915063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.915063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.725473 (E_RNA)
where:
Base-Base interactions energy: -895.597
where: short stacking energy: -374.560
Base-Backbone interact. energy: -1.365
local terms energy: -361.763640
where:
bonds (distance) C4'-P energy: -63.978
bonds (distance) P-C4' energy: -61.416
flat angles C4'-P-C4' energy: -76.085
flat angles P-C4'-P energy: -51.153
tors. eta vs tors. theta energy: -109.132
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: 2, replica: 4
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1252.618819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.618819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.035923 (E_RNA)
where:
Base-Base interactions energy: -894.432
where: short stacking energy: -372.310
Base-Backbone interact. energy: -0.860
local terms energy: -357.744215
where:
bonds (distance) C4'-P energy: -64.338
bonds (distance) P-C4' energy: -64.826
flat angles C4'-P-C4' energy: -70.092
flat angles P-C4'-P energy: -53.804
tors. eta vs tors. theta energy: -104.685
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: 3, replica: 7
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -1237.072874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.072874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.834278 (E_RNA)
where:
Base-Base interactions energy: -878.874
where: short stacking energy: -369.612
Base-Backbone interact. energy: -0.663
local terms energy: -358.296584
where:
bonds (distance) C4'-P energy: -52.272
bonds (distance) P-C4' energy: -69.055
flat angles C4'-P-C4' energy: -70.771
flat angles P-C4'-P energy: -55.409
tors. eta vs tors. theta energy: -110.789
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -1200.052046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.052046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.582566 (E_RNA)
where:
Base-Base interactions energy: -867.069
where: short stacking energy: -360.604
Base-Backbone interact. energy: -0.827
local terms energy: -332.686684
where:
bonds (distance) C4'-P energy: -55.751
bonds (distance) P-C4' energy: -60.826
flat angles C4'-P-C4' energy: -69.657
flat angles P-C4'-P energy: -38.278
tors. eta vs tors. theta energy: -108.175
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: 3
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -1166.519137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.519137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.610598 (E_RNA)
where:
Base-Base interactions energy: -857.929
where: short stacking energy: -361.446
Base-Backbone interact. energy: 1.601
local terms energy: -311.283093
where:
bonds (distance) C4'-P energy: -56.896
bonds (distance) P-C4' energy: -51.505
flat angles C4'-P-C4' energy: -62.020
flat angles P-C4'-P energy: -44.488
tors. eta vs tors. theta energy: -96.373
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: 5
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -1091.096796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.096796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.903660 (E_RNA)
where:
Base-Base interactions energy: -795.734
where: short stacking energy: -343.768
Base-Backbone interact. energy: 2.418
local terms energy: -301.587833
where:
bonds (distance) C4'-P energy: -43.914
bonds (distance) P-C4' energy: -58.293
flat angles C4'-P-C4' energy: -60.413
flat angles P-C4'-P energy: -46.048
tors. eta vs tors. theta energy: -92.920
Dist. restrs. and SS energy: 3.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -1097.906284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.906284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.548324 (E_RNA)
where:
Base-Base interactions energy: -787.805
where: short stacking energy: -327.979
Base-Backbone interact. energy: -1.334
local terms energy: -310.409375
where:
bonds (distance) C4'-P energy: -48.335
bonds (distance) P-C4' energy: -56.478
flat angles C4'-P-C4' energy: -67.816
flat angles P-C4'-P energy: -45.043
tors. eta vs tors. theta energy: -92.737
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -1028.845406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.845406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.952816 (E_RNA)
where:
Base-Base interactions energy: -753.598
where: short stacking energy: -288.826
Base-Backbone interact. energy: -0.801
local terms energy: -281.553332
where:
bonds (distance) C4'-P energy: -40.503
bonds (distance) P-C4' energy: -43.563
flat angles C4'-P-C4' energy: -66.483
flat angles P-C4'-P energy: -45.909
tors. eta vs tors. theta energy: -85.096
Dist. restrs. and SS energy: 7.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -1006.647247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.647247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.443394 (E_RNA)
where:
Base-Base interactions energy: -737.382
where: short stacking energy: -306.597
Base-Backbone interact. energy: -1.800
local terms energy: -273.261998
where:
bonds (distance) C4'-P energy: -42.947
bonds (distance) P-C4' energy: -46.287
flat angles C4'-P-C4' energy: -54.084
flat angles P-C4'-P energy: -43.515
tors. eta vs tors. theta energy: -86.429
Dist. restrs. and SS energy: 5.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -1005.255030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.255030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.858264 (E_RNA)
where:
Base-Base interactions energy: -737.679
where: short stacking energy: -304.536
Base-Backbone interact. energy: -0.883
local terms energy: -268.296672
where:
bonds (distance) C4'-P energy: -42.242
bonds (distance) P-C4' energy: -51.577
flat angles C4'-P-C4' energy: -58.864
flat angles P-C4'-P energy: -38.379
tors. eta vs tors. theta energy: -77.235
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: 1, replica: 6
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1279.123225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.123225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.612228 (E_RNA)
where:
Base-Base interactions energy: -914.013
where: short stacking energy: -383.423
Base-Backbone interact. energy: -1.114
local terms energy: -364.485062
where:
bonds (distance) C4'-P energy: -57.605
bonds (distance) P-C4' energy: -67.520
flat angles C4'-P-C4' energy: -74.164
flat angles P-C4'-P energy: -55.946
tors. eta vs tors. theta energy: -109.251
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: 7
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -1248.808787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.808787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.516391 (E_RNA)
where:
Base-Base interactions energy: -894.109
where: short stacking energy: -386.739
Base-Backbone interact. energy: -1.104
local terms energy: -354.302850
where:
bonds (distance) C4'-P energy: -57.452
bonds (distance) P-C4' energy: -64.681
flat angles C4'-P-C4' energy: -73.169
flat angles P-C4'-P energy: -49.497
tors. eta vs tors. theta energy: -109.503
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: 4
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -1209.010884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.010884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.364595 (E_RNA)
where:
Base-Base interactions energy: -884.680
where: short stacking energy: -365.347
Base-Backbone interact. energy: -0.945
local terms energy: -323.740085
where:
bonds (distance) C4'-P energy: -55.000
bonds (distance) P-C4' energy: -51.624
flat angles C4'-P-C4' energy: -63.452
flat angles P-C4'-P energy: -53.673
tors. eta vs tors. theta energy: -99.992
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: 4, replica: 2
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -1192.299554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.299554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.966353 (E_RNA)
where:
Base-Base interactions energy: -863.545
where: short stacking energy: -360.548
Base-Backbone interact. energy: -0.751
local terms energy: -328.669778
where:
bonds (distance) C4'-P energy: -50.980
bonds (distance) P-C4' energy: -55.550
flat angles C4'-P-C4' energy: -68.568
flat angles P-C4'-P energy: -46.947
tors. eta vs tors. theta energy: -106.625
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: 3
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -1145.242611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.242611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.530421 (E_RNA)
where:
Base-Base interactions energy: -832.709
where: short stacking energy: -346.215
Base-Backbone interact. energy: 0.032
local terms energy: -316.854251
where:
bonds (distance) C4'-P energy: -48.773
bonds (distance) P-C4' energy: -55.331
flat angles C4'-P-C4' energy: -64.772
flat angles P-C4'-P energy: -45.583
tors. eta vs tors. theta energy: -102.396
Dist. restrs. and SS energy: 4.288 (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: 283
Temperature: 1.150000
Total energy: -1080.320446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.320446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.756721 (E_RNA)
where:
Base-Base interactions energy: -761.397
where: short stacking energy: -322.828
Base-Backbone interact. energy: 0.655
local terms energy: -329.015129
where:
bonds (distance) C4'-P energy: -55.273
bonds (distance) P-C4' energy: -69.643
flat angles C4'-P-C4' energy: -64.536
flat angles P-C4'-P energy: -43.081
tors. eta vs tors. theta energy: -96.483
Dist. restrs. and SS energy: 9.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -1082.851757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.851757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.659684 (E_RNA)
where:
Base-Base interactions energy: -789.994
where: short stacking energy: -326.418
Base-Backbone interact. energy: 0.498
local terms energy: -297.164279
where:
bonds (distance) C4'-P energy: -50.214
bonds (distance) P-C4' energy: -49.730
flat angles C4'-P-C4' energy: -65.195
flat angles P-C4'-P energy: -42.092
tors. eta vs tors. theta energy: -89.933
Dist. restrs. and SS energy: 3.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -1026.136133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.136133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.160298 (E_RNA)
where:
Base-Base interactions energy: -741.412
where: short stacking energy: -313.057
Base-Backbone interact. energy: 0.972
local terms energy: -288.719644
where:
bonds (distance) C4'-P energy: -56.872
bonds (distance) P-C4' energy: -53.476
flat angles C4'-P-C4' energy: -63.029
flat angles P-C4'-P energy: -30.247
tors. eta vs tors. theta energy: -85.096
Dist. restrs. and SS energy: 3.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -1015.664259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.664259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.470939 (E_RNA)
where:
Base-Base interactions energy: -725.276
where: short stacking energy: -311.227
Base-Backbone interact. energy: -1.226
local terms energy: -295.969329
where:
bonds (distance) C4'-P energy: -51.294
bonds (distance) P-C4' energy: -53.151
flat angles C4'-P-C4' energy: -63.162
flat angles P-C4'-P energy: -35.505
tors. eta vs tors. theta energy: -92.857
Dist. restrs. and SS energy: 6.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -996.850011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.850011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.768376 (E_RNA)
where:
Base-Base interactions energy: -740.723
where: short stacking energy: -312.558
Base-Backbone interact. energy: 0.580
local terms energy: -262.625769
where:
bonds (distance) C4'-P energy: -49.279
bonds (distance) P-C4' energy: -30.173
flat angles C4'-P-C4' energy: -61.867
flat angles P-C4'-P energy: -39.388
tors. eta vs tors. theta energy: -81.920
Dist. restrs. and SS energy: 5.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -1251.753927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.753927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.554997 (E_RNA)
where:
Base-Base interactions energy: -891.426
where: short stacking energy: -384.927
Base-Backbone interact. energy: -0.763
local terms energy: -360.365349
where:
bonds (distance) C4'-P energy: -62.075
bonds (distance) P-C4' energy: -64.782
flat angles C4'-P-C4' energy: -74.776
flat angles P-C4'-P energy: -49.043
tors. eta vs tors. theta energy: -109.689
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: 6
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1237.355598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.355598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.992478 (E_RNA)
where:
Base-Base interactions energy: -890.047
where: short stacking energy: -375.135
Base-Backbone interact. energy: -1.388
local terms energy: -346.557181
where:
bonds (distance) C4'-P energy: -48.181
bonds (distance) P-C4' energy: -70.017
flat angles C4'-P-C4' energy: -72.157
flat angles P-C4'-P energy: -50.357
tors. eta vs tors. theta energy: -105.845
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: 3, replica: 2
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -1202.531490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.531490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.269651 (E_RNA)
where:
Base-Base interactions energy: -856.957
where: short stacking energy: -351.423
Base-Backbone interact. energy: -0.881
local terms energy: -345.431606
where:
bonds (distance) C4'-P energy: -56.877
bonds (distance) P-C4' energy: -59.846
flat angles C4'-P-C4' energy: -78.643
flat angles P-C4'-P energy: -48.696
tors. eta vs tors. theta energy: -101.369
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: 4
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -1230.395493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.395493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.157535 (E_RNA)
where:
Base-Base interactions energy: -882.016
where: short stacking energy: -358.343
Base-Backbone interact. energy: -0.735
local terms energy: -348.406814
where:
bonds (distance) C4'-P energy: -63.706
bonds (distance) P-C4' energy: -61.362
flat angles C4'-P-C4' energy: -68.766
flat angles P-C4'-P energy: -49.461
tors. eta vs tors. theta energy: -105.112
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -1130.522422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.522422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.754267 (E_RNA)
where:
Base-Base interactions energy: -813.218
where: short stacking energy: -341.313
Base-Backbone interact. energy: -0.391
local terms energy: -322.144821
where:
bonds (distance) C4'-P energy: -52.669
bonds (distance) P-C4' energy: -55.099
flat angles C4'-P-C4' energy: -69.545
flat angles P-C4'-P energy: -43.029
tors. eta vs tors. theta energy: -101.802
Dist. restrs. and SS energy: 5.232 (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: 5
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -1098.572940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.572940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.317124 (E_RNA)
where:
Base-Base interactions energy: -801.157
where: short stacking energy: -337.453
Base-Backbone interact. energy: -0.753
local terms energy: -300.407458
where:
bonds (distance) C4'-P energy: -57.289
bonds (distance) P-C4' energy: -48.590
flat angles C4'-P-C4' energy: -58.228
flat angles P-C4'-P energy: -43.616
tors. eta vs tors. theta energy: -92.685
Dist. restrs. and SS energy: 3.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -1095.910985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.910985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.346048 (E_RNA)
where:
Base-Base interactions energy: -790.695
where: short stacking energy: -323.794
Base-Backbone interact. energy: 5.895
local terms energy: -313.545181
where:
bonds (distance) C4'-P energy: -49.232
bonds (distance) P-C4' energy: -53.420
flat angles C4'-P-C4' energy: -67.060
flat angles P-C4'-P energy: -45.343
tors. eta vs tors. theta energy: -98.490
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: 8, replica: 1
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -1048.167270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.167270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.292480 (E_RNA)
where:
Base-Base interactions energy: -748.725
where: short stacking energy: -298.512
Base-Backbone interact. energy: -1.209
local terms energy: -301.358540
where:
bonds (distance) C4'-P energy: -43.120
bonds (distance) P-C4' energy: -61.178
flat angles C4'-P-C4' energy: -64.111
flat angles P-C4'-P energy: -41.580
tors. eta vs tors. theta energy: -91.370
Dist. restrs. and SS energy: 3.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -1035.920884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.920884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.441360 (E_RNA)
where:
Base-Base interactions energy: -755.319
where: short stacking energy: -298.271
Base-Backbone interact. energy: 0.729
local terms energy: -282.851171
where:
bonds (distance) C4'-P energy: -52.642
bonds (distance) P-C4' energy: -40.626
flat angles C4'-P-C4' energy: -58.505
flat angles P-C4'-P energy: -49.507
tors. eta vs tors. theta energy: -81.571
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: 10, replica: 9
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -999.763932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.763932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.178003 (E_RNA)
where:
Base-Base interactions energy: -746.395
where: short stacking energy: -308.365
Base-Backbone interact. energy: 9.142
local terms energy: -263.925758
where:
bonds (distance) C4'-P energy: -44.750
bonds (distance) P-C4' energy: -41.915
flat angles C4'-P-C4' energy: -56.053
flat angles P-C4'-P energy: -35.657
tors. eta vs tors. theta energy: -85.551
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: 1, replica: 7
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -1262.681008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.681008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.750447 (E_RNA)
where:
Base-Base interactions energy: -896.003
where: short stacking energy: -386.380
Base-Backbone interact. energy: 0.767
local terms energy: -368.515318
where:
bonds (distance) C4'-P energy: -65.885
bonds (distance) P-C4' energy: -57.591
flat angles C4'-P-C4' energy: -75.822
flat angles P-C4'-P energy: -54.509
tors. eta vs tors. theta energy: -114.709
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: 2, replica: 2
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1236.506248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.506248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.624063 (E_RNA)
where:
Base-Base interactions energy: -886.988
where: short stacking energy: -381.938
Base-Backbone interact. energy: -0.878
local terms energy: -350.758166
where:
bonds (distance) C4'-P energy: -62.858
bonds (distance) P-C4' energy: -62.705
flat angles C4'-P-C4' energy: -67.130
flat angles P-C4'-P energy: -50.032
tors. eta vs tors. theta energy: -108.033
Dist. restrs. and SS energy: 2.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -1215.712691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.712691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.235779 (E_RNA)
where:
Base-Base interactions energy: -874.112
where: short stacking energy: -374.069
Base-Backbone interact. energy: -0.210
local terms energy: -341.913453
where:
bonds (distance) C4'-P energy: -62.835
bonds (distance) P-C4' energy: -55.021
flat angles C4'-P-C4' energy: -69.281
flat angles P-C4'-P energy: -45.735
tors. eta vs tors. theta energy: -109.041
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: 4
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -1212.791887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.791887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.443248 (E_RNA)
where:
Base-Base interactions energy: -870.770
where: short stacking energy: -370.946
Base-Backbone interact. energy: -0.026
local terms energy: -342.646674
where:
bonds (distance) C4'-P energy: -46.928
bonds (distance) P-C4' energy: -61.705
flat angles C4'-P-C4' energy: -70.223
flat angles P-C4'-P energy: -50.462
tors. eta vs tors. theta energy: -113.329
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: 5, replica: 3
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -1142.496434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.496434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.149567 (E_RNA)
where:
Base-Base interactions energy: -824.067
where: short stacking energy: -358.403
Base-Backbone interact. energy: -2.134
local terms energy: -321.948110
where:
bonds (distance) C4'-P energy: -53.591
bonds (distance) P-C4' energy: -60.026
flat angles C4'-P-C4' energy: -62.065
flat angles P-C4'-P energy: -44.958
tors. eta vs tors. theta energy: -101.308
Dist. restrs. and SS energy: 5.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -1109.627957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.627957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.041158 (E_RNA)
where:
Base-Base interactions energy: -797.354
where: short stacking energy: -324.859
Base-Backbone interact. energy: -1.929
local terms energy: -310.758105
where:
bonds (distance) C4'-P energy: -60.102
bonds (distance) P-C4' energy: -50.557
flat angles C4'-P-C4' energy: -64.957
flat angles P-C4'-P energy: -44.250
tors. eta vs tors. theta energy: -90.892
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -1069.605099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.605099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.730146 (E_RNA)
where:
Base-Base interactions energy: -772.202
where: short stacking energy: -315.896
Base-Backbone interact. energy: 7.417
local terms energy: -310.944779
where:
bonds (distance) C4'-P energy: -40.786
bonds (distance) P-C4' energy: -60.374
flat angles C4'-P-C4' energy: -63.673
flat angles P-C4'-P energy: -50.095
tors. eta vs tors. theta energy: -96.017
Dist. restrs. and SS energy: 6.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -1030.694538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.694538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.424599 (E_RNA)
where:
Base-Base interactions energy: -753.819
where: short stacking energy: -316.061
Base-Backbone interact. energy: -2.263
local terms energy: -277.341989
where:
bonds (distance) C4'-P energy: -42.230
bonds (distance) P-C4' energy: -45.745
flat angles C4'-P-C4' energy: -66.114
flat angles P-C4'-P energy: -38.280
tors. eta vs tors. theta energy: -84.973
Dist. restrs. and SS energy: 2.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -1048.864560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.864560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.278198 (E_RNA)
where:
Base-Base interactions energy: -773.452
where: short stacking energy: -316.203
Base-Backbone interact. energy: -1.526
local terms energy: -275.300358
where:
bonds (distance) C4'-P energy: -54.517
bonds (distance) P-C4' energy: -38.529
flat angles C4'-P-C4' energy: -56.579
flat angles P-C4'-P energy: -33.762
tors. eta vs tors. theta energy: -91.914
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: 10, replica: 9
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -1044.266244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.266244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.039822 (E_RNA)
where:
Base-Base interactions energy: -782.538
where: short stacking energy: -309.128
Base-Backbone interact. energy: -0.615
local terms energy: -261.887535
where:
bonds (distance) C4'-P energy: -28.547
bonds (distance) P-C4' energy: -43.138
flat angles C4'-P-C4' energy: -67.219
flat angles P-C4'-P energy: -35.708
tors. eta vs tors. theta energy: -87.275
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: 1, replica: 7
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1252.399726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.399726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.985496 (E_RNA)
where:
Base-Base interactions energy: -881.133
where: short stacking energy: -369.622
Base-Backbone interact. energy: -0.131
local terms energy: -371.721779
where:
bonds (distance) C4'-P energy: -63.754
bonds (distance) P-C4' energy: -67.548
flat angles C4'-P-C4' energy: -75.065
flat angles P-C4'-P energy: -52.357
tors. eta vs tors. theta energy: -112.998
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: 2, replica: 2
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -1229.716786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.716786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.228092 (E_RNA)
where:
Base-Base interactions energy: -874.906
where: short stacking energy: -375.996
Base-Backbone interact. energy: -0.663
local terms energy: -355.658696
where:
bonds (distance) C4'-P energy: -63.277
bonds (distance) P-C4' energy: -58.765
flat angles C4'-P-C4' energy: -72.354
flat angles P-C4'-P energy: -48.104
tors. eta vs tors. theta energy: -113.157
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -1205.045510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.045510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.401440 (E_RNA)
where:
Base-Base interactions energy: -855.511
where: short stacking energy: -366.672
Base-Backbone interact. energy: -0.046
local terms energy: -349.844041
where:
bonds (distance) C4'-P energy: -59.996
bonds (distance) P-C4' energy: -69.704
flat angles C4'-P-C4' energy: -66.697
flat angles P-C4'-P energy: -48.189
tors. eta vs tors. theta energy: -105.258
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -1207.363866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.363866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.194983 (E_RNA)
where:
Base-Base interactions energy: -853.989
where: short stacking energy: -365.477
Base-Backbone interact. energy: -1.521
local terms energy: -352.684922
where:
bonds (distance) C4'-P energy: -67.926
bonds (distance) P-C4' energy: -64.842
flat angles C4'-P-C4' energy: -68.966
flat angles P-C4'-P energy: -45.585
tors. eta vs tors. theta energy: -105.365
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: 10
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -1133.224410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.224410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.076784 (E_RNA)
where:
Base-Base interactions energy: -808.000
where: short stacking energy: -338.529
Base-Backbone interact. energy: -0.180
local terms energy: -327.896751
where:
bonds (distance) C4'-P energy: -51.582
bonds (distance) P-C4' energy: -55.060
flat angles C4'-P-C4' energy: -73.365
flat angles P-C4'-P energy: -52.455
tors. eta vs tors. theta energy: -95.434
Dist. restrs. and SS energy: 2.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -1144.596976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.596976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.336020 (E_RNA)
where:
Base-Base interactions energy: -835.569
where: short stacking energy: -349.236
Base-Backbone interact. energy: 2.493
local terms energy: -315.260429
where:
bonds (distance) C4'-P energy: -45.680
bonds (distance) P-C4' energy: -54.383
flat angles C4'-P-C4' energy: -69.139
flat angles P-C4'-P energy: -44.171
tors. eta vs tors. theta energy: -101.887
Dist. restrs. and SS energy: 3.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -1067.693014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.693014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.690518 (E_RNA)
where:
Base-Base interactions energy: -762.126
where: short stacking energy: -321.340
Base-Backbone interact. energy: -0.340
local terms energy: -311.224271
where:
bonds (distance) C4'-P energy: -51.562
bonds (distance) P-C4' energy: -55.283
flat angles C4'-P-C4' energy: -66.717
flat angles P-C4'-P energy: -44.076
tors. eta vs tors. theta energy: -93.587
Dist. restrs. and SS energy: 5.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -1058.259289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.259289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.181608 (E_RNA)
where:
Base-Base interactions energy: -758.903
where: short stacking energy: -303.278
Base-Backbone interact. energy: -2.340
local terms energy: -297.938345
where:
bonds (distance) C4'-P energy: -56.277
bonds (distance) P-C4' energy: -47.488
flat angles C4'-P-C4' energy: -62.145
flat angles P-C4'-P energy: -43.138
tors. eta vs tors. theta energy: -88.890
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: 9, replica: 8
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -1062.335892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.335892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.504320 (E_RNA)
where:
Base-Base interactions energy: -765.295
where: short stacking energy: -310.315
Base-Backbone interact. energy: -0.163
local terms energy: -299.046228
where:
bonds (distance) C4'-P energy: -52.209
bonds (distance) P-C4' energy: -57.612
flat angles C4'-P-C4' energy: -53.914
flat angles P-C4'-P energy: -46.489
tors. eta vs tors. theta energy: -88.821
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -1031.322352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.322352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.152723 (E_RNA)
where:
Base-Base interactions energy: -758.022
where: short stacking energy: -304.414
Base-Backbone interact. energy: -0.244
local terms energy: -274.887411
where:
bonds (distance) C4'-P energy: -47.520
bonds (distance) P-C4' energy: -53.104
flat angles C4'-P-C4' energy: -57.714
flat angles P-C4'-P energy: -35.445
tors. eta vs tors. theta energy: -81.104
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1258.518991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.518991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.954657 (E_RNA)
where:
Base-Base interactions energy: -899.834
where: short stacking energy: -383.527
Base-Backbone interact. energy: -0.651
local terms energy: -358.470013
where:
bonds (distance) C4'-P energy: -64.187
bonds (distance) P-C4' energy: -60.281
flat angles C4'-P-C4' energy: -75.599
flat angles P-C4'-P energy: -48.625
tors. eta vs tors. theta energy: -109.779
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: 2
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -1240.445197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.445197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.174050 (E_RNA)
where:
Base-Base interactions energy: -893.929
where: short stacking energy: -379.132
Base-Backbone interact. energy: -0.254
local terms energy: -346.991113
where:
bonds (distance) C4'-P energy: -53.044
bonds (distance) P-C4' energy: -55.788
flat angles C4'-P-C4' energy: -74.084
flat angles P-C4'-P energy: -52.853
tors. eta vs tors. theta energy: -111.222
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: 3, replica: 6
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -1232.337010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.337010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.793900 (E_RNA)
where:
Base-Base interactions energy: -881.277
where: short stacking energy: -391.917
Base-Backbone interact. energy: -0.928
local terms energy: -350.589139
where:
bonds (distance) C4'-P energy: -55.276
bonds (distance) P-C4' energy: -55.429
flat angles C4'-P-C4' energy: -70.285
flat angles P-C4'-P energy: -53.627
tors. eta vs tors. theta energy: -115.972
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: 4
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -1202.346003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.346003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.516190 (E_RNA)
where:
Base-Base interactions energy: -848.813
where: short stacking energy: -359.284
Base-Backbone interact. energy: -0.115
local terms energy: -354.587727
where:
bonds (distance) C4'-P energy: -66.401
bonds (distance) P-C4' energy: -63.399
flat angles C4'-P-C4' energy: -68.659
flat angles P-C4'-P energy: -52.592
tors. eta vs tors. theta energy: -103.537
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -1136.141935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.141935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.066234 (E_RNA)
where:
Base-Base interactions energy: -799.244
where: short stacking energy: -340.098
Base-Backbone interact. energy: -1.627
local terms energy: -337.194804
where:
bonds (distance) C4'-P energy: -59.905
bonds (distance) P-C4' energy: -60.989
flat angles C4'-P-C4' energy: -66.053
flat angles P-C4'-P energy: -48.564
tors. eta vs tors. theta energy: -101.684
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -1140.914081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.914081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.779317 (E_RNA)
where:
Base-Base interactions energy: -831.268
where: short stacking energy: -348.086
Base-Backbone interact. energy: -0.602
local terms energy: -310.909477
where:
bonds (distance) C4'-P energy: -53.522
bonds (distance) P-C4' energy: -46.720
flat angles C4'-P-C4' energy: -69.315
flat angles P-C4'-P energy: -42.190
tors. eta vs tors. theta energy: -99.163
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -1057.456812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.456812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.194368 (E_RNA)
where:
Base-Base interactions energy: -770.071
where: short stacking energy: -312.466
Base-Backbone interact. energy: 2.054
local terms energy: -290.176989
where:
bonds (distance) C4'-P energy: -48.548
bonds (distance) P-C4' energy: -50.845
flat angles C4'-P-C4' energy: -68.723
flat angles P-C4'-P energy: -34.719
tors. eta vs tors. theta energy: -87.342
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: 8
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -1063.818781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.818781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.441365 (E_RNA)
where:
Base-Base interactions energy: -781.842
where: short stacking energy: -331.190
Base-Backbone interact. energy: -0.857
local terms energy: -284.741863
where:
bonds (distance) C4'-P energy: -43.986
bonds (distance) P-C4' energy: -41.046
flat angles C4'-P-C4' energy: -65.771
flat angles P-C4'-P energy: -42.255
tors. eta vs tors. theta energy: -91.683
Dist. restrs. and SS energy: 3.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -1037.567746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.567746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.929385 (E_RNA)
where:
Base-Base interactions energy: -758.966
where: short stacking energy: -308.617
Base-Backbone interact. energy: -0.601
local terms energy: -279.362169
where:
bonds (distance) C4'-P energy: -51.426
bonds (distance) P-C4' energy: -44.904
flat angles C4'-P-C4' energy: -53.611
flat angles P-C4'-P energy: -39.304
tors. eta vs tors. theta energy: -90.117
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: 9
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -1017.831325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.831325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.331517 (E_RNA)
where:
Base-Base interactions energy: -727.073
where: short stacking energy: -306.703
Base-Backbone interact. energy: -2.527
local terms energy: -291.730875
where:
bonds (distance) C4'-P energy: -49.529
bonds (distance) P-C4' energy: -58.566
flat angles C4'-P-C4' energy: -60.359
flat angles P-C4'-P energy: -40.991
tors. eta vs tors. theta energy: -82.285
Dist. restrs. and SS energy: 3.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1269.554152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.554152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.344342 (E_RNA)
where:
Base-Base interactions energy: -898.774
where: short stacking energy: -385.661
Base-Backbone interact. energy: -1.183
local terms energy: -370.387687
where:
bonds (distance) C4'-P energy: -65.724
bonds (distance) P-C4' energy: -60.798
flat angles C4'-P-C4' energy: -71.228
flat angles P-C4'-P energy: -54.764
tors. eta vs tors. theta energy: -117.874
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: 2, replica: 2
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1226.116372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.116372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.008954 (E_RNA)
where:
Base-Base interactions energy: -877.971
where: short stacking energy: -361.881
Base-Backbone interact. energy: -0.595
local terms energy: -348.442394
where:
bonds (distance) C4'-P energy: -57.559
bonds (distance) P-C4' energy: -64.257
flat angles C4'-P-C4' energy: -75.352
flat angles P-C4'-P energy: -45.423
tors. eta vs tors. theta energy: -105.851
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: 3, replica: 6
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -1234.133986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.133986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.643757 (E_RNA)
where:
Base-Base interactions energy: -892.798
where: short stacking energy: -375.516
Base-Backbone interact. energy: -1.177
local terms energy: -340.668280
where:
bonds (distance) C4'-P energy: -52.550
bonds (distance) P-C4' energy: -60.148
flat angles C4'-P-C4' energy: -70.030
flat angles P-C4'-P energy: -50.554
tors. eta vs tors. theta energy: -107.386
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: 4, replica: 4
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -1199.189947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.189947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.468980 (E_RNA)
where:
Base-Base interactions energy: -859.488
where: short stacking energy: -362.778
Base-Backbone interact. energy: -2.521
local terms energy: -337.460137
where:
bonds (distance) C4'-P energy: -61.034
bonds (distance) P-C4' energy: -50.498
flat angles C4'-P-C4' energy: -71.190
flat angles P-C4'-P energy: -48.337
tors. eta vs tors. theta energy: -106.401
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: 5, replica: 3
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -1174.568416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.568416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.085959 (E_RNA)
where:
Base-Base interactions energy: -857.826
where: short stacking energy: -349.576
Base-Backbone interact. energy: -0.423
local terms energy: -316.836174
where:
bonds (distance) C4'-P energy: -53.565
bonds (distance) P-C4' energy: -49.266
flat angles C4'-P-C4' energy: -65.203
flat angles P-C4'-P energy: -48.232
tors. eta vs tors. theta energy: -100.569
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: 6, replica: 10
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -1110.099139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.099139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.314212 (E_RNA)
where:
Base-Base interactions energy: -809.327
where: short stacking energy: -349.324
Base-Backbone interact. energy: 0.722
local terms energy: -304.709259
where:
bonds (distance) C4'-P energy: -49.282
bonds (distance) P-C4' energy: -44.663
flat angles C4'-P-C4' energy: -73.010
flat angles P-C4'-P energy: -37.325
tors. eta vs tors. theta energy: -100.429
Dist. restrs. and SS energy: 3.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -1048.897193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.897193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.734269 (E_RNA)
where:
Base-Base interactions energy: -762.272
where: short stacking energy: -297.159
Base-Backbone interact. energy: -0.024
local terms energy: -287.437659
where:
bonds (distance) C4'-P energy: -43.442
bonds (distance) P-C4' energy: -51.574
flat angles C4'-P-C4' energy: -64.622
flat angles P-C4'-P energy: -39.639
tors. eta vs tors. theta energy: -88.160
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: 8
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -1054.425650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.425650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.030524 (E_RNA)
where:
Base-Base interactions energy: -758.859
where: short stacking energy: -309.678
Base-Backbone interact. energy: -1.742
local terms energy: -296.429147
where:
bonds (distance) C4'-P energy: -47.188
bonds (distance) P-C4' energy: -57.819
flat angles C4'-P-C4' energy: -56.370
flat angles P-C4'-P energy: -43.088
tors. eta vs tors. theta energy: -91.965
Dist. restrs. and SS energy: 2.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -1020.103829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.103829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.679349 (E_RNA)
where:
Base-Base interactions energy: -730.005
where: short stacking energy: -301.612
Base-Backbone interact. energy: -1.260
local terms energy: -291.414082
where:
bonds (distance) C4'-P energy: -50.833
bonds (distance) P-C4' energy: -53.051
flat angles C4'-P-C4' energy: -64.466
flat angles P-C4'-P energy: -33.836
tors. eta vs tors. theta energy: -89.228
Dist. restrs. and SS energy: 2.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -979.952933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.952933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.028783 (E_RNA)
where:
Base-Base interactions energy: -731.171
where: short stacking energy: -309.392
Base-Backbone interact. energy: -0.559
local terms energy: -250.299289
where:
bonds (distance) C4'-P energy: -50.723
bonds (distance) P-C4' energy: -25.855
flat angles C4'-P-C4' energy: -62.589
flat angles P-C4'-P energy: -33.012
tors. eta vs tors. theta energy: -78.120
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1244.946476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.946476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.620993 (E_RNA)
where:
Base-Base interactions energy: -896.347
where: short stacking energy: -386.531
Base-Backbone interact. energy: -1.017
local terms energy: -348.256496
where:
bonds (distance) C4'-P energy: -62.119
bonds (distance) P-C4' energy: -55.096
flat angles C4'-P-C4' energy: -67.692
flat angles P-C4'-P energy: -48.055
tors. eta vs tors. theta energy: -115.294
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: 289
Temperature: 0.950000
Total energy: -1236.343763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.343763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.166758 (E_RNA)
where:
Base-Base interactions energy: -881.796
where: short stacking energy: -373.966
Base-Backbone interact. energy: -1.698
local terms energy: -353.672211
where:
bonds (distance) C4'-P energy: -58.059
bonds (distance) P-C4' energy: -59.838
flat angles C4'-P-C4' energy: -74.824
flat angles P-C4'-P energy: -52.068
tors. eta vs tors. theta energy: -108.884
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: 3, replica: 6
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -1223.099013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.099013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.617255 (E_RNA)
where:
Base-Base interactions energy: -891.350
where: short stacking energy: -379.798
Base-Backbone interact. energy: -3.935
local terms energy: -328.332072
where:
bonds (distance) C4'-P energy: -55.563
bonds (distance) P-C4' energy: -54.526
flat angles C4'-P-C4' energy: -65.319
flat angles P-C4'-P energy: -39.897
tors. eta vs tors. theta energy: -113.028
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -1191.001829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.001829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.749636 (E_RNA)
where:
Base-Base interactions energy: -865.438
where: short stacking energy: -361.436
Base-Backbone interact. energy: -0.426
local terms energy: -325.886035
where:
bonds (distance) C4'-P energy: -57.053
bonds (distance) P-C4' energy: -58.704
flat angles C4'-P-C4' energy: -61.978
flat angles P-C4'-P energy: -46.868
tors. eta vs tors. theta energy: -101.283
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -1183.496306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.496306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.879594 (E_RNA)
where:
Base-Base interactions energy: -850.127
where: short stacking energy: -344.661
Base-Backbone interact. energy: -0.568
local terms energy: -334.184324
where:
bonds (distance) C4'-P energy: -60.244
bonds (distance) P-C4' energy: -62.449
flat angles C4'-P-C4' energy: -70.030
flat angles P-C4'-P energy: -39.718
tors. eta vs tors. theta energy: -101.743
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: 289
Temperature: 1.150000
Total energy: -1118.163307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.163307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.338432 (E_RNA)
where:
Base-Base interactions energy: -796.198
where: short stacking energy: -335.235
Base-Backbone interact. energy: -3.950
local terms energy: -321.190539
where:
bonds (distance) C4'-P energy: -59.582
bonds (distance) P-C4' energy: -61.487
flat angles C4'-P-C4' energy: -63.397
flat angles P-C4'-P energy: -44.522
tors. eta vs tors. theta energy: -92.202
Dist. restrs. and SS energy: 3.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -1065.694479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.694479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.943705 (E_RNA)
where:
Base-Base interactions energy: -760.247
where: short stacking energy: -319.806
Base-Backbone interact. energy: -0.148
local terms energy: -311.547898
where:
bonds (distance) C4'-P energy: -57.726
bonds (distance) P-C4' energy: -61.368
flat angles C4'-P-C4' energy: -61.654
flat angles P-C4'-P energy: -38.742
tors. eta vs tors. theta energy: -92.059
Dist. restrs. and SS energy: 6.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -1077.180125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.180125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.470363 (E_RNA)
where:
Base-Base interactions energy: -772.427
where: short stacking energy: -325.158
Base-Backbone interact. energy: -0.548
local terms energy: -306.494655
where:
bonds (distance) C4'-P energy: -52.073
bonds (distance) P-C4' energy: -61.467
flat angles C4'-P-C4' energy: -58.054
flat angles P-C4'-P energy: -46.333
tors. eta vs tors. theta energy: -88.568
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -1036.889344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.889344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.133341 (E_RNA)
where:
Base-Base interactions energy: -736.490
where: short stacking energy: -312.384
Base-Backbone interact. energy: -0.619
local terms energy: -302.024597
where:
bonds (distance) C4'-P energy: -56.195
bonds (distance) P-C4' energy: -51.556
flat angles C4'-P-C4' energy: -73.343
flat angles P-C4'-P energy: -35.035
tors. eta vs tors. theta energy: -85.895
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -974.479212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.479212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.868913 (E_RNA)
where:
Base-Base interactions energy: -702.865
where: short stacking energy: -281.364
Base-Backbone interact. energy: 0.861
local terms energy: -279.864887
where:
bonds (distance) C4'-P energy: -43.649
bonds (distance) P-C4' energy: -51.629
flat angles C4'-P-C4' energy: -62.597
flat angles P-C4'-P energy: -34.638
tors. eta vs tors. theta energy: -87.352
Dist. restrs. and SS energy: 7.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1249.439104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.439104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.884534 (E_RNA)
where:
Base-Base interactions energy: -893.921
where: short stacking energy: -391.370
Base-Backbone interact. energy: -0.009
local terms energy: -355.954899
where:
bonds (distance) C4'-P energy: -58.149
bonds (distance) P-C4' energy: -63.109
flat angles C4'-P-C4' energy: -75.022
flat angles P-C4'-P energy: -44.812
tors. eta vs tors. theta energy: -114.863
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: 7
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -1245.342701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.342701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.156261 (E_RNA)
where:
Base-Base interactions energy: -899.384
where: short stacking energy: -389.910
Base-Backbone interact. energy: -0.297
local terms energy: -346.474986
where:
bonds (distance) C4'-P energy: -54.689
bonds (distance) P-C4' energy: -65.934
flat angles C4'-P-C4' energy: -68.539
flat angles P-C4'-P energy: -43.195
tors. eta vs tors. theta energy: -114.118
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: 3, replica: 4
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -1211.154708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.154708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.966517 (E_RNA)
where:
Base-Base interactions energy: -869.158
where: short stacking energy: -360.610
Base-Backbone interact. energy: -0.448
local terms energy: -342.360996
where:
bonds (distance) C4'-P energy: -62.821
bonds (distance) P-C4' energy: -49.760
flat angles C4'-P-C4' energy: -73.780
flat angles P-C4'-P energy: -53.595
tors. eta vs tors. theta energy: -102.405
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -1188.977499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.977499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.214337 (E_RNA)
where:
Base-Base interactions energy: -855.818
where: short stacking energy: -371.879
Base-Backbone interact. energy: -0.431
local terms energy: -333.964744
where:
bonds (distance) C4'-P energy: -60.095
bonds (distance) P-C4' energy: -49.732
flat angles C4'-P-C4' energy: -65.103
flat angles P-C4'-P energy: -49.088
tors. eta vs tors. theta energy: -109.948
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: 5, replica: 3
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -1184.062939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.062939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.701171 (E_RNA)
where:
Base-Base interactions energy: -867.235
where: short stacking energy: -354.588
Base-Backbone interact. energy: -1.094
local terms energy: -317.371535
where:
bonds (distance) C4'-P energy: -54.637
bonds (distance) P-C4' energy: -51.007
flat angles C4'-P-C4' energy: -64.709
flat angles P-C4'-P energy: -44.974
tors. eta vs tors. theta energy: -102.045
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: 6, replica: 10
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -1099.916445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.916445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.646195 (E_RNA)
where:
Base-Base interactions energy: -790.850
where: short stacking energy: -331.026
Base-Backbone interact. energy: 2.685
local terms energy: -312.481409
where:
bonds (distance) C4'-P energy: -46.175
bonds (distance) P-C4' energy: -52.498
flat angles C4'-P-C4' energy: -71.668
flat angles P-C4'-P energy: -44.192
tors. eta vs tors. theta energy: -97.949
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: 8
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -1107.442905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.442905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.482558 (E_RNA)
where:
Base-Base interactions energy: -803.047
where: short stacking energy: -334.936
Base-Backbone interact. energy: 0.372
local terms energy: -305.808333
where:
bonds (distance) C4'-P energy: -44.435
bonds (distance) P-C4' energy: -54.725
flat angles C4'-P-C4' energy: -68.438
flat angles P-C4'-P energy: -43.228
tors. eta vs tors. theta energy: -94.983
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: 8, replica: 1
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -1055.479662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.479662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.208062 (E_RNA)
where:
Base-Base interactions energy: -755.146
where: short stacking energy: -311.386
Base-Backbone interact. energy: -0.328
local terms energy: -301.733715
where:
bonds (distance) C4'-P energy: -46.694
bonds (distance) P-C4' energy: -49.536
flat angles C4'-P-C4' energy: -66.013
flat angles P-C4'-P energy: -47.819
tors. eta vs tors. theta energy: -91.672
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -1029.109061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.109061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.542694 (E_RNA)
where:
Base-Base interactions energy: -755.044
where: short stacking energy: -306.021
Base-Backbone interact. energy: 0.252
local terms energy: -276.750216
where:
bonds (distance) C4'-P energy: -39.920
bonds (distance) P-C4' energy: -47.503
flat angles C4'-P-C4' energy: -61.361
flat angles P-C4'-P energy: -38.435
tors. eta vs tors. theta energy: -89.531
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: 10, replica: 9
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -1015.615653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.615653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.044295 (E_RNA)
where:
Base-Base interactions energy: -749.746
where: short stacking energy: -301.086
Base-Backbone interact. energy: -0.432
local terms energy: -275.866275
where:
bonds (distance) C4'-P energy: -57.303
bonds (distance) P-C4' energy: -49.096
flat angles C4'-P-C4' energy: -54.066
flat angles P-C4'-P energy: -30.203
tors. eta vs tors. theta energy: -85.198
Dist. restrs. and SS energy: 10.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1255.220401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.220401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.876465 (E_RNA)
where:
Base-Base interactions energy: -896.295
where: short stacking energy: -386.868
Base-Backbone interact. energy: -2.373
local terms energy: -357.208443
where:
bonds (distance) C4'-P energy: -57.642
bonds (distance) P-C4' energy: -64.695
flat angles C4'-P-C4' energy: -69.889
flat angles P-C4'-P energy: -52.049
tors. eta vs tors. theta energy: -112.933
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: 4
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1227.001138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.001138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.717432 (E_RNA)
where:
Base-Base interactions energy: -889.935
where: short stacking energy: -371.705
Base-Backbone interact. energy: -1.241
local terms energy: -336.540929
where:
bonds (distance) C4'-P energy: -49.516
bonds (distance) P-C4' energy: -54.341
flat angles C4'-P-C4' energy: -72.411
flat angles P-C4'-P energy: -54.857
tors. eta vs tors. theta energy: -105.416
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: 3, replica: 7
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -1224.187079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.187079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.617387 (E_RNA)
where:
Base-Base interactions energy: -869.390
where: short stacking energy: -381.783
Base-Backbone interact. energy: -0.376
local terms energy: -354.851290
where:
bonds (distance) C4'-P energy: -60.850
bonds (distance) P-C4' energy: -58.343
flat angles C4'-P-C4' energy: -71.731
flat angles P-C4'-P energy: -52.536
tors. eta vs tors. theta energy: -111.391
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: 291
Temperature: 1.050000
Total energy: -1195.947778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.947778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.797011 (E_RNA)
where:
Base-Base interactions energy: -870.009
where: short stacking energy: -370.283
Base-Backbone interact. energy: -0.695
local terms energy: -328.092946
where:
bonds (distance) C4'-P energy: -55.789
bonds (distance) P-C4' energy: -45.953
flat angles C4'-P-C4' energy: -71.764
flat angles P-C4'-P energy: -44.110
tors. eta vs tors. theta energy: -110.476
Dist. restrs. and SS energy: 2.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -1184.251403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.251403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.013514 (E_RNA)
where:
Base-Base interactions energy: -866.604
where: short stacking energy: -351.714
Base-Backbone interact. energy: -0.320
local terms energy: -320.090043
where:
bonds (distance) C4'-P energy: -58.401
bonds (distance) P-C4' energy: -48.109
flat angles C4'-P-C4' energy: -67.168
flat angles P-C4'-P energy: -40.846
tors. eta vs tors. theta energy: -105.565
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -1105.136663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.136663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.878283 (E_RNA)
where:
Base-Base interactions energy: -819.273
where: short stacking energy: -339.066
Base-Backbone interact. energy: -0.720
local terms energy: -286.885253
where:
bonds (distance) C4'-P energy: -47.040
bonds (distance) P-C4' energy: -50.566
flat angles C4'-P-C4' energy: -60.257
flat angles P-C4'-P energy: -39.805
tors. eta vs tors. theta energy: -89.217
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -1102.766573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.766573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.310951 (E_RNA)
where:
Base-Base interactions energy: -794.157
where: short stacking energy: -330.484
Base-Backbone interact. energy: -1.512
local terms energy: -308.642469
where:
bonds (distance) C4'-P energy: -48.081
bonds (distance) P-C4' energy: -52.944
flat angles C4'-P-C4' energy: -68.008
flat angles P-C4'-P energy: -45.392
tors. eta vs tors. theta energy: -94.218
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -1061.035068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.035068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.589397 (E_RNA)
where:
Base-Base interactions energy: -763.572
where: short stacking energy: -313.886
Base-Backbone interact. energy: 4.411
local terms energy: -303.428210
where:
bonds (distance) C4'-P energy: -55.384
bonds (distance) P-C4' energy: -46.212
flat angles C4'-P-C4' energy: -58.469
flat angles P-C4'-P energy: -49.862
tors. eta vs tors. theta energy: -93.501
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: 5
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -1051.622778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.622778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.140147 (E_RNA)
where:
Base-Base interactions energy: -761.885
where: short stacking energy: -324.974
Base-Backbone interact. energy: 3.355
local terms energy: -294.610641
where:
bonds (distance) C4'-P energy: -53.352
bonds (distance) P-C4' energy: -50.897
flat angles C4'-P-C4' energy: -55.150
flat angles P-C4'-P energy: -44.070
tors. eta vs tors. theta energy: -91.142
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: 10, replica: 9
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -972.777853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.777853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.960693 (E_RNA)
where:
Base-Base interactions energy: -709.982
where: short stacking energy: -291.765
Base-Backbone interact. energy: -1.095
local terms energy: -266.883474
where:
bonds (distance) C4'-P energy: -38.788
bonds (distance) P-C4' energy: -45.985
flat angles C4'-P-C4' energy: -58.635
flat angles P-C4'-P energy: -43.944
tors. eta vs tors. theta energy: -79.532
Dist. restrs. and SS energy: 5.183 (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: 4
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1264.194555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.194555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.868270 (E_RNA)
where:
Base-Base interactions energy: -906.921
where: short stacking energy: -378.698
Base-Backbone interact. energy: -0.691
local terms energy: -357.256878
where:
bonds (distance) C4'-P energy: -59.102
bonds (distance) P-C4' energy: -66.244
flat angles C4'-P-C4' energy: -72.341
flat angles P-C4'-P energy: -51.710
tors. eta vs tors. theta energy: -107.859
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: 2
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1240.947148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.947148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.477210 (E_RNA)
where:
Base-Base interactions energy: -886.834
where: short stacking energy: -382.619
Base-Backbone interact. energy: -0.564
local terms energy: -354.079729
where:
bonds (distance) C4'-P energy: -59.609
bonds (distance) P-C4' energy: -59.543
flat angles C4'-P-C4' energy: -74.166
flat angles P-C4'-P energy: -50.433
tors. eta vs tors. theta energy: -110.329
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: 6
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -1212.075516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.075516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.153762 (E_RNA)
where:
Base-Base interactions energy: -859.317
where: short stacking energy: -376.346
Base-Backbone interact. energy: -0.202
local terms energy: -353.634007
where:
bonds (distance) C4'-P energy: -53.113
bonds (distance) P-C4' energy: -65.832
flat angles C4'-P-C4' energy: -74.485
flat angles P-C4'-P energy: -50.788
tors. eta vs tors. theta energy: -109.416
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: 4, replica: 7
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -1182.602405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.602405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.081996 (E_RNA)
where:
Base-Base interactions energy: -841.979
where: short stacking energy: -364.183
Base-Backbone interact. energy: -1.134
local terms energy: -339.968621
where:
bonds (distance) C4'-P energy: -60.094
bonds (distance) P-C4' energy: -58.259
flat angles C4'-P-C4' energy: -60.908
flat angles P-C4'-P energy: -53.443
tors. eta vs tors. theta energy: -107.264
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: 3
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -1178.220678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.220678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.674811 (E_RNA)
where:
Base-Base interactions energy: -856.751
where: short stacking energy: -367.839
Base-Backbone interact. energy: -0.029
local terms energy: -324.895410
where:
bonds (distance) C4'-P energy: -47.855
bonds (distance) P-C4' energy: -57.805
flat angles C4'-P-C4' energy: -62.833
flat angles P-C4'-P energy: -46.019
tors. eta vs tors. theta energy: -110.383
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: 6, replica: 8
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -1110.118866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.118866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.635304 (E_RNA)
where:
Base-Base interactions energy: -801.628
where: short stacking energy: -338.276
Base-Backbone interact. energy: 2.556
local terms energy: -312.563150
where:
bonds (distance) C4'-P energy: -54.064
bonds (distance) P-C4' energy: -51.825
flat angles C4'-P-C4' energy: -66.090
flat angles P-C4'-P energy: -46.388
tors. eta vs tors. theta energy: -94.197
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -1081.464683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.464683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.508616 (E_RNA)
where:
Base-Base interactions energy: -781.320
where: short stacking energy: -321.317
Base-Backbone interact. energy: 2.289
local terms energy: -303.477378
where:
bonds (distance) C4'-P energy: -56.012
bonds (distance) P-C4' energy: -56.965
flat angles C4'-P-C4' energy: -62.269
flat angles P-C4'-P energy: -49.052
tors. eta vs tors. theta energy: -79.180
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -1062.495175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.495175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.218664 (E_RNA)
where:
Base-Base interactions energy: -763.733
where: short stacking energy: -321.344
Base-Backbone interact. energy: -0.460
local terms energy: -301.026614
where:
bonds (distance) C4'-P energy: -51.660
bonds (distance) P-C4' energy: -50.844
flat angles C4'-P-C4' energy: -59.603
flat angles P-C4'-P energy: -43.164
tors. eta vs tors. theta energy: -95.756
Dist. restrs. and SS energy: 2.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -1006.126554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.126554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.581673 (E_RNA)
where:
Base-Base interactions energy: -744.034
where: short stacking energy: -292.346
Base-Backbone interact. energy: -1.552
local terms energy: -266.995264
where:
bonds (distance) C4'-P energy: -46.423
bonds (distance) P-C4' energy: -32.956
flat angles C4'-P-C4' energy: -64.277
flat angles P-C4'-P energy: -34.827
tors. eta vs tors. theta energy: -88.512
Dist. restrs. and SS energy: 6.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -1013.922039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.922039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.733413 (E_RNA)
where:
Base-Base interactions energy: -747.528
where: short stacking energy: -313.206
Base-Backbone interact. energy: 3.115
local terms energy: -272.320733
where:
bonds (distance) C4'-P energy: -38.397
bonds (distance) P-C4' energy: -44.459
flat angles C4'-P-C4' energy: -58.833
flat angles P-C4'-P energy: -38.117
tors. eta vs tors. theta energy: -92.515
Dist. restrs. and SS energy: 2.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -1252.637623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.637623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.027244 (E_RNA)
where:
Base-Base interactions energy: -905.418
where: short stacking energy: -381.639
Base-Backbone interact. energy: -0.690
local terms energy: -346.918547
where:
bonds (distance) C4'-P energy: -56.699
bonds (distance) P-C4' energy: -56.900
flat angles C4'-P-C4' energy: -69.565
flat angles P-C4'-P energy: -53.608
tors. eta vs tors. theta energy: -110.147
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -1238.857862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.857862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.236042 (E_RNA)
where:
Base-Base interactions energy: -892.396
where: short stacking energy: -382.960
Base-Backbone interact. energy: -0.200
local terms energy: -346.640417
where:
bonds (distance) C4'-P energy: -46.718
bonds (distance) P-C4' energy: -59.387
flat angles C4'-P-C4' energy: -76.496
flat angles P-C4'-P energy: -51.893
tors. eta vs tors. theta energy: -112.146
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: 293
Temperature: 1.000000
Total energy: -1203.232877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.232877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.535963 (E_RNA)
where:
Base-Base interactions energy: -865.086
where: short stacking energy: -367.473
Base-Backbone interact. energy: -0.724
local terms energy: -338.726185
where:
bonds (distance) C4'-P energy: -59.785
bonds (distance) P-C4' energy: -60.828
flat angles C4'-P-C4' energy: -67.440
flat angles P-C4'-P energy: -46.996
tors. eta vs tors. theta energy: -103.677
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -1200.499119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.499119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.064680 (E_RNA)
where:
Base-Base interactions energy: -860.291
where: short stacking energy: -360.622
Base-Backbone interact. energy: 0.298
local terms energy: -341.071607
where:
bonds (distance) C4'-P energy: -71.534
bonds (distance) P-C4' energy: -51.613
flat angles C4'-P-C4' energy: -71.448
flat angles P-C4'-P energy: -39.162
tors. eta vs tors. theta energy: -107.314
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -1163.540924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.540924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.107982 (E_RNA)
where:
Base-Base interactions energy: -843.840
where: short stacking energy: -355.280
Base-Backbone interact. energy: -1.718
local terms energy: -320.550543
where:
bonds (distance) C4'-P energy: -49.858
bonds (distance) P-C4' energy: -54.436
flat angles C4'-P-C4' energy: -68.251
flat angles P-C4'-P energy: -46.446
tors. eta vs tors. theta energy: -101.560
Dist. restrs. and SS energy: 2.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -1097.578648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.578648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.734962 (E_RNA)
where:
Base-Base interactions energy: -809.326
where: short stacking energy: -338.279
Base-Backbone interact. energy: 0.025
local terms energy: -292.433512
where:
bonds (distance) C4'-P energy: -42.450
bonds (distance) P-C4' energy: -49.852
flat angles C4'-P-C4' energy: -61.935
flat angles P-C4'-P energy: -41.648
tors. eta vs tors. theta energy: -96.549
Dist. restrs. and SS energy: 4.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -1098.386701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.386701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.873158 (E_RNA)
where:
Base-Base interactions energy: -802.542
where: short stacking energy: -334.049
Base-Backbone interact. energy: -0.937
local terms energy: -298.394520
where:
bonds (distance) C4'-P energy: -51.358
bonds (distance) P-C4' energy: -54.888
flat angles C4'-P-C4' energy: -58.688
flat angles P-C4'-P energy: -41.472
tors. eta vs tors. theta energy: -91.988
Dist. restrs. and SS energy: 3.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -1084.929897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.929897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.305433 (E_RNA)
where:
Base-Base interactions energy: -778.440
where: short stacking energy: -326.319
Base-Backbone interact. energy: -0.589
local terms energy: -308.276858
where:
bonds (distance) C4'-P energy: -53.361
bonds (distance) P-C4' energy: -50.534
flat angles C4'-P-C4' energy: -65.781
flat angles P-C4'-P energy: -44.295
tors. eta vs tors. theta energy: -94.306
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -1042.654524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.654524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.394584 (E_RNA)
where:
Base-Base interactions energy: -766.378
where: short stacking energy: -309.880
Base-Backbone interact. energy: 0.324
local terms energy: -279.340960
where:
bonds (distance) C4'-P energy: -41.987
bonds (distance) P-C4' energy: -59.577
flat angles C4'-P-C4' energy: -52.040
flat angles P-C4'-P energy: -40.839
tors. eta vs tors. theta energy: -84.898
Dist. restrs. and SS energy: 2.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -993.963305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.963305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.757996 (E_RNA)
where:
Base-Base interactions energy: -742.848
where: short stacking energy: -285.436
Base-Backbone interact. energy: 4.426
local terms energy: -257.336018
where:
bonds (distance) C4'-P energy: -47.691
bonds (distance) P-C4' energy: -41.131
flat angles C4'-P-C4' energy: -58.700
flat angles P-C4'-P energy: -31.738
tors. eta vs tors. theta energy: -78.076
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -1269.979296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.979296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.481003 (E_RNA)
where:
Base-Base interactions energy: -915.457
where: short stacking energy: -391.752
Base-Backbone interact. energy: -0.568
local terms energy: -354.455206
where:
bonds (distance) C4'-P energy: -60.168
bonds (distance) P-C4' energy: -61.442
flat angles C4'-P-C4' energy: -76.373
flat angles P-C4'-P energy: -48.639
tors. eta vs tors. theta energy: -107.834
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: 2
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1229.724579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.724579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.390270 (E_RNA)
where:
Base-Base interactions energy: -885.027
where: short stacking energy: -380.945
Base-Backbone interact. energy: -0.199
local terms energy: -345.164260
where:
bonds (distance) C4'-P energy: -61.166
bonds (distance) P-C4' energy: -50.717
flat angles C4'-P-C4' energy: -67.201
flat angles P-C4'-P energy: -52.141
tors. eta vs tors. theta energy: -113.940
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -1212.469706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.469706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.209916 (E_RNA)
where:
Base-Base interactions energy: -854.886
where: short stacking energy: -362.695
Base-Backbone interact. energy: -0.825
local terms energy: -357.498716
where:
bonds (distance) C4'-P energy: -64.072
bonds (distance) P-C4' energy: -63.603
flat angles C4'-P-C4' energy: -70.715
flat angles P-C4'-P energy: -51.369
tors. eta vs tors. theta energy: -107.740
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: 7
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -1189.136192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.136192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.888546 (E_RNA)
where:
Base-Base interactions energy: -849.581
where: short stacking energy: -354.954
Base-Backbone interact. energy: -0.483
local terms energy: -339.824497
where:
bonds (distance) C4'-P energy: -53.717
bonds (distance) P-C4' energy: -67.807
flat angles C4'-P-C4' energy: -65.432
flat angles P-C4'-P energy: -53.675
tors. eta vs tors. theta energy: -99.195
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: 294
Temperature: 1.100000
Total energy: -1163.370768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.370768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.346575 (E_RNA)
where:
Base-Base interactions energy: -835.192
where: short stacking energy: -349.658
Base-Backbone interact. energy: -2.571
local terms energy: -326.583192
where:
bonds (distance) C4'-P energy: -54.466
bonds (distance) P-C4' energy: -48.167
flat angles C4'-P-C4' energy: -69.800
flat angles P-C4'-P energy: -49.144
tors. eta vs tors. theta energy: -105.006
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: 6, replica: 1
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -1096.075101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.075101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.298323 (E_RNA)
where:
Base-Base interactions energy: -805.191
where: short stacking energy: -345.579
Base-Backbone interact. energy: -0.843
local terms energy: -292.263906
where:
bonds (distance) C4'-P energy: -52.848
bonds (distance) P-C4' energy: -43.713
flat angles C4'-P-C4' energy: -51.543
flat angles P-C4'-P energy: -42.948
tors. eta vs tors. theta energy: -101.212
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -1121.409596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.409596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.210176 (E_RNA)
where:
Base-Base interactions energy: -827.146
where: short stacking energy: -333.847
Base-Backbone interact. energy: -0.651
local terms energy: -295.413802
where:
bonds (distance) C4'-P energy: -34.989
bonds (distance) P-C4' energy: -44.620
flat angles C4'-P-C4' energy: -75.172
flat angles P-C4'-P energy: -46.170
tors. eta vs tors. theta energy: -94.463
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -1076.281187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.281187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.613262 (E_RNA)
where:
Base-Base interactions energy: -776.626
where: short stacking energy: -320.640
Base-Backbone interact. energy: -2.494
local terms energy: -302.493739
where:
bonds (distance) C4'-P energy: -54.324
bonds (distance) P-C4' energy: -53.887
flat angles C4'-P-C4' energy: -61.669
flat angles P-C4'-P energy: -42.724
tors. eta vs tors. theta energy: -89.889
Dist. restrs. and SS energy: 5.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -1009.180722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.180722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.519083 (E_RNA)
where:
Base-Base interactions energy: -735.501
where: short stacking energy: -292.094
Base-Backbone interact. energy: -0.844
local terms energy: -280.174528
where:
bonds (distance) C4'-P energy: -51.516
bonds (distance) P-C4' energy: -44.689
flat angles C4'-P-C4' energy: -57.918
flat angles P-C4'-P energy: -44.616
tors. eta vs tors. theta energy: -81.436
Dist. restrs. and SS energy: 7.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -978.983817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.983817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.389749 (E_RNA)
where:
Base-Base interactions energy: -710.947
where: short stacking energy: -292.339
Base-Backbone interact. energy: 4.275
local terms energy: -280.717334
where:
bonds (distance) C4'-P energy: -49.402
bonds (distance) P-C4' energy: -53.023
flat angles C4'-P-C4' energy: -61.562
flat angles P-C4'-P energy: -34.410
tors. eta vs tors. theta energy: -82.320
Dist. restrs. and SS energy: 8.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1255.633447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.633447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.967535 (E_RNA)
where:
Base-Base interactions energy: -914.326
where: short stacking energy: -389.950
Base-Backbone interact. energy: -0.337
local terms energy: -341.304789
where:
bonds (distance) C4'-P energy: -49.583
bonds (distance) P-C4' energy: -56.479
flat angles C4'-P-C4' energy: -70.527
flat angles P-C4'-P energy: -55.799
tors. eta vs tors. theta energy: -108.917
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1228.158568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.158568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.997695 (E_RNA)
where:
Base-Base interactions energy: -869.607
where: short stacking energy: -369.003
Base-Backbone interact. energy: -0.180
local terms energy: -360.211006
where:
bonds (distance) C4'-P energy: -62.663
bonds (distance) P-C4' energy: -57.412
flat angles C4'-P-C4' energy: -73.680
flat angles P-C4'-P energy: -53.839
tors. eta vs tors. theta energy: -112.617
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: 3, replica: 2
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -1220.820859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.820859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.508269 (E_RNA)
where:
Base-Base interactions energy: -869.157
where: short stacking energy: -361.065
Base-Backbone interact. energy: -0.793
local terms energy: -351.558606
where:
bonds (distance) C4'-P energy: -61.981
bonds (distance) P-C4' energy: -66.850
flat angles C4'-P-C4' energy: -70.875
flat angles P-C4'-P energy: -44.321
tors. eta vs tors. theta energy: -107.532
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: 3
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -1207.317859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.317859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.297764 (E_RNA)
where:
Base-Base interactions energy: -879.747
where: short stacking energy: -352.512
Base-Backbone interact. energy: -0.955
local terms energy: -327.595798
where:
bonds (distance) C4'-P energy: -50.743
bonds (distance) P-C4' energy: -60.447
flat angles C4'-P-C4' energy: -70.918
flat angles P-C4'-P energy: -41.503
tors. eta vs tors. theta energy: -103.985
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -1167.960943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.960943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.182365 (E_RNA)
where:
Base-Base interactions energy: -835.236
where: short stacking energy: -352.712
Base-Backbone interact. energy: -0.753
local terms energy: -333.194237
where:
bonds (distance) C4'-P energy: -58.663
bonds (distance) P-C4' energy: -56.475
flat angles C4'-P-C4' energy: -69.672
flat angles P-C4'-P energy: -44.640
tors. eta vs tors. theta energy: -103.744
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -1099.129474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.129474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.912083 (E_RNA)
where:
Base-Base interactions energy: -792.030
where: short stacking energy: -323.859
Base-Backbone interact. energy: -0.978
local terms energy: -307.903709
where:
bonds (distance) C4'-P energy: -51.912
bonds (distance) P-C4' energy: -54.316
flat angles C4'-P-C4' energy: -70.601
flat angles P-C4'-P energy: -38.050
tors. eta vs tors. theta energy: -93.026
Dist. restrs. and SS energy: 1.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -1120.412014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.412014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.161470 (E_RNA)
where:
Base-Base interactions energy: -821.642
where: short stacking energy: -330.293
Base-Backbone interact. energy: 1.545
local terms energy: -302.064455
where:
bonds (distance) C4'-P energy: -54.860
bonds (distance) P-C4' energy: -55.013
flat angles C4'-P-C4' energy: -60.574
flat angles P-C4'-P energy: -37.937
tors. eta vs tors. theta energy: -93.681
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -1070.234410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.234410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.220849 (E_RNA)
where:
Base-Base interactions energy: -781.080
where: short stacking energy: -323.103
Base-Backbone interact. energy: -1.550
local terms energy: -293.590681
where:
bonds (distance) C4'-P energy: -53.516
bonds (distance) P-C4' energy: -42.612
flat angles C4'-P-C4' energy: -58.830
flat angles P-C4'-P energy: -47.919
tors. eta vs tors. theta energy: -90.715
Dist. restrs. and SS energy: 5.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -1012.479846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.479846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.291500 (E_RNA)
where:
Base-Base interactions energy: -744.936
where: short stacking energy: -300.858
Base-Backbone interact. energy: -0.001
local terms energy: -273.354501
where:
bonds (distance) C4'-P energy: -40.479
bonds (distance) P-C4' energy: -49.373
flat angles C4'-P-C4' energy: -64.851
flat angles P-C4'-P energy: -33.747
tors. eta vs tors. theta energy: -84.905
Dist. restrs. and SS energy: 5.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -1034.562037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.562037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.565480 (E_RNA)
where:
Base-Base interactions energy: -762.411
where: short stacking energy: -303.642
Base-Backbone interact. energy: 1.740
local terms energy: -274.894332
where:
bonds (distance) C4'-P energy: -50.685
bonds (distance) P-C4' energy: -46.059
flat angles C4'-P-C4' energy: -59.460
flat angles P-C4'-P energy: -38.126
tors. eta vs tors. theta energy: -80.564
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: 1, replica: 6
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1262.410352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.410352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.865027 (E_RNA)
where:
Base-Base interactions energy: -895.002
where: short stacking energy: -382.386
Base-Backbone interact. energy: -1.124
local terms energy: -366.738430
where:
bonds (distance) C4'-P energy: -59.285
bonds (distance) P-C4' energy: -58.193
flat angles C4'-P-C4' energy: -78.331
flat angles P-C4'-P energy: -56.510
tors. eta vs tors. theta energy: -114.420
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: 296
Temperature: 0.950000
Total energy: -1246.351444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.351444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.908166 (E_RNA)
where:
Base-Base interactions energy: -895.254
where: short stacking energy: -374.794
Base-Backbone interact. energy: -0.510
local terms energy: -351.144533
where:
bonds (distance) C4'-P energy: -57.059
bonds (distance) P-C4' energy: -53.646
flat angles C4'-P-C4' energy: -76.198
flat angles P-C4'-P energy: -52.026
tors. eta vs tors. theta energy: -112.215
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: 3
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -1205.680985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.680985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.806808 (E_RNA)
where:
Base-Base interactions energy: -851.555
where: short stacking energy: -364.656
Base-Backbone interact. energy: 1.123
local terms energy: -356.373900
where:
bonds (distance) C4'-P energy: -60.842
bonds (distance) P-C4' energy: -63.704
flat angles C4'-P-C4' energy: -72.928
flat angles P-C4'-P energy: -53.177
tors. eta vs tors. theta energy: -105.724
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: 4, replica: 2
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -1204.936662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.936662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.566048 (E_RNA)
where:
Base-Base interactions energy: -860.408
where: short stacking energy: -369.063
Base-Backbone interact. energy: -0.566
local terms energy: -345.592211
where:
bonds (distance) C4'-P energy: -60.462
bonds (distance) P-C4' energy: -59.774
flat angles C4'-P-C4' energy: -68.589
flat angles P-C4'-P energy: -48.061
tors. eta vs tors. theta energy: -108.706
Dist. restrs. and SS energy: 1.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -1169.900595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.900595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.229887 (E_RNA)
where:
Base-Base interactions energy: -849.731
where: short stacking energy: -368.414
Base-Backbone interact. energy: -0.615
local terms energy: -320.884117
where:
bonds (distance) C4'-P energy: -59.986
bonds (distance) P-C4' energy: -54.409
flat angles C4'-P-C4' energy: -62.163
flat angles P-C4'-P energy: -39.242
tors. eta vs tors. theta energy: -105.084
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: 6, replica: 1
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -1115.262335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.262335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.851170 (E_RNA)
where:
Base-Base interactions energy: -796.413
where: short stacking energy: -334.337
Base-Backbone interact. energy: 2.826
local terms energy: -323.264572
where:
bonds (distance) C4'-P energy: -53.200
bonds (distance) P-C4' energy: -61.254
flat angles C4'-P-C4' energy: -70.056
flat angles P-C4'-P energy: -44.394
tors. eta vs tors. theta energy: -94.362
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: 7, replica: 10
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -1129.282722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.282722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.922442 (E_RNA)
where:
Base-Base interactions energy: -840.454
where: short stacking energy: -335.685
Base-Backbone interact. energy: -2.339
local terms energy: -287.129804
where:
bonds (distance) C4'-P energy: -40.552
bonds (distance) P-C4' energy: -43.335
flat angles C4'-P-C4' energy: -68.285
flat angles P-C4'-P energy: -45.536
tors. eta vs tors. theta energy: -89.422
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: 8, replica: 8
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -1049.718974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.718974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.868593 (E_RNA)
where:
Base-Base interactions energy: -763.820
where: short stacking energy: -303.774
Base-Backbone interact. energy: -1.176
local terms energy: -296.872528
where:
bonds (distance) C4'-P energy: -58.348
bonds (distance) P-C4' energy: -47.944
flat angles C4'-P-C4' energy: -65.617
flat angles P-C4'-P energy: -39.719
tors. eta vs tors. theta energy: -85.245
Dist. restrs. and SS energy: 12.150 (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: 5
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -1060.856565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.856565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.689145 (E_RNA)
where:
Base-Base interactions energy: -772.103
where: short stacking energy: -310.086
Base-Backbone interact. energy: -0.778
local terms energy: -288.807863
where:
bonds (distance) C4'-P energy: -49.613
bonds (distance) P-C4' energy: -54.682
flat angles C4'-P-C4' energy: -67.017
flat angles P-C4'-P energy: -31.849
tors. eta vs tors. theta energy: -85.647
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: 9
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -978.408463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.408463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.977070 (E_RNA)
where:
Base-Base interactions energy: -724.572
where: short stacking energy: -308.738
Base-Backbone interact. energy: 1.059
local terms energy: -257.464603
where:
bonds (distance) C4'-P energy: -46.238
bonds (distance) P-C4' energy: -57.056
flat angles C4'-P-C4' energy: -46.541
flat angles P-C4'-P energy: -27.027
tors. eta vs tors. theta energy: -80.602
Dist. restrs. and SS energy: 2.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1248.508992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.508992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.342187 (E_RNA)
where:
Base-Base interactions energy: -889.202
where: short stacking energy: -377.884
Base-Backbone interact. energy: -1.297
local terms energy: -358.843051
where:
bonds (distance) C4'-P energy: -62.603
bonds (distance) P-C4' energy: -62.645
flat angles C4'-P-C4' energy: -72.427
flat angles P-C4'-P energy: -50.493
tors. eta vs tors. theta energy: -110.676
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: 297
Temperature: 0.950000
Total energy: -1223.534148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.534148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.219744 (E_RNA)
where:
Base-Base interactions energy: -883.134
where: short stacking energy: -362.308
Base-Backbone interact. energy: -0.418
local terms energy: -340.668695
where:
bonds (distance) C4'-P energy: -59.860
bonds (distance) P-C4' energy: -65.909
flat angles C4'-P-C4' energy: -69.241
flat angles P-C4'-P energy: -41.215
tors. eta vs tors. theta energy: -104.443
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -1217.983364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.983364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.873011 (E_RNA)
where:
Base-Base interactions energy: -863.301
where: short stacking energy: -369.772
Base-Backbone interact. energy: -0.265
local terms energy: -355.307306
where:
bonds (distance) C4'-P energy: -59.069
bonds (distance) P-C4' energy: -62.542
flat angles C4'-P-C4' energy: -71.514
flat angles P-C4'-P energy: -56.643
tors. eta vs tors. theta energy: -105.540
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: 4, replica: 2
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -1200.357992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.357992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.077474 (E_RNA)
where:
Base-Base interactions energy: -862.596
where: short stacking energy: -357.135
Base-Backbone interact. energy: 0.296
local terms energy: -338.777233
where:
bonds (distance) C4'-P energy: -54.734
bonds (distance) P-C4' energy: -59.902
flat angles C4'-P-C4' energy: -70.878
flat angles P-C4'-P energy: -49.732
tors. eta vs tors. theta energy: -103.531
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: 7
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -1175.208026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.208026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.985945 (E_RNA)
where:
Base-Base interactions energy: -842.411
where: short stacking energy: -368.585
Base-Backbone interact. energy: -1.304
local terms energy: -332.270167
where:
bonds (distance) C4'-P energy: -56.121
bonds (distance) P-C4' energy: -55.538
flat angles C4'-P-C4' energy: -68.124
flat angles P-C4'-P energy: -46.355
tors. eta vs tors. theta energy: -106.132
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -1144.718839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.718839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.706680 (E_RNA)
where:
Base-Base interactions energy: -852.319
where: short stacking energy: -335.973
Base-Backbone interact. energy: -2.073
local terms energy: -291.315429
where:
bonds (distance) C4'-P energy: -55.280
bonds (distance) P-C4' energy: -32.715
flat angles C4'-P-C4' energy: -64.931
flat angles P-C4'-P energy: -43.907
tors. eta vs tors. theta energy: -94.483
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: 7, replica: 1
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -1069.213251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.213251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.489644 (E_RNA)
where:
Base-Base interactions energy: -792.039
where: short stacking energy: -326.837
Base-Backbone interact. energy: 2.779
local terms energy: -281.230045
where:
bonds (distance) C4'-P energy: -45.187
bonds (distance) P-C4' energy: -41.250
flat angles C4'-P-C4' energy: -66.603
flat angles P-C4'-P energy: -38.974
tors. eta vs tors. theta energy: -89.217
Dist. restrs. and SS energy: 1.276 (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: 297
Temperature: 1.250000
Total energy: -1083.251324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.251324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.783374 (E_RNA)
where:
Base-Base interactions energy: -771.678
where: short stacking energy: -313.817
Base-Backbone interact. energy: 0.736
local terms energy: -315.841154
where:
bonds (distance) C4'-P energy: -59.006
bonds (distance) P-C4' energy: -51.806
flat angles C4'-P-C4' energy: -68.962
flat angles P-C4'-P energy: -49.242
tors. eta vs tors. theta energy: -86.826
Dist. restrs. and SS energy: 3.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -1038.462530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.462530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.407188 (E_RNA)
where:
Base-Base interactions energy: -740.409
where: short stacking energy: -288.322
Base-Backbone interact. energy: -4.443
local terms energy: -294.555476
where:
bonds (distance) C4'-P energy: -64.424
bonds (distance) P-C4' energy: -47.731
flat angles C4'-P-C4' energy: -58.036
flat angles P-C4'-P energy: -47.458
tors. eta vs tors. theta energy: -76.907
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: 10, replica: 9
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -987.270539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.270539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.274702 (E_RNA)
where:
Base-Base interactions energy: -730.696
where: short stacking energy: -299.619
Base-Backbone interact. energy: -0.105
local terms energy: -268.473870
where:
bonds (distance) C4'-P energy: -49.611
bonds (distance) P-C4' energy: -44.388
flat angles C4'-P-C4' energy: -59.677
flat angles P-C4'-P energy: -27.649
tors. eta vs tors. theta energy: -87.150
Dist. restrs. and SS energy: 12.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -1255.091050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.091050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.620929 (E_RNA)
where:
Base-Base interactions energy: -898.696
where: short stacking energy: -372.178
Base-Backbone interact. energy: -0.608
local terms energy: -356.316504
where:
bonds (distance) C4'-P energy: -55.897
bonds (distance) P-C4' energy: -63.166
flat angles C4'-P-C4' energy: -79.599
flat angles P-C4'-P energy: -53.194
tors. eta vs tors. theta energy: -104.460
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: 3
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1234.403277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.403277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.796507 (E_RNA)
where:
Base-Base interactions energy: -891.685
where: short stacking energy: -376.566
Base-Backbone interact. energy: -1.144
local terms energy: -343.968041
where:
bonds (distance) C4'-P energy: -58.317
bonds (distance) P-C4' energy: -57.356
flat angles C4'-P-C4' energy: -71.533
flat angles P-C4'-P energy: -50.096
tors. eta vs tors. theta energy: -106.665
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -1233.377075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.377075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.005041 (E_RNA)
where:
Base-Base interactions energy: -891.291
where: short stacking energy: -377.705
Base-Backbone interact. energy: -0.752
local terms energy: -341.962107
where:
bonds (distance) C4'-P energy: -54.266
bonds (distance) P-C4' energy: -58.286
flat angles C4'-P-C4' energy: -69.223
flat angles P-C4'-P energy: -53.312
tors. eta vs tors. theta energy: -106.875
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: 4, replica: 2
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -1205.680857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.680857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.205314 (E_RNA)
where:
Base-Base interactions energy: -851.635
where: short stacking energy: -365.441
Base-Backbone interact. energy: -0.041
local terms energy: -354.529443
where:
bonds (distance) C4'-P energy: -60.053
bonds (distance) P-C4' energy: -56.312
flat angles C4'-P-C4' energy: -71.474
flat angles P-C4'-P energy: -53.229
tors. eta vs tors. theta energy: -113.460
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: 298
Temperature: 1.100000
Total energy: -1194.700992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.700992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.723693 (E_RNA)
where:
Base-Base interactions energy: -872.390
where: short stacking energy: -351.964
Base-Backbone interact. energy: -1.587
local terms energy: -321.746201
where:
bonds (distance) C4'-P energy: -52.937
bonds (distance) P-C4' energy: -59.668
flat angles C4'-P-C4' energy: -66.762
flat angles P-C4'-P energy: -45.617
tors. eta vs tors. theta energy: -96.762
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: 6, replica: 7
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -1146.582601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.582601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.272610 (E_RNA)
where:
Base-Base interactions energy: -819.301
where: short stacking energy: -359.328
Base-Backbone interact. energy: -1.189
local terms energy: -327.782389
where:
bonds (distance) C4'-P energy: -56.128
bonds (distance) P-C4' energy: -58.876
flat angles C4'-P-C4' energy: -65.735
flat angles P-C4'-P energy: -48.647
tors. eta vs tors. theta energy: -98.396
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -1095.682839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.682839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.606290 (E_RNA)
where:
Base-Base interactions energy: -802.880
where: short stacking energy: -323.310
Base-Backbone interact. energy: 1.018
local terms energy: -295.744765
where:
bonds (distance) C4'-P energy: -50.333
bonds (distance) P-C4' energy: -49.052
flat angles C4'-P-C4' energy: -64.917
flat angles P-C4'-P energy: -47.887
tors. eta vs tors. theta energy: -83.556
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -1038.615442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.615442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.131457 (E_RNA)
where:
Base-Base interactions energy: -747.377
where: short stacking energy: -305.809
Base-Backbone interact. energy: 0.057
local terms energy: -293.811241
where:
bonds (distance) C4'-P energy: -55.045
bonds (distance) P-C4' energy: -47.421
flat angles C4'-P-C4' energy: -65.002
flat angles P-C4'-P energy: -38.748
tors. eta vs tors. theta energy: -87.596
Dist. restrs. and SS energy: 2.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -1035.454552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.454552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.666495 (E_RNA)
where:
Base-Base interactions energy: -750.774
where: short stacking energy: -317.726
Base-Backbone interact. energy: 1.473
local terms energy: -287.365785
where:
bonds (distance) C4'-P energy: -51.745
bonds (distance) P-C4' energy: -62.113
flat angles C4'-P-C4' energy: -56.943
flat angles P-C4'-P energy: -36.329
tors. eta vs tors. theta energy: -80.235
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: 10, replica: 9
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -1011.577220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.577220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.764603 (E_RNA)
where:
Base-Base interactions energy: -737.389
where: short stacking energy: -295.801
Base-Backbone interact. energy: -1.526
local terms energy: -275.850429
where:
bonds (distance) C4'-P energy: -43.975
bonds (distance) P-C4' energy: -50.185
flat angles C4'-P-C4' energy: -59.851
flat angles P-C4'-P energy: -42.293
tors. eta vs tors. theta energy: -79.547
Dist. restrs. and SS energy: 3.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1241.508102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.508102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.624566 (E_RNA)
where:
Base-Base interactions energy: -886.431
where: short stacking energy: -371.792
Base-Backbone interact. energy: -1.785
local terms energy: -354.408665
where:
bonds (distance) C4'-P energy: -64.672
bonds (distance) P-C4' energy: -61.152
flat angles C4'-P-C4' energy: -72.159
flat angles P-C4'-P energy: -48.323
tors. eta vs tors. theta energy: -108.102
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: 2, replica: 3
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -1209.147546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.147546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.427736 (E_RNA)
where:
Base-Base interactions energy: -868.225
where: short stacking energy: -357.146
Base-Backbone interact. energy: -0.697
local terms energy: -341.506036
where:
bonds (distance) C4'-P energy: -61.632
bonds (distance) P-C4' energy: -56.876
flat angles C4'-P-C4' energy: -71.964
flat angles P-C4'-P energy: -52.049
tors. eta vs tors. theta energy: -98.986
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: 3, replica: 4
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -1227.363040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.363040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.313948 (E_RNA)
where:
Base-Base interactions energy: -876.985
where: short stacking energy: -369.656
Base-Backbone interact. energy: -0.359
local terms energy: -350.970614
where:
bonds (distance) C4'-P energy: -64.439
bonds (distance) P-C4' energy: -52.598
flat angles C4'-P-C4' energy: -75.908
flat angles P-C4'-P energy: -51.313
tors. eta vs tors. theta energy: -106.713
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: 4, replica: 10
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -1191.973256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.973256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.391098 (E_RNA)
where:
Base-Base interactions energy: -870.063
where: short stacking energy: -346.954
Base-Backbone interact. energy: 4.666
local terms energy: -327.995036
where:
bonds (distance) C4'-P energy: -50.398
bonds (distance) P-C4' energy: -66.407
flat angles C4'-P-C4' energy: -66.713
flat angles P-C4'-P energy: -44.905
tors. eta vs tors. theta energy: -99.572
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -1179.056857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.056857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.377333 (E_RNA)
where:
Base-Base interactions energy: -845.135
where: short stacking energy: -357.253
Base-Backbone interact. energy: -0.878
local terms energy: -334.364319
where:
bonds (distance) C4'-P energy: -51.169
bonds (distance) P-C4' energy: -55.563
flat angles C4'-P-C4' energy: -64.080
flat angles P-C4'-P energy: -53.481
tors. eta vs tors. theta energy: -110.071
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: 6, replica: 7
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -1129.650189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.650189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.516265 (E_RNA)
where:
Base-Base interactions energy: -815.179
where: short stacking energy: -337.094
Base-Backbone interact. energy: -1.319
local terms energy: -314.018411
where:
bonds (distance) C4'-P energy: -53.220
bonds (distance) P-C4' energy: -49.911
flat angles C4'-P-C4' energy: -71.214
flat angles P-C4'-P energy: -40.779
tors. eta vs tors. theta energy: -98.895
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: 7, replica: 8
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -1084.931111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.931111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.769844 (E_RNA)
where:
Base-Base interactions energy: -796.989
where: short stacking energy: -325.302
Base-Backbone interact. energy: 0.327
local terms energy: -290.108316
where:
bonds (distance) C4'-P energy: -48.161
bonds (distance) P-C4' energy: -42.734
flat angles C4'-P-C4' energy: -68.079
flat angles P-C4'-P energy: -40.611
tors. eta vs tors. theta energy: -90.524
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: 8, replica: 5
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -1080.849260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.849260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.919486 (E_RNA)
where:
Base-Base interactions energy: -775.600
where: short stacking energy: -329.023
Base-Backbone interact. energy: -1.989
local terms energy: -305.330730
where:
bonds (distance) C4'-P energy: -51.618
bonds (distance) P-C4' energy: -51.747
flat angles C4'-P-C4' energy: -62.846
flat angles P-C4'-P energy: -50.574
tors. eta vs tors. theta energy: -88.545
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: 1
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -1035.467311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.467311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.386427 (E_RNA)
where:
Base-Base interactions energy: -760.587
where: short stacking energy: -321.475
Base-Backbone interact. energy: 2.042
local terms energy: -280.841155
where:
bonds (distance) C4'-P energy: -54.458
bonds (distance) P-C4' energy: -37.118
flat angles C4'-P-C4' energy: -58.252
flat angles P-C4'-P energy: -37.531
tors. eta vs tors. theta energy: -93.483
Dist. restrs. and SS energy: 3.919 (S_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: -1033.968585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.968585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.744304 (E_RNA)
where:
Base-Base interactions energy: -744.464
where: short stacking energy: -319.667
Base-Backbone interact. energy: -0.419
local terms energy: -291.861525
where:
bonds (distance) C4'-P energy: -50.961
bonds (distance) P-C4' energy: -44.879
flat angles C4'-P-C4' energy: -63.580
flat angles P-C4'-P energy: -38.549
tors. eta vs tors. theta energy: -93.893
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: 1, replica: 6
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1249.363383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.363383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.313772 (E_RNA)
where:
Base-Base interactions energy: -898.462
where: short stacking energy: -381.291
Base-Backbone interact. energy: -2.001
local terms energy: -349.850680
where:
bonds (distance) C4'-P energy: -57.933
bonds (distance) P-C4' energy: -62.347
flat angles C4'-P-C4' energy: -72.644
flat angles P-C4'-P energy: -47.291
tors. eta vs tors. theta energy: -109.635
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: 2, replica: 3
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1208.792845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.792845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.862249 (E_RNA)
where:
Base-Base interactions energy: -847.555
where: short stacking energy: -353.981
Base-Backbone interact. energy: 0.742
local terms energy: -366.048908
where:
bonds (distance) C4'-P energy: -64.726
bonds (distance) P-C4' energy: -67.573
flat angles C4'-P-C4' energy: -70.738
flat angles P-C4'-P energy: -51.736
tors. eta vs tors. theta energy: -111.275
Dist. restrs. and SS energy: 4.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -1218.194636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.194636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.771516 (E_RNA)
where:
Base-Base interactions energy: -883.072
where: short stacking energy: -365.564
Base-Backbone interact. energy: -0.378
local terms energy: -335.321292
where:
bonds (distance) C4'-P energy: -55.299
bonds (distance) P-C4' energy: -53.117
flat angles C4'-P-C4' energy: -75.233
flat angles P-C4'-P energy: -45.541
tors. eta vs tors. theta energy: -106.131
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: 10
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -1215.077478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.077478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.135838 (E_RNA)
where:
Base-Base interactions energy: -887.975
where: short stacking energy: -367.578
Base-Backbone interact. energy: 0.475
local terms energy: -328.635664
where:
bonds (distance) C4'-P energy: -50.218
bonds (distance) P-C4' energy: -57.791
flat angles C4'-P-C4' energy: -74.228
flat angles P-C4'-P energy: -40.559
tors. eta vs tors. theta energy: -105.839
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: 5, replica: 2
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -1190.048671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.048671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.194430 (E_RNA)
where:
Base-Base interactions energy: -848.792
where: short stacking energy: -358.510
Base-Backbone interact. energy: 0.605
local terms energy: -343.006996
where:
bonds (distance) C4'-P energy: -59.818
bonds (distance) P-C4' energy: -55.345
flat angles C4'-P-C4' energy: -75.202
flat angles P-C4'-P energy: -46.128
tors. eta vs tors. theta energy: -106.513
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -1144.833287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.833287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.777099 (E_RNA)
where:
Base-Base interactions energy: -821.718
where: short stacking energy: -342.608
Base-Backbone interact. energy: -0.407
local terms energy: -323.651748
where:
bonds (distance) C4'-P energy: -54.777
bonds (distance) P-C4' energy: -62.866
flat angles C4'-P-C4' energy: -73.242
flat angles P-C4'-P energy: -34.658
tors. eta vs tors. theta energy: -98.109
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: 8
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -1062.177940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.177940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.195859 (E_RNA)
where:
Base-Base interactions energy: -769.216
where: short stacking energy: -315.319
Base-Backbone interact. energy: -1.374
local terms energy: -293.606548
where:
bonds (distance) C4'-P energy: -50.075
bonds (distance) P-C4' energy: -47.099
flat angles C4'-P-C4' energy: -66.962
flat angles P-C4'-P energy: -40.736
tors. eta vs tors. theta energy: -88.735
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -1066.197992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.197992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.451206 (E_RNA)
where:
Base-Base interactions energy: -760.827
where: short stacking energy: -322.691
Base-Backbone interact. energy: 3.056
local terms energy: -311.680027
where:
bonds (distance) C4'-P energy: -64.140
bonds (distance) P-C4' energy: -47.267
flat angles C4'-P-C4' energy: -63.780
flat angles P-C4'-P energy: -41.702
tors. eta vs tors. theta energy: -94.791
Dist. restrs. and SS energy: 3.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -1029.143479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.143479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.640703 (E_RNA)
where:
Base-Base interactions energy: -749.570
where: short stacking energy: -302.808
Base-Backbone interact. energy: -0.999
local terms energy: -280.071238
where:
bonds (distance) C4'-P energy: -54.749
bonds (distance) P-C4' energy: -40.493
flat angles C4'-P-C4' energy: -64.513
flat angles P-C4'-P energy: -40.842
tors. eta vs tors. theta energy: -79.473
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: 10, replica: 9
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -1010.530938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.530938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.213193 (E_RNA)
where:
Base-Base interactions energy: -746.969
where: short stacking energy: -306.306
Base-Backbone interact. energy: 1.150
local terms energy: -268.394235
where:
bonds (distance) C4'-P energy: -36.988
bonds (distance) P-C4' energy: -45.761
flat angles C4'-P-C4' energy: -63.112
flat angles P-C4'-P energy: -34.084
tors. eta vs tors. theta energy: -88.449
Dist. restrs. and SS energy: 3.682 (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: 6
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1250.569143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.569143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.049057 (E_RNA)
where:
Base-Base interactions energy: -902.120
where: short stacking energy: -378.503
Base-Backbone interact. energy: -0.109
local terms energy: -348.820399
where:
bonds (distance) C4'-P energy: -63.972
bonds (distance) P-C4' energy: -54.694
flat angles C4'-P-C4' energy: -71.903
flat angles P-C4'-P energy: -47.509
tors. eta vs tors. theta energy: -110.743
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: 4
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -1251.355356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.355356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.832580 (E_RNA)
where:
Base-Base interactions energy: -900.202
where: short stacking energy: -382.948
Base-Backbone interact. energy: -0.956
local terms energy: -350.673835
where:
bonds (distance) C4'-P energy: -59.045
bonds (distance) P-C4' energy: -56.741
flat angles C4'-P-C4' energy: -72.387
flat angles P-C4'-P energy: -50.048
tors. eta vs tors. theta energy: -112.453
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: 3, replica: 3
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -1199.299420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.299420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.675366 (E_RNA)
where:
Base-Base interactions energy: -859.394
where: short stacking energy: -357.570
Base-Backbone interact. energy: -1.686
local terms energy: -339.595673
where:
bonds (distance) C4'-P energy: -55.511
bonds (distance) P-C4' energy: -56.198
flat angles C4'-P-C4' energy: -69.253
flat angles P-C4'-P energy: -47.915
tors. eta vs tors. theta energy: -110.719
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -1207.166338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.166338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.996718 (E_RNA)
where:
Base-Base interactions energy: -871.942
where: short stacking energy: -347.425
Base-Backbone interact. energy: -1.080
local terms energy: -334.975200
where:
bonds (distance) C4'-P energy: -58.359
bonds (distance) P-C4' energy: -55.169
flat angles C4'-P-C4' energy: -72.456
flat angles P-C4'-P energy: -45.807
tors. eta vs tors. theta energy: -103.185
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: 5, replica: 2
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -1191.855032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.855032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.809145 (E_RNA)
where:
Base-Base interactions energy: -867.937
where: short stacking energy: -382.485
Base-Backbone interact. energy: -0.068
local terms energy: -324.803988
where:
bonds (distance) C4'-P energy: -57.975
bonds (distance) P-C4' energy: -48.462
flat angles C4'-P-C4' energy: -70.643
flat angles P-C4'-P energy: -38.579
tors. eta vs tors. theta energy: -109.145
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: 7
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -1154.167091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.167091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.946676 (E_RNA)
where:
Base-Base interactions energy: -836.313
where: short stacking energy: -357.277
Base-Backbone interact. energy: -0.962
local terms energy: -317.671875
where:
bonds (distance) C4'-P energy: -50.338
bonds (distance) P-C4' energy: -62.826
flat angles C4'-P-C4' energy: -61.141
flat angles P-C4'-P energy: -39.058
tors. eta vs tors. theta energy: -104.310
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -1095.279326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.279326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.441687 (E_RNA)
where:
Base-Base interactions energy: -782.311
where: short stacking energy: -327.693
Base-Backbone interact. energy: -0.986
local terms energy: -314.144425
where:
bonds (distance) C4'-P energy: -55.863
bonds (distance) P-C4' energy: -51.799
flat angles C4'-P-C4' energy: -65.923
flat angles P-C4'-P energy: -44.759
tors. eta vs tors. theta energy: -95.800
Dist. restrs. and SS energy: 2.162 (S_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: 301
Temperature: 1.250000
Total energy: -1060.642572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.642572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.975521 (E_RNA)
where:
Base-Base interactions energy: -770.421
where: short stacking energy: -319.585
Base-Backbone interact. energy: 7.260
local terms energy: -298.814224
where:
bonds (distance) C4'-P energy: -50.955
bonds (distance) P-C4' energy: -52.297
flat angles C4'-P-C4' energy: -64.106
flat angles P-C4'-P energy: -41.430
tors. eta vs tors. theta energy: -90.027
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: 9, replica: 5
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -1019.713346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.713346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.453631 (E_RNA)
where:
Base-Base interactions energy: -753.448
where: short stacking energy: -311.901
Base-Backbone interact. energy: -0.124
local terms energy: -268.881147
where:
bonds (distance) C4'-P energy: -46.835
bonds (distance) P-C4' energy: -53.333
flat angles C4'-P-C4' energy: -49.298
flat angles P-C4'-P energy: -27.549
tors. eta vs tors. theta energy: -91.866
Dist. restrs. and SS energy: 2.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -1036.157797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.157797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.636187 (E_RNA)
where:
Base-Base interactions energy: -739.330
where: short stacking energy: -294.395
Base-Backbone interact. energy: 2.532
local terms energy: -301.838089
where:
bonds (distance) C4'-P energy: -54.179
bonds (distance) P-C4' energy: -60.711
flat angles C4'-P-C4' energy: -53.248
flat angles P-C4'-P energy: -42.417
tors. eta vs tors. theta energy: -91.283
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: 1, replica: 6
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1272.023334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.023334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.136898 (E_RNA)
where:
Base-Base interactions energy: -911.731
where: short stacking energy: -388.839
Base-Backbone interact. energy: -2.074
local terms energy: -358.331969
where:
bonds (distance) C4'-P energy: -55.339
bonds (distance) P-C4' energy: -66.310
flat angles C4'-P-C4' energy: -73.244
flat angles P-C4'-P energy: -49.616
tors. eta vs tors. theta energy: -113.823
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1259.557157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.557157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.428229 (E_RNA)
where:
Base-Base interactions energy: -912.270
where: short stacking energy: -378.219
Base-Backbone interact. energy: -0.659
local terms energy: -347.500108
where:
bonds (distance) C4'-P energy: -54.687
bonds (distance) P-C4' energy: -61.582
flat angles C4'-P-C4' energy: -72.083
flat angles P-C4'-P energy: -50.034
tors. eta vs tors. theta energy: -109.114
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: 3, replica: 10
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -1217.363610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.363610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.402004 (E_RNA)
where:
Base-Base interactions energy: -886.084
where: short stacking energy: -357.845
Base-Backbone interact. energy: 2.072
local terms energy: -334.390835
where:
bonds (distance) C4'-P energy: -58.618
bonds (distance) P-C4' energy: -53.656
flat angles C4'-P-C4' energy: -71.283
flat angles P-C4'-P energy: -50.663
tors. eta vs tors. theta energy: -100.171
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: 3
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -1172.509048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.509048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.599568 (E_RNA)
where:
Base-Base interactions energy: -839.228
where: short stacking energy: -357.396
Base-Backbone interact. energy: -0.594
local terms energy: -335.777353
where:
bonds (distance) C4'-P energy: -61.105
bonds (distance) P-C4' energy: -59.544
flat angles C4'-P-C4' energy: -63.973
flat angles P-C4'-P energy: -45.900
tors. eta vs tors. theta energy: -105.255
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: 5, replica: 2
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -1193.677486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.677486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.285534 (E_RNA)
where:
Base-Base interactions energy: -858.377
where: short stacking energy: -367.925
Base-Backbone interact. energy: -0.683
local terms energy: -335.225733
where:
bonds (distance) C4'-P energy: -61.540
bonds (distance) P-C4' energy: -58.681
flat angles C4'-P-C4' energy: -75.740
flat angles P-C4'-P energy: -35.709
tors. eta vs tors. theta energy: -103.556
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: 6, replica: 7
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -1135.867740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.867740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.640749 (E_RNA)
where:
Base-Base interactions energy: -820.585
where: short stacking energy: -344.924
Base-Backbone interact. energy: 0.817
local terms energy: -316.872198
where:
bonds (distance) C4'-P energy: -59.321
bonds (distance) P-C4' energy: -51.720
flat angles C4'-P-C4' energy: -68.174
flat angles P-C4'-P energy: -39.688
tors. eta vs tors. theta energy: -97.970
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: 8
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -1112.782844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.782844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.685052 (E_RNA)
where:
Base-Base interactions energy: -802.051
where: short stacking energy: -336.894
Base-Backbone interact. energy: -3.096
local terms energy: -310.538115
where:
bonds (distance) C4'-P energy: -42.172
bonds (distance) P-C4' energy: -58.590
flat angles C4'-P-C4' energy: -71.042
flat angles P-C4'-P energy: -46.346
tors. eta vs tors. theta energy: -92.389
Dist. restrs. and SS energy: 2.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -1068.169172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.169172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.898437 (E_RNA)
where:
Base-Base interactions energy: -774.727
where: short stacking energy: -321.096
Base-Backbone interact. energy: -0.820
local terms energy: -294.351618
where:
bonds (distance) C4'-P energy: -53.754
bonds (distance) P-C4' energy: -44.255
flat angles C4'-P-C4' energy: -65.983
flat angles P-C4'-P energy: -41.445
tors. eta vs tors. theta energy: -88.914
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: 9, replica: 9
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -1067.301620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.301620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.791285 (E_RNA)
where:
Base-Base interactions energy: -768.509
where: short stacking energy: -330.814
Base-Backbone interact. energy: -0.606
local terms energy: -299.676754
where:
bonds (distance) C4'-P energy: -53.073
bonds (distance) P-C4' energy: -49.303
flat angles C4'-P-C4' energy: -64.764
flat angles P-C4'-P energy: -44.277
tors. eta vs tors. theta energy: -88.259
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -1021.828358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.828358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.734277 (E_RNA)
where:
Base-Base interactions energy: -738.328
where: short stacking energy: -309.244
Base-Backbone interact. energy: 0.395
local terms energy: -284.801917
where:
bonds (distance) C4'-P energy: -52.608
bonds (distance) P-C4' energy: -53.683
flat angles C4'-P-C4' energy: -64.077
flat angles P-C4'-P energy: -29.829
tors. eta vs tors. theta energy: -84.606
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: 1, replica: 6
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -1256.840950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.840950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.567100 (E_RNA)
where:
Base-Base interactions energy: -889.210
where: short stacking energy: -386.005
Base-Backbone interact. energy: -0.692
local terms energy: -367.664282
where:
bonds (distance) C4'-P energy: -62.783
bonds (distance) P-C4' energy: -58.212
flat angles C4'-P-C4' energy: -77.767
flat angles P-C4'-P energy: -50.784
tors. eta vs tors. theta energy: -118.119
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: 10
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1246.334205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.334205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.165808 (E_RNA)
where:
Base-Base interactions energy: -918.801
where: short stacking energy: -369.074
Base-Backbone interact. energy: -0.438
local terms energy: -327.927129
where:
bonds (distance) C4'-P energy: -55.216
bonds (distance) P-C4' energy: -54.393
flat angles C4'-P-C4' energy: -72.068
flat angles P-C4'-P energy: -49.828
tors. eta vs tors. theta energy: -96.422
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -1225.136176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.136176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.438710 (E_RNA)
where:
Base-Base interactions energy: -884.354
where: short stacking energy: -373.903
Base-Backbone interact. energy: -0.416
local terms energy: -340.668855
where:
bonds (distance) C4'-P energy: -55.183
bonds (distance) P-C4' energy: -53.563
flat angles C4'-P-C4' energy: -75.563
flat angles P-C4'-P energy: -51.650
tors. eta vs tors. theta energy: -104.710
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -1194.719175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.719175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.316448 (E_RNA)
where:
Base-Base interactions energy: -872.653
where: short stacking energy: -366.658
Base-Backbone interact. energy: -0.535
local terms energy: -322.128637
where:
bonds (distance) C4'-P energy: -53.556
bonds (distance) P-C4' energy: -45.048
flat angles C4'-P-C4' energy: -72.694
flat angles P-C4'-P energy: -47.275
tors. eta vs tors. theta energy: -103.555
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: 3
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -1192.623040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.623040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.423890 (E_RNA)
where:
Base-Base interactions energy: -851.461
where: short stacking energy: -360.757
Base-Backbone interact. energy: -1.228
local terms energy: -340.735203
where:
bonds (distance) C4'-P energy: -38.287
bonds (distance) P-C4' energy: -62.528
flat angles C4'-P-C4' energy: -72.995
flat angles P-C4'-P energy: -59.055
tors. eta vs tors. theta energy: -107.870
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -1120.074226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.074226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.625610 (E_RNA)
where:
Base-Base interactions energy: -813.104
where: short stacking energy: -333.851
Base-Backbone interact. energy: -1.591
local terms energy: -306.930501
where:
bonds (distance) C4'-P energy: -52.526
bonds (distance) P-C4' energy: -48.718
flat angles C4'-P-C4' energy: -63.591
flat angles P-C4'-P energy: -44.518
tors. eta vs tors. theta energy: -97.577
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -1119.867360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.867360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.924196 (E_RNA)
where:
Base-Base interactions energy: -817.910
where: short stacking energy: -340.899
Base-Backbone interact. energy: -1.539
local terms energy: -301.475094
where:
bonds (distance) C4'-P energy: -50.345
bonds (distance) P-C4' energy: -38.671
flat angles C4'-P-C4' energy: -68.555
flat angles P-C4'-P energy: -48.153
tors. eta vs tors. theta energy: -95.752
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: 1
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -1043.002445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.002445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.092354 (E_RNA)
where:
Base-Base interactions energy: -743.939
where: short stacking energy: -300.424
Base-Backbone interact. energy: 0.309
local terms energy: -301.463156
where:
bonds (distance) C4'-P energy: -55.814
bonds (distance) P-C4' energy: -60.510
flat angles C4'-P-C4' energy: -60.660
flat angles P-C4'-P energy: -36.200
tors. eta vs tors. theta energy: -88.279
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -1035.435835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.435835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.619018 (E_RNA)
where:
Base-Base interactions energy: -758.478
where: short stacking energy: -304.772
Base-Backbone interact. energy: 0.451
local terms energy: -278.592536
where:
bonds (distance) C4'-P energy: -51.159
bonds (distance) P-C4' energy: -45.399
flat angles C4'-P-C4' energy: -57.911
flat angles P-C4'-P energy: -38.157
tors. eta vs tors. theta energy: -85.967
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -1012.612004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.612004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.273143 (E_RNA)
where:
Base-Base interactions energy: -734.023
where: short stacking energy: -302.036
Base-Backbone interact. energy: -0.096
local terms energy: -281.153547
where:
bonds (distance) C4'-P energy: -52.913
bonds (distance) P-C4' energy: -55.079
flat angles C4'-P-C4' energy: -54.349
flat angles P-C4'-P energy: -34.589
tors. eta vs tors. theta energy: -84.225
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1252.894917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.894917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.767486 (E_RNA)
where:
Base-Base interactions energy: -896.604
where: short stacking energy: -380.008
Base-Backbone interact. energy: 0.152
local terms energy: -357.315838
where:
bonds (distance) C4'-P energy: -58.793
bonds (distance) P-C4' energy: -59.781
flat angles C4'-P-C4' energy: -73.000
flat angles P-C4'-P energy: -51.132
tors. eta vs tors. theta energy: -114.609
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1237.989338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.989338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.301908 (E_RNA)
where:
Base-Base interactions energy: -890.551
where: short stacking energy: -365.206
Base-Backbone interact. energy: -0.569
local terms energy: -348.181223
where:
bonds (distance) C4'-P energy: -57.199
bonds (distance) P-C4' energy: -61.174
flat angles C4'-P-C4' energy: -73.972
flat angles P-C4'-P energy: -54.482
tors. eta vs tors. theta energy: -101.354
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -1198.918489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.918489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.271018 (E_RNA)
where:
Base-Base interactions energy: -848.779
where: short stacking energy: -358.092
Base-Backbone interact. energy: -0.160
local terms energy: -350.332283
where:
bonds (distance) C4'-P energy: -56.770
bonds (distance) P-C4' energy: -58.644
flat angles C4'-P-C4' energy: -76.702
flat angles P-C4'-P energy: -50.607
tors. eta vs tors. theta energy: -107.609
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -1200.834629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.834629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.607962 (E_RNA)
where:
Base-Base interactions energy: -871.888
where: short stacking energy: -368.358
Base-Backbone interact. energy: -0.441
local terms energy: -329.279610
where:
bonds (distance) C4'-P energy: -56.094
bonds (distance) P-C4' energy: -47.255
flat angles C4'-P-C4' energy: -71.704
flat angles P-C4'-P energy: -49.050
tors. eta vs tors. theta energy: -105.177
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -1170.326336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.326336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.011579 (E_RNA)
where:
Base-Base interactions energy: -838.917
where: short stacking energy: -344.591
Base-Backbone interact. energy: -0.332
local terms energy: -331.762655
where:
bonds (distance) C4'-P energy: -60.224
bonds (distance) P-C4' energy: -58.117
flat angles C4'-P-C4' energy: -69.915
flat angles P-C4'-P energy: -45.114
tors. eta vs tors. theta energy: -98.392
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: 8
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -1109.542372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.542372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.034895 (E_RNA)
where:
Base-Base interactions energy: -792.618
where: short stacking energy: -325.415
Base-Backbone interact. energy: -1.440
local terms energy: -316.976192
where:
bonds (distance) C4'-P energy: -48.736
bonds (distance) P-C4' energy: -60.506
flat angles C4'-P-C4' energy: -71.281
flat angles P-C4'-P energy: -46.855
tors. eta vs tors. theta energy: -89.597
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: 7, replica: 7
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -1127.251586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.251586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.867759 (E_RNA)
where:
Base-Base interactions energy: -832.553
where: short stacking energy: -362.896
Base-Backbone interact. energy: -1.801
local terms energy: -294.513018
where:
bonds (distance) C4'-P energy: -43.733
bonds (distance) P-C4' energy: -49.638
flat angles C4'-P-C4' energy: -63.435
flat angles P-C4'-P energy: -43.289
tors. eta vs tors. theta energy: -94.418
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: 8, replica: 1
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -1061.845376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.845376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.181462 (E_RNA)
where:
Base-Base interactions energy: -777.241
where: short stacking energy: -335.479
Base-Backbone interact. energy: 5.483
local terms energy: -291.424150
where:
bonds (distance) C4'-P energy: -46.393
bonds (distance) P-C4' energy: -57.142
flat angles C4'-P-C4' energy: -62.367
flat angles P-C4'-P energy: -37.394
tors. eta vs tors. theta energy: -88.129
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -1021.826879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.826879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.562250 (E_RNA)
where:
Base-Base interactions energy: -735.095
where: short stacking energy: -300.562
Base-Backbone interact. energy: -1.696
local terms energy: -286.771266
where:
bonds (distance) C4'-P energy: -52.850
bonds (distance) P-C4' energy: -47.085
flat angles C4'-P-C4' energy: -67.211
flat angles P-C4'-P energy: -42.139
tors. eta vs tors. theta energy: -77.486
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: 10, replica: 5
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -1005.775923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.775923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.118548 (E_RNA)
where:
Base-Base interactions energy: -735.592
where: short stacking energy: -311.269
Base-Backbone interact. energy: -0.737
local terms energy: -273.789285
where:
bonds (distance) C4'-P energy: -48.846
bonds (distance) P-C4' energy: -54.623
flat angles C4'-P-C4' energy: -60.023
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -84.785
Dist. restrs. and SS energy: 4.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1267.325122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.325122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.515245 (E_RNA)
where:
Base-Base interactions energy: -894.782
where: short stacking energy: -375.174
Base-Backbone interact. energy: -0.267
local terms energy: -372.466603
where:
bonds (distance) C4'-P energy: -67.875
bonds (distance) P-C4' energy: -61.408
flat angles C4'-P-C4' energy: -73.872
flat angles P-C4'-P energy: -56.603
tors. eta vs tors. theta energy: -112.708
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: 2, replica: 10
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1236.387395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.387395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.570300 (E_RNA)
where:
Base-Base interactions energy: -886.533
where: short stacking energy: -360.827
Base-Backbone interact. energy: -2.261
local terms energy: -348.776009
where:
bonds (distance) C4'-P energy: -60.323
bonds (distance) P-C4' energy: -63.943
flat angles C4'-P-C4' energy: -72.972
flat angles P-C4'-P energy: -49.238
tors. eta vs tors. theta energy: -102.300
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -1219.297377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.297377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.430865 (E_RNA)
where:
Base-Base interactions energy: -869.170
where: short stacking energy: -366.408
Base-Backbone interact. energy: -0.822
local terms energy: -350.438702
where:
bonds (distance) C4'-P energy: -50.325
bonds (distance) P-C4' energy: -68.745
flat angles C4'-P-C4' energy: -72.463
flat angles P-C4'-P energy: -48.636
tors. eta vs tors. theta energy: -110.270
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: 4, replica: 4
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -1208.628331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.628331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.019853 (E_RNA)
where:
Base-Base interactions energy: -867.624
where: short stacking energy: -364.429
Base-Backbone interact. energy: -1.353
local terms energy: -341.043102
where:
bonds (distance) C4'-P energy: -62.599
bonds (distance) P-C4' energy: -52.881
flat angles C4'-P-C4' energy: -67.796
flat angles P-C4'-P energy: -48.859
tors. eta vs tors. theta energy: -108.908
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: 5, replica: 3
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -1161.311288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.311288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.233079 (E_RNA)
where:
Base-Base interactions energy: -844.561
where: short stacking energy: -349.662
Base-Backbone interact. energy: -0.273
local terms energy: -317.398662
where:
bonds (distance) C4'-P energy: -53.131
bonds (distance) P-C4' energy: -52.382
flat angles C4'-P-C4' energy: -69.890
flat angles P-C4'-P energy: -42.551
tors. eta vs tors. theta energy: -99.446
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -1152.729841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.729841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.777416 (E_RNA)
where:
Base-Base interactions energy: -829.109
where: short stacking energy: -349.644
Base-Backbone interact. energy: -0.624
local terms energy: -324.044122
where:
bonds (distance) C4'-P energy: -48.118
bonds (distance) P-C4' energy: -51.735
flat angles C4'-P-C4' energy: -71.333
flat angles P-C4'-P energy: -51.045
tors. eta vs tors. theta energy: -101.813
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: 8
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -1091.888797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.888797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.808540 (E_RNA)
where:
Base-Base interactions energy: -776.128
where: short stacking energy: -331.614
Base-Backbone interact. energy: 2.745
local terms energy: -320.425389
where:
bonds (distance) C4'-P energy: -62.335
bonds (distance) P-C4' energy: -66.763
flat angles C4'-P-C4' energy: -60.048
flat angles P-C4'-P energy: -35.684
tors. eta vs tors. theta energy: -95.596
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: 1
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -1065.366727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.366727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.570375 (E_RNA)
where:
Base-Base interactions energy: -763.613
where: short stacking energy: -321.950
Base-Backbone interact. energy: 0.328
local terms energy: -303.285536
where:
bonds (distance) C4'-P energy: -55.448
bonds (distance) P-C4' energy: -54.746
flat angles C4'-P-C4' energy: -59.450
flat angles P-C4'-P energy: -41.743
tors. eta vs tors. theta energy: -91.899
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -974.585197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.585197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.116125 (E_RNA)
where:
Base-Base interactions energy: -695.250
where: short stacking energy: -284.773
Base-Backbone interact. energy: -0.003
local terms energy: -285.863888
where:
bonds (distance) C4'-P energy: -58.407
bonds (distance) P-C4' energy: -47.252
flat angles C4'-P-C4' energy: -51.682
flat angles P-C4'-P energy: -46.851
tors. eta vs tors. theta energy: -81.673
Dist. restrs. and SS energy: 6.531 (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: 5
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -990.116998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.116998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.602440 (E_RNA)
where:
Base-Base interactions energy: -718.108
where: short stacking energy: -283.348
Base-Backbone interact. energy: 0.759
local terms energy: -277.253291
where:
bonds (distance) C4'-P energy: -50.830
bonds (distance) P-C4' energy: -53.975
flat angles C4'-P-C4' energy: -58.246
flat angles P-C4'-P energy: -39.309
tors. eta vs tors. theta energy: -74.892
Dist. restrs. and SS energy: 4.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1262.753594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.753594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.353833 (E_RNA)
where:
Base-Base interactions energy: -910.338
where: short stacking energy: -375.328
Base-Backbone interact. energy: 0.629
local terms energy: -353.644951
where:
bonds (distance) C4'-P energy: -63.448
bonds (distance) P-C4' energy: -66.094
flat angles C4'-P-C4' energy: -72.184
flat angles P-C4'-P energy: -51.210
tors. eta vs tors. theta energy: -100.710
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1251.296441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.296441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.931573 (E_RNA)
where:
Base-Base interactions energy: -889.190
where: short stacking energy: -368.665
Base-Backbone interact. energy: -0.473
local terms energy: -362.268658
where:
bonds (distance) C4'-P energy: -58.624
bonds (distance) P-C4' energy: -56.757
flat angles C4'-P-C4' energy: -76.975
flat angles P-C4'-P energy: -52.856
tors. eta vs tors. theta energy: -117.056
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: 2
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -1223.962840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.962840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.359921 (E_RNA)
where:
Base-Base interactions energy: -866.597
where: short stacking energy: -358.840
Base-Backbone interact. energy: -0.567
local terms energy: -357.195649
where:
bonds (distance) C4'-P energy: -73.127
bonds (distance) P-C4' energy: -56.564
flat angles C4'-P-C4' energy: -73.732
flat angles P-C4'-P energy: -47.136
tors. eta vs tors. theta energy: -106.637
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: 4, replica: 4
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -1209.411140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.411140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.078429 (E_RNA)
where:
Base-Base interactions energy: -886.012
where: short stacking energy: -371.579
Base-Backbone interact. energy: 0.781
local terms energy: -324.847708
where:
bonds (distance) C4'-P energy: -50.880
bonds (distance) P-C4' energy: -63.510
flat angles C4'-P-C4' energy: -64.657
flat angles P-C4'-P energy: -45.982
tors. eta vs tors. theta energy: -99.819
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: 3
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -1186.231617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.231617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.973593 (E_RNA)
where:
Base-Base interactions energy: -845.047
where: short stacking energy: -360.536
Base-Backbone interact. energy: -0.187
local terms energy: -341.739310
where:
bonds (distance) C4'-P energy: -57.470
bonds (distance) P-C4' energy: -62.219
flat angles C4'-P-C4' energy: -69.541
flat angles P-C4'-P energy: -49.707
tors. eta vs tors. theta energy: -102.803
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -1134.183349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.183349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.367870 (E_RNA)
where:
Base-Base interactions energy: -809.438
where: short stacking energy: -357.046
Base-Backbone interact. energy: -1.310
local terms energy: -324.620444
where:
bonds (distance) C4'-P energy: -52.560
bonds (distance) P-C4' energy: -56.255
flat angles C4'-P-C4' energy: -72.101
flat angles P-C4'-P energy: -41.525
tors. eta vs tors. theta energy: -102.179
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -1089.165915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.165915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.344395 (E_RNA)
where:
Base-Base interactions energy: -783.593
where: short stacking energy: -326.285
Base-Backbone interact. energy: -0.010
local terms energy: -308.741236
where:
bonds (distance) C4'-P energy: -52.884
bonds (distance) P-C4' energy: -56.736
flat angles C4'-P-C4' energy: -61.837
flat angles P-C4'-P energy: -42.869
tors. eta vs tors. theta energy: -94.414
Dist. restrs. and SS energy: 3.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -1072.908173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.908173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.373698 (E_RNA)
where:
Base-Base interactions energy: -757.723
where: short stacking energy: -317.588
Base-Backbone interact. energy: 4.645
local terms energy: -321.296006
where:
bonds (distance) C4'-P energy: -56.950
bonds (distance) P-C4' energy: -62.806
flat angles C4'-P-C4' energy: -69.011
flat angles P-C4'-P energy: -37.511
tors. eta vs tors. theta energy: -95.018
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -996.395462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.395462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.315866 (E_RNA)
where:
Base-Base interactions energy: -728.993
where: short stacking energy: -282.752
Base-Backbone interact. energy: 1.270
local terms energy: -277.593129
where:
bonds (distance) C4'-P energy: -52.483
bonds (distance) P-C4' energy: -43.493
flat angles C4'-P-C4' energy: -55.142
flat angles P-C4'-P energy: -46.757
tors. eta vs tors. theta energy: -79.718
Dist. restrs. and SS energy: 8.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -1000.218122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.218122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.472870 (E_RNA)
where:
Base-Base interactions energy: -733.773
where: short stacking energy: -297.365
Base-Backbone interact. energy: -0.765
local terms energy: -268.935093
where:
bonds (distance) C4'-P energy: -47.818
bonds (distance) P-C4' energy: -44.083
flat angles C4'-P-C4' energy: -54.774
flat angles P-C4'-P energy: -38.249
tors. eta vs tors. theta energy: -84.011
Dist. restrs. and SS energy: 3.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1251.295390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.295390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.493183 (E_RNA)
where:
Base-Base interactions energy: -910.479
where: short stacking energy: -360.528
Base-Backbone interact. energy: -1.253
local terms energy: -340.761008
where:
bonds (distance) C4'-P energy: -61.393
bonds (distance) P-C4' energy: -61.269
flat angles C4'-P-C4' energy: -73.488
flat angles P-C4'-P energy: -45.965
tors. eta vs tors. theta energy: -98.645
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1253.683434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.683434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.660395 (E_RNA)
where:
Base-Base interactions energy: -893.482
where: short stacking energy: -389.181
Base-Backbone interact. energy: -1.310
local terms energy: -359.868877
where:
bonds (distance) C4'-P energy: -59.463
bonds (distance) P-C4' energy: -58.508
flat angles C4'-P-C4' energy: -73.023
flat angles P-C4'-P energy: -56.094
tors. eta vs tors. theta energy: -112.780
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: 3, replica: 6
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -1229.457975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.457975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.328451 (E_RNA)
where:
Base-Base interactions energy: -893.438
where: short stacking energy: -387.966
Base-Backbone interact. energy: -0.771
local terms energy: -336.119390
where:
bonds (distance) C4'-P energy: -54.639
bonds (distance) P-C4' energy: -57.850
flat angles C4'-P-C4' energy: -72.791
flat angles P-C4'-P energy: -41.575
tors. eta vs tors. theta energy: -109.264
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: 4, replica: 3
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -1193.473469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.473469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.909444 (E_RNA)
where:
Base-Base interactions energy: -857.467
where: short stacking energy: -354.733
Base-Backbone interact. energy: -0.362
local terms energy: -336.080467
where:
bonds (distance) C4'-P energy: -57.450
bonds (distance) P-C4' energy: -58.019
flat angles C4'-P-C4' energy: -75.090
flat angles P-C4'-P energy: -43.156
tors. eta vs tors. theta energy: -102.364
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: 4
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -1166.514299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.514299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.588626 (E_RNA)
where:
Base-Base interactions energy: -851.045
where: short stacking energy: -363.087
Base-Backbone interact. energy: -0.938
local terms energy: -315.605244
where:
bonds (distance) C4'-P energy: -56.174
bonds (distance) P-C4' energy: -43.748
flat angles C4'-P-C4' energy: -73.133
flat angles P-C4'-P energy: -40.142
tors. eta vs tors. theta energy: -102.408
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: 7
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -1127.415312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.415312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.936222 (E_RNA)
where:
Base-Base interactions energy: -826.028
where: short stacking energy: -352.057
Base-Backbone interact. energy: -1.521
local terms energy: -301.387233
where:
bonds (distance) C4'-P energy: -42.166
bonds (distance) P-C4' energy: -53.053
flat angles C4'-P-C4' energy: -58.395
flat angles P-C4'-P energy: -47.009
tors. eta vs tors. theta energy: -100.763
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -1098.865173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.865173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.374481 (E_RNA)
where:
Base-Base interactions energy: -780.498
where: short stacking energy: -313.179
Base-Backbone interact. energy: -0.854
local terms energy: -319.022781
where:
bonds (distance) C4'-P energy: -60.005
bonds (distance) P-C4' energy: -51.337
flat angles C4'-P-C4' energy: -64.987
flat angles P-C4'-P energy: -44.181
tors. eta vs tors. theta energy: -98.512
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -1062.403049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.403049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.577941 (E_RNA)
where:
Base-Base interactions energy: -767.586
where: short stacking energy: -322.516
Base-Backbone interact. energy: -0.095
local terms energy: -295.897465
where:
bonds (distance) C4'-P energy: -46.969
bonds (distance) P-C4' energy: -58.984
flat angles C4'-P-C4' energy: -60.734
flat angles P-C4'-P energy: -40.476
tors. eta vs tors. theta energy: -88.735
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -991.433788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.433788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.635243 (E_RNA)
where:
Base-Base interactions energy: -739.145
where: short stacking energy: -303.385
Base-Backbone interact. energy: -0.729
local terms energy: -261.761166
where:
bonds (distance) C4'-P energy: -45.530
bonds (distance) P-C4' energy: -38.486
flat angles C4'-P-C4' energy: -53.369
flat angles P-C4'-P energy: -41.946
tors. eta vs tors. theta energy: -82.430
Dist. restrs. and SS energy: 10.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -982.416740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.416740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.472555 (E_RNA)
where:
Base-Base interactions energy: -712.321
where: short stacking energy: -285.932
Base-Backbone interact. energy: -0.780
local terms energy: -270.371393
where:
bonds (distance) C4'-P energy: -48.872
bonds (distance) P-C4' energy: -43.595
flat angles C4'-P-C4' energy: -58.652
flat angles P-C4'-P energy: -36.410
tors. eta vs tors. theta energy: -82.843
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: 1, replica: 10
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1266.141725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.141725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.012423 (E_RNA)
where:
Base-Base interactions energy: -909.626
where: short stacking energy: -369.880
Base-Backbone interact. energy: -0.707
local terms energy: -356.679893
where:
bonds (distance) C4'-P energy: -67.169
bonds (distance) P-C4' energy: -64.011
flat angles C4'-P-C4' energy: -75.804
flat angles P-C4'-P energy: -44.454
tors. eta vs tors. theta energy: -105.241
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -1242.485373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.485373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.265676 (E_RNA)
where:
Base-Base interactions energy: -874.882
where: short stacking energy: -368.988
Base-Backbone interact. energy: -1.162
local terms energy: -367.221494
where:
bonds (distance) C4'-P energy: -63.863
bonds (distance) P-C4' energy: -67.333
flat angles C4'-P-C4' energy: -73.350
flat angles P-C4'-P energy: -55.454
tors. eta vs tors. theta energy: -107.222
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: 3, replica: 6
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -1223.134683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.134683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.703646 (E_RNA)
where:
Base-Base interactions energy: -872.563
where: short stacking energy: -379.046
Base-Backbone interact. energy: -0.531
local terms energy: -350.609635
where:
bonds (distance) C4'-P energy: -54.676
bonds (distance) P-C4' energy: -57.737
flat angles C4'-P-C4' energy: -73.588
flat angles P-C4'-P energy: -53.348
tors. eta vs tors. theta energy: -111.261
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: 3
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -1201.988163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.988163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.516517 (E_RNA)
where:
Base-Base interactions energy: -870.462
where: short stacking energy: -362.159
Base-Backbone interact. energy: -0.496
local terms energy: -331.558489
where:
bonds (distance) C4'-P energy: -63.861
bonds (distance) P-C4' energy: -53.362
flat angles C4'-P-C4' energy: -70.555
flat angles P-C4'-P energy: -41.631
tors. eta vs tors. theta energy: -102.149
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -1159.002561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.002561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.944255 (E_RNA)
where:
Base-Base interactions energy: -836.634
where: short stacking energy: -344.628
Base-Backbone interact. energy: 1.285
local terms energy: -324.594786
where:
bonds (distance) C4'-P energy: -53.841
bonds (distance) P-C4' energy: -53.488
flat angles C4'-P-C4' energy: -60.727
flat angles P-C4'-P energy: -57.826
tors. eta vs tors. theta energy: -98.713
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: 7
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -1114.692615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.449837 (E_RNA)
where:
Base-Base interactions energy: -814.542
where: short stacking energy: -349.224
Base-Backbone interact. energy: 0.238
local terms energy: -301.145897
where:
bonds (distance) C4'-P energy: -45.775
bonds (distance) P-C4' energy: -40.332
flat angles C4'-P-C4' energy: -58.813
flat angles P-C4'-P energy: -53.719
tors. eta vs tors. theta energy: -102.507
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: 7, replica: 1
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -1067.732308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.732308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.423139 (E_RNA)
where:
Base-Base interactions energy: -761.917
where: short stacking energy: -319.686
Base-Backbone interact. energy: 0.000
local terms energy: -308.506382
where:
bonds (distance) C4'-P energy: -50.402
bonds (distance) P-C4' energy: -55.800
flat angles C4'-P-C4' energy: -58.455
flat angles P-C4'-P energy: -51.523
tors. eta vs tors. theta energy: -92.326
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: 8
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -1095.949191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.949191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.722241 (E_RNA)
where:
Base-Base interactions energy: -813.087
where: short stacking energy: -335.448
Base-Backbone interact. energy: 2.747
local terms energy: -287.382651
where:
bonds (distance) C4'-P energy: -42.878
bonds (distance) P-C4' energy: -54.089
flat angles C4'-P-C4' energy: -62.605
flat angles P-C4'-P energy: -35.933
tors. eta vs tors. theta energy: -91.878
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: 9, replica: 9
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -1044.766278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.766278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.023475 (E_RNA)
where:
Base-Base interactions energy: -749.404
where: short stacking energy: -296.281
Base-Backbone interact. energy: -0.092
local terms energy: -296.527327
where:
bonds (distance) C4'-P energy: -52.024
bonds (distance) P-C4' energy: -52.141
flat angles C4'-P-C4' energy: -61.226
flat angles P-C4'-P energy: -45.620
tors. eta vs tors. theta energy: -85.516
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -990.418198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.418198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.654977 (E_RNA)
where:
Base-Base interactions energy: -728.784
where: short stacking energy: -295.990
Base-Backbone interact. energy: -0.411
local terms energy: -266.459773
where:
bonds (distance) C4'-P energy: -49.279
bonds (distance) P-C4' energy: -47.399
flat angles C4'-P-C4' energy: -46.153
flat angles P-C4'-P energy: -35.627
tors. eta vs tors. theta energy: -88.001
Dist. restrs. and SS energy: 5.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1274.972564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.972564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.795764 (E_RNA)
where:
Base-Base interactions energy: -928.134
where: short stacking energy: -379.759
Base-Backbone interact. energy: 1.839
local terms energy: -349.500749
where:
bonds (distance) C4'-P energy: -68.222
bonds (distance) P-C4' energy: -52.454
flat angles C4'-P-C4' energy: -78.586
flat angles P-C4'-P energy: -47.151
tors. eta vs tors. theta energy: -103.088
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: 6
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -1234.365443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.365443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.242183 (E_RNA)
where:
Base-Base interactions energy: -873.506
where: short stacking energy: -376.943
Base-Backbone interact. energy: -0.073
local terms energy: -361.662859
where:
bonds (distance) C4'-P energy: -63.744
bonds (distance) P-C4' energy: -58.491
flat angles C4'-P-C4' energy: -70.350
flat angles P-C4'-P energy: -52.518
tors. eta vs tors. theta energy: -116.560
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -1216.137918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.137918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.740504 (E_RNA)
where:
Base-Base interactions energy: -882.456
where: short stacking energy: -386.519
Base-Backbone interact. energy: -1.022
local terms energy: -333.262450
where:
bonds (distance) C4'-P energy: -50.830
bonds (distance) P-C4' energy: -60.794
flat angles C4'-P-C4' energy: -72.657
flat angles P-C4'-P energy: -38.759
tors. eta vs tors. theta energy: -110.222
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: 4, replica: 4
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -1189.174217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.174217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.665193 (E_RNA)
where:
Base-Base interactions energy: -858.883
where: short stacking energy: -367.873
Base-Backbone interact. energy: 0.067
local terms energy: -330.848852
where:
bonds (distance) C4'-P energy: -52.369
bonds (distance) P-C4' energy: -61.730
flat angles C4'-P-C4' energy: -65.576
flat angles P-C4'-P energy: -47.400
tors. eta vs tors. theta energy: -103.774
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -1175.784248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.784248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.296111 (E_RNA)
where:
Base-Base interactions energy: -832.951
where: short stacking energy: -360.734
Base-Backbone interact. energy: -0.720
local terms energy: -343.624736
where:
bonds (distance) C4'-P energy: -52.397
bonds (distance) P-C4' energy: -60.127
flat angles C4'-P-C4' energy: -71.988
flat angles P-C4'-P energy: -50.171
tors. eta vs tors. theta energy: -108.942
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: 6, replica: 7
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -1138.098466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.098466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.322263 (E_RNA)
where:
Base-Base interactions energy: -820.941
where: short stacking energy: -343.396
Base-Backbone interact. energy: -0.487
local terms energy: -317.894101
where:
bonds (distance) C4'-P energy: -56.689
bonds (distance) P-C4' energy: -52.008
flat angles C4'-P-C4' energy: -65.742
flat angles P-C4'-P energy: -46.857
tors. eta vs tors. theta energy: -96.599
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: 7, replica: 1
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -1055.886857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.886857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.202945 (E_RNA)
where:
Base-Base interactions energy: -764.973
where: short stacking energy: -323.845
Base-Backbone interact. energy: 0.917
local terms energy: -294.146981
where:
bonds (distance) C4'-P energy: -49.771
bonds (distance) P-C4' energy: -50.862
flat angles C4'-P-C4' energy: -61.013
flat angles P-C4'-P energy: -38.487
tors. eta vs tors. theta energy: -94.014
Dist. restrs. and SS energy: 2.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -1079.028287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.028287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.418408 (E_RNA)
where:
Base-Base interactions energy: -792.728
where: short stacking energy: -318.761
Base-Backbone interact. energy: 3.075
local terms energy: -290.766000
where:
bonds (distance) C4'-P energy: -47.404
bonds (distance) P-C4' energy: -60.443
flat angles C4'-P-C4' energy: -61.531
flat angles P-C4'-P energy: -34.081
tors. eta vs tors. theta energy: -87.306
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -1050.776400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.776400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.652864 (E_RNA)
where:
Base-Base interactions energy: -769.749
where: short stacking energy: -307.024
Base-Backbone interact. energy: -3.241
local terms energy: -280.663358
where:
bonds (distance) C4'-P energy: -51.334
bonds (distance) P-C4' energy: -43.074
flat angles C4'-P-C4' energy: -60.711
flat angles P-C4'-P energy: -42.330
tors. eta vs tors. theta energy: -83.214
Dist. restrs. and SS energy: 2.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -984.612052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.612052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.859542 (E_RNA)
where:
Base-Base interactions energy: -734.540
where: short stacking energy: -291.127
Base-Backbone interact. energy: 0.494
local terms energy: -260.813485
where:
bonds (distance) C4'-P energy: -46.766
bonds (distance) P-C4' energy: -43.321
flat angles C4'-P-C4' energy: -58.612
flat angles P-C4'-P energy: -37.699
tors. eta vs tors. theta energy: -74.415
Dist. restrs. and SS energy: 10.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1270.230829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.230829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.804355 (E_RNA)
where:
Base-Base interactions energy: -911.159
where: short stacking energy: -366.972
Base-Backbone interact. energy: -2.548
local terms energy: -357.097432
where:
bonds (distance) C4'-P energy: -66.166
bonds (distance) P-C4' energy: -55.850
flat angles C4'-P-C4' energy: -75.684
flat angles P-C4'-P energy: -55.493
tors. eta vs tors. theta energy: -103.904
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: 6
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -1245.919266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.919266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.053812 (E_RNA)
where:
Base-Base interactions energy: -891.598
where: short stacking energy: -379.316
Base-Backbone interact. energy: -1.288
local terms energy: -354.167807
where:
bonds (distance) C4'-P energy: -55.997
bonds (distance) P-C4' energy: -65.578
flat angles C4'-P-C4' energy: -67.841
flat angles P-C4'-P energy: -50.035
tors. eta vs tors. theta energy: -114.716
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -1210.966015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.966015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.654804 (E_RNA)
where:
Base-Base interactions energy: -866.463
where: short stacking energy: -362.364
Base-Backbone interact. energy: -0.197
local terms energy: -344.994036
where:
bonds (distance) C4'-P energy: -58.246
bonds (distance) P-C4' energy: -53.535
flat angles C4'-P-C4' energy: -74.035
flat angles P-C4'-P energy: -53.555
tors. eta vs tors. theta energy: -105.623
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: 2
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -1210.628171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.628171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.147614 (E_RNA)
where:
Base-Base interactions energy: -884.357
where: short stacking energy: -373.365
Base-Backbone interact. energy: -0.079
local terms energy: -326.711718
where:
bonds (distance) C4'-P energy: -45.553
bonds (distance) P-C4' energy: -57.505
flat angles C4'-P-C4' energy: -66.777
flat angles P-C4'-P energy: -47.260
tors. eta vs tors. theta energy: -109.617
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -1165.898861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.898861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.723158 (E_RNA)
where:
Base-Base interactions energy: -844.970
where: short stacking energy: -360.186
Base-Backbone interact. energy: -0.429
local terms energy: -321.324217
where:
bonds (distance) C4'-P energy: -61.043
bonds (distance) P-C4' energy: -47.034
flat angles C4'-P-C4' energy: -67.668
flat angles P-C4'-P energy: -42.913
tors. eta vs tors. theta energy: -102.667
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: 6, replica: 7
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -1157.849040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.849040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.012206 (E_RNA)
where:
Base-Base interactions energy: -827.335
where: short stacking energy: -362.483
Base-Backbone interact. energy: -0.048
local terms energy: -331.629218
where:
bonds (distance) C4'-P energy: -46.441
bonds (distance) P-C4' energy: -61.049
flat angles C4'-P-C4' energy: -65.430
flat angles P-C4'-P energy: -52.297
tors. eta vs tors. theta energy: -106.412
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: 9
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -1075.668785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.668785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.646341 (E_RNA)
where:
Base-Base interactions energy: -777.012
where: short stacking energy: -321.098
Base-Backbone interact. energy: 0.570
local terms energy: -301.204637
where:
bonds (distance) C4'-P energy: -48.746
bonds (distance) P-C4' energy: -59.845
flat angles C4'-P-C4' energy: -60.761
flat angles P-C4'-P energy: -39.115
tors. eta vs tors. theta energy: -92.738
Dist. restrs. and SS energy: 1.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -1032.148176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.148176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.381565 (E_RNA)
where:
Base-Base interactions energy: -748.843
where: short stacking energy: -287.907
Base-Backbone interact. energy: 2.384
local terms energy: -289.923468
where:
bonds (distance) C4'-P energy: -52.362
bonds (distance) P-C4' energy: -59.680
flat angles C4'-P-C4' energy: -55.825
flat angles P-C4'-P energy: -36.348
tors. eta vs tors. theta energy: -85.709
Dist. restrs. and SS energy: 4.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -1012.477009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.477009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.857459 (E_RNA)
where:
Base-Base interactions energy: -748.914
where: short stacking energy: -304.529
Base-Backbone interact. energy: 1.927
local terms energy: -271.870490
where:
bonds (distance) C4'-P energy: -41.914
bonds (distance) P-C4' energy: -46.253
flat angles C4'-P-C4' energy: -61.539
flat angles P-C4'-P energy: -38.925
tors. eta vs tors. theta energy: -83.239
Dist. restrs. and SS energy: 6.380 (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: 8
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -1011.804480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.804480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.498151 (E_RNA)
where:
Base-Base interactions energy: -740.704
where: short stacking energy: -302.636
Base-Backbone interact. energy: 1.188
local terms energy: -273.982166
where:
bonds (distance) C4'-P energy: -43.255
bonds (distance) P-C4' energy: -51.374
flat angles C4'-P-C4' energy: -54.218
flat angles P-C4'-P energy: -37.673
tors. eta vs tors. theta energy: -87.462
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1264.394582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.394582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.642591 (E_RNA)
where:
Base-Base interactions energy: -915.219
where: short stacking energy: -374.669
Base-Backbone interact. energy: -2.096
local terms energy: -348.326766
where:
bonds (distance) C4'-P energy: -58.963
bonds (distance) P-C4' energy: -62.003
flat angles C4'-P-C4' energy: -77.885
flat angles P-C4'-P energy: -44.212
tors. eta vs tors. theta energy: -105.265
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: 2, replica: 6
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1235.580940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.580940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.261275 (E_RNA)
where:
Base-Base interactions energy: -896.371
where: short stacking energy: -373.303
Base-Backbone interact. energy: 1.205
local terms energy: -341.095431
where:
bonds (distance) C4'-P energy: -55.819
bonds (distance) P-C4' energy: -49.256
flat angles C4'-P-C4' energy: -74.192
flat angles P-C4'-P energy: -48.967
tors. eta vs tors. theta energy: -112.862
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: 4
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -1197.879188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.879188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.447882 (E_RNA)
where:
Base-Base interactions energy: -861.185
where: short stacking energy: -358.658
Base-Backbone interact. energy: -0.190
local terms energy: -337.072365
where:
bonds (distance) C4'-P energy: -56.263
bonds (distance) P-C4' energy: -54.954
flat angles C4'-P-C4' energy: -73.828
flat angles P-C4'-P energy: -50.412
tors. eta vs tors. theta energy: -101.615
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: 2
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -1191.637603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.637603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.519039 (E_RNA)
where:
Base-Base interactions energy: -861.953
where: short stacking energy: -365.137
Base-Backbone interact. energy: 2.636
local terms energy: -333.202037
where:
bonds (distance) C4'-P energy: -53.104
bonds (distance) P-C4' energy: -57.617
flat angles C4'-P-C4' energy: -68.625
flat angles P-C4'-P energy: -46.182
tors. eta vs tors. theta energy: -107.673
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: 5, replica: 3
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -1204.766268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.766268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.955384 (E_RNA)
where:
Base-Base interactions energy: -867.739
where: short stacking energy: -379.878
Base-Backbone interact. energy: 0.030
local terms energy: -338.246260
where:
bonds (distance) C4'-P energy: -49.668
bonds (distance) P-C4' energy: -55.339
flat angles C4'-P-C4' energy: -70.529
flat angles P-C4'-P energy: -49.934
tors. eta vs tors. theta energy: -112.777
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -1103.651865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.651865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.952353 (E_RNA)
where:
Base-Base interactions energy: -809.324
where: short stacking energy: -333.045
Base-Backbone interact. energy: 0.048
local terms energy: -294.676258
where:
bonds (distance) C4'-P energy: -34.422
bonds (distance) P-C4' energy: -44.798
flat angles C4'-P-C4' energy: -68.437
flat angles P-C4'-P energy: -49.368
tors. eta vs tors. theta energy: -97.651
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: 7, replica: 7
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -1141.356496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.356496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.001869 (E_RNA)
where:
Base-Base interactions energy: -805.129
where: short stacking energy: -335.146
Base-Backbone interact. energy: -0.420
local terms energy: -337.453248
where:
bonds (distance) C4'-P energy: -57.677
bonds (distance) P-C4' energy: -60.445
flat angles C4'-P-C4' energy: -63.640
flat angles P-C4'-P energy: -51.176
tors. eta vs tors. theta energy: -104.515
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -1040.989436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.989436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.227644 (E_RNA)
where:
Base-Base interactions energy: -749.993
where: short stacking energy: -324.499
Base-Backbone interact. energy: -1.219
local terms energy: -294.016215
where:
bonds (distance) C4'-P energy: -38.863
bonds (distance) P-C4' energy: -53.323
flat angles C4'-P-C4' energy: -63.712
flat angles P-C4'-P energy: -43.103
tors. eta vs tors. theta energy: -95.016
Dist. restrs. and SS energy: 4.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -1014.835695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.835695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.966862 (E_RNA)
where:
Base-Base interactions energy: -739.228
where: short stacking energy: -312.778
Base-Backbone interact. energy: -0.652
local terms energy: -280.086085
where:
bonds (distance) C4'-P energy: -45.959
bonds (distance) P-C4' energy: -52.182
flat angles C4'-P-C4' energy: -62.381
flat angles P-C4'-P energy: -31.920
tors. eta vs tors. theta energy: -87.643
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: 8
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -965.793244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.793244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.460681 (E_RNA)
where:
Base-Base interactions energy: -705.949
where: short stacking energy: -297.889
Base-Backbone interact. energy: -1.330
local terms energy: -267.181579
where:
bonds (distance) C4'-P energy: -46.098
bonds (distance) P-C4' energy: -45.370
flat angles C4'-P-C4' energy: -49.618
flat angles P-C4'-P energy: -41.317
tors. eta vs tors. theta energy: -84.779
Dist. restrs. and SS energy: 8.667 (S_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: 312
Temperature: 0.900000
Total energy: -1266.411867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.411867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.807455 (E_RNA)
where:
Base-Base interactions energy: -926.965
where: short stacking energy: -372.812
Base-Backbone interact. energy: -2.468
local terms energy: -337.373801
where:
bonds (distance) C4'-P energy: -58.737
bonds (distance) P-C4' energy: -51.815
flat angles C4'-P-C4' energy: -71.913
flat angles P-C4'-P energy: -55.374
tors. eta vs tors. theta energy: -99.535
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: 6
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -1251.394174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.394174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.795241 (E_RNA)
where:
Base-Base interactions energy: -899.206
where: short stacking energy: -379.082
Base-Backbone interact. energy: -1.077
local terms energy: -351.511968
where:
bonds (distance) C4'-P energy: -62.864
bonds (distance) P-C4' energy: -59.674
flat angles C4'-P-C4' energy: -63.738
flat angles P-C4'-P energy: -53.841
tors. eta vs tors. theta energy: -111.396
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: 3, replica: 2
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -1226.981582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.981582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.213372 (E_RNA)
where:
Base-Base interactions energy: -872.450
where: short stacking energy: -370.441
Base-Backbone interact. energy: 0.223
local terms energy: -355.986651
where:
bonds (distance) C4'-P energy: -56.589
bonds (distance) P-C4' energy: -61.096
flat angles C4'-P-C4' energy: -71.592
flat angles P-C4'-P energy: -58.972
tors. eta vs tors. theta energy: -107.737
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: 4
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -1198.618228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.618228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.559853 (E_RNA)
where:
Base-Base interactions energy: -858.780
where: short stacking energy: -367.143
Base-Backbone interact. energy: -0.862
local terms energy: -339.918392
where:
bonds (distance) C4'-P energy: -60.175
bonds (distance) P-C4' energy: -56.950
flat angles C4'-P-C4' energy: -72.773
flat angles P-C4'-P energy: -44.999
tors. eta vs tors. theta energy: -105.021
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: 3
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -1168.655634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.655634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.267230 (E_RNA)
where:
Base-Base interactions energy: -843.030
where: short stacking energy: -356.427
Base-Backbone interact. energy: 0.463
local terms energy: -326.700612
where:
bonds (distance) C4'-P energy: -50.004
bonds (distance) P-C4' energy: -57.829
flat angles C4'-P-C4' energy: -66.576
flat angles P-C4'-P energy: -43.898
tors. eta vs tors. theta energy: -108.394
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: 6, replica: 9
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -1094.058680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.058680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.520555 (E_RNA)
where:
Base-Base interactions energy: -772.857
where: short stacking energy: -313.717
Base-Backbone interact. energy: -2.355
local terms energy: -320.307856
where:
bonds (distance) C4'-P energy: -57.772
bonds (distance) P-C4' energy: -54.344
flat angles C4'-P-C4' energy: -68.941
flat angles P-C4'-P energy: -49.523
tors. eta vs tors. theta energy: -89.728
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -1135.710220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.710220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.792708 (E_RNA)
where:
Base-Base interactions energy: -814.996
where: short stacking energy: -352.260
Base-Backbone interact. energy: -1.793
local terms energy: -321.004012
where:
bonds (distance) C4'-P energy: -48.386
bonds (distance) P-C4' energy: -54.765
flat angles C4'-P-C4' energy: -68.639
flat angles P-C4'-P energy: -46.395
tors. eta vs tors. theta energy: -102.819
Dist. restrs. and SS energy: 2.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -1040.937073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.937073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.503420 (E_RNA)
where:
Base-Base interactions energy: -768.488
where: short stacking energy: -311.283
Base-Backbone interact. energy: 4.876
local terms energy: -282.890876
where:
bonds (distance) C4'-P energy: -47.584
bonds (distance) P-C4' energy: -51.623
flat angles C4'-P-C4' energy: -56.335
flat angles P-C4'-P energy: -40.813
tors. eta vs tors. theta energy: -86.536
Dist. restrs. and SS energy: 5.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -1035.093368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.093368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.651058 (E_RNA)
where:
Base-Base interactions energy: -747.899
where: short stacking energy: -304.256
Base-Backbone interact. energy: -0.829
local terms energy: -287.923662
where:
bonds (distance) C4'-P energy: -50.085
bonds (distance) P-C4' energy: -59.893
flat angles C4'-P-C4' energy: -55.282
flat angles P-C4'-P energy: -36.405
tors. eta vs tors. theta energy: -86.259
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -985.820108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.820108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.749589 (E_RNA)
where:
Base-Base interactions energy: -715.723
where: short stacking energy: -294.278
Base-Backbone interact. energy: -1.039
local terms energy: -272.987201
where:
bonds (distance) C4'-P energy: -47.977
bonds (distance) P-C4' energy: -48.358
flat angles C4'-P-C4' energy: -56.496
flat angles P-C4'-P energy: -36.652
tors. eta vs tors. theta energy: -83.504
Dist. restrs. and SS energy: 3.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1254.664600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.664600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.694903 (E_RNA)
where:
Base-Base interactions energy: -899.030
where: short stacking energy: -370.921
Base-Backbone interact. energy: 1.705
local terms energy: -359.370469
where:
bonds (distance) C4'-P energy: -62.113
bonds (distance) P-C4' energy: -68.582
flat angles C4'-P-C4' energy: -73.558
flat angles P-C4'-P energy: -53.601
tors. eta vs tors. theta energy: -101.517
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: 2, replica: 2
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -1252.953891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.953891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.726809 (E_RNA)
where:
Base-Base interactions energy: -900.891
where: short stacking energy: -398.764
Base-Backbone interact. energy: -0.417
local terms energy: -352.419072
where:
bonds (distance) C4'-P energy: -57.145
bonds (distance) P-C4' energy: -63.033
flat angles C4'-P-C4' energy: -69.757
flat angles P-C4'-P energy: -54.484
tors. eta vs tors. theta energy: -108.000
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: 313
Temperature: 1.000000
Total energy: -1220.353008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.353008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.630318 (E_RNA)
where:
Base-Base interactions energy: -882.514
where: short stacking energy: -367.271
Base-Backbone interact. energy: -1.086
local terms energy: -338.030318
where:
bonds (distance) C4'-P energy: -52.914
bonds (distance) P-C4' energy: -62.818
flat angles C4'-P-C4' energy: -71.426
flat angles P-C4'-P energy: -42.819
tors. eta vs tors. theta energy: -108.053
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: 4, replica: 3
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -1215.989713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.989713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.433544 (E_RNA)
where:
Base-Base interactions energy: -869.965
where: short stacking energy: -374.353
Base-Backbone interact. energy: -1.361
local terms energy: -345.107868
where:
bonds (distance) C4'-P energy: -53.453
bonds (distance) P-C4' energy: -52.648
flat angles C4'-P-C4' energy: -73.646
flat angles P-C4'-P energy: -50.023
tors. eta vs tors. theta energy: -115.338
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: 4
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -1165.450634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.450634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.740260 (E_RNA)
where:
Base-Base interactions energy: -849.543
where: short stacking energy: -354.259
Base-Backbone interact. energy: 0.049
local terms energy: -316.246087
where:
bonds (distance) C4'-P energy: -49.748
bonds (distance) P-C4' energy: -51.459
flat angles C4'-P-C4' energy: -66.812
flat angles P-C4'-P energy: -45.724
tors. eta vs tors. theta energy: -102.504
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -1154.893823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.893823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.671194 (E_RNA)
where:
Base-Base interactions energy: -825.287
where: short stacking energy: -351.708
Base-Backbone interact. energy: -1.296
local terms energy: -329.087522
where:
bonds (distance) C4'-P energy: -42.467
bonds (distance) P-C4' energy: -55.890
flat angles C4'-P-C4' energy: -75.134
flat angles P-C4'-P energy: -49.787
tors. eta vs tors. theta energy: -105.809
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: 7, replica: 9
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -1091.125990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.125990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.801037 (E_RNA)
where:
Base-Base interactions energy: -789.546
where: short stacking energy: -329.785
Base-Backbone interact. energy: -0.405
local terms energy: -302.849445
where:
bonds (distance) C4'-P energy: -58.884
bonds (distance) P-C4' energy: -48.829
flat angles C4'-P-C4' energy: -60.606
flat angles P-C4'-P energy: -40.831
tors. eta vs tors. theta energy: -93.700
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: 8, replica: 5
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -1066.972963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.972963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.786998 (E_RNA)
where:
Base-Base interactions energy: -781.579
where: short stacking energy: -325.366
Base-Backbone interact. energy: -0.159
local terms energy: -287.048430
where:
bonds (distance) C4'-P energy: -43.439
bonds (distance) P-C4' energy: -48.582
flat angles C4'-P-C4' energy: -66.192
flat angles P-C4'-P energy: -43.609
tors. eta vs tors. theta energy: -85.228
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -1029.548902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.548902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.640947 (E_RNA)
where:
Base-Base interactions energy: -746.563
where: short stacking energy: -303.953
Base-Backbone interact. energy: 0.991
local terms energy: -290.068980
where:
bonds (distance) C4'-P energy: -47.106
bonds (distance) P-C4' energy: -44.361
flat angles C4'-P-C4' energy: -60.076
flat angles P-C4'-P energy: -45.312
tors. eta vs tors. theta energy: -93.214
Dist. restrs. and SS energy: 6.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -975.558657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.558657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.774443 (E_RNA)
where:
Base-Base interactions energy: -701.268
where: short stacking energy: -283.554
Base-Backbone interact. energy: -3.283
local terms energy: -277.223927
where:
bonds (distance) C4'-P energy: -49.549
bonds (distance) P-C4' energy: -43.716
flat angles C4'-P-C4' energy: -59.872
flat angles P-C4'-P energy: -40.125
tors. eta vs tors. theta energy: -83.962
Dist. restrs. and SS energy: 6.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1277.191247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.191247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.860657 (E_RNA)
where:
Base-Base interactions energy: -913.313
where: short stacking energy: -389.334
Base-Backbone interact. energy: -0.928
local terms energy: -363.620138
where:
bonds (distance) C4'-P energy: -61.164
bonds (distance) P-C4' energy: -66.694
flat angles C4'-P-C4' energy: -71.323
flat angles P-C4'-P energy: -47.953
tors. eta vs tors. theta energy: -116.486
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -1248.590560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.590560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.332389 (E_RNA)
where:
Base-Base interactions energy: -909.114
where: short stacking energy: -376.536
Base-Backbone interact. energy: -1.506
local terms energy: -338.712314
where:
bonds (distance) C4'-P energy: -68.161
bonds (distance) P-C4' energy: -56.119
flat angles C4'-P-C4' energy: -69.294
flat angles P-C4'-P energy: -41.593
tors. eta vs tors. theta energy: -103.545
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: 3, replica: 3
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -1215.373980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.373980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.656471 (E_RNA)
where:
Base-Base interactions energy: -865.025
where: short stacking energy: -356.270
Base-Backbone interact. energy: -0.084
local terms energy: -350.547945
where:
bonds (distance) C4'-P energy: -62.860
bonds (distance) P-C4' energy: -57.681
flat angles C4'-P-C4' energy: -73.352
flat angles P-C4'-P energy: -53.012
tors. eta vs tors. theta energy: -103.643
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: 6
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -1203.622564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.622564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.346970 (E_RNA)
where:
Base-Base interactions energy: -856.280
where: short stacking energy: -367.204
Base-Backbone interact. energy: -0.273
local terms energy: -347.794764
where:
bonds (distance) C4'-P energy: -58.635
bonds (distance) P-C4' energy: -58.782
flat angles C4'-P-C4' energy: -74.704
flat angles P-C4'-P energy: -47.279
tors. eta vs tors. theta energy: -108.395
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -1164.111632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.111632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.835289 (E_RNA)
where:
Base-Base interactions energy: -834.616
where: short stacking energy: -347.662
Base-Backbone interact. energy: 0.490
local terms energy: -330.709663
where:
bonds (distance) C4'-P energy: -58.398
bonds (distance) P-C4' energy: -59.872
flat angles C4'-P-C4' energy: -68.835
flat angles P-C4'-P energy: -45.159
tors. eta vs tors. theta energy: -98.446
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -1163.360809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.360809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.963941 (E_RNA)
where:
Base-Base interactions energy: -839.387
where: short stacking energy: -344.807
Base-Backbone interact. energy: -0.478
local terms energy: -324.098615
where:
bonds (distance) C4'-P energy: -58.854
bonds (distance) P-C4' energy: -59.374
flat angles C4'-P-C4' energy: -65.435
flat angles P-C4'-P energy: -38.235
tors. eta vs tors. theta energy: -102.199
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: 9
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -1075.433166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.433166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.608109 (E_RNA)
where:
Base-Base interactions energy: -790.746
where: short stacking energy: -316.994
Base-Backbone interact. energy: 4.374
local terms energy: -290.235894
where:
bonds (distance) C4'-P energy: -49.562
bonds (distance) P-C4' energy: -54.709
flat angles C4'-P-C4' energy: -65.298
flat angles P-C4'-P energy: -26.298
tors. eta vs tors. theta energy: -94.369
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: 8, replica: 5
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -1046.467746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.467746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.153315 (E_RNA)
where:
Base-Base interactions energy: -761.649
where: short stacking energy: -311.522
Base-Backbone interact. energy: -1.071
local terms energy: -285.433795
where:
bonds (distance) C4'-P energy: -48.687
bonds (distance) P-C4' energy: -44.194
flat angles C4'-P-C4' energy: -66.356
flat angles P-C4'-P energy: -39.767
tors. eta vs tors. theta energy: -86.431
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -1020.209380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.209380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.084598 (E_RNA)
where:
Base-Base interactions energy: -753.366
where: short stacking energy: -296.696
Base-Backbone interact. energy: 2.685
local terms energy: -270.403541
where:
bonds (distance) C4'-P energy: -59.370
bonds (distance) P-C4' energy: -21.855
flat angles C4'-P-C4' energy: -59.091
flat angles P-C4'-P energy: -47.653
tors. eta vs tors. theta energy: -82.435
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: 10, replica: 8
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -976.170694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.170694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.577091 (E_RNA)
where:
Base-Base interactions energy: -718.921
where: short stacking energy: -292.378
Base-Backbone interact. energy: -0.495
local terms energy: -265.161659
where:
bonds (distance) C4'-P energy: -36.125
bonds (distance) P-C4' energy: -51.566
flat angles C4'-P-C4' energy: -63.709
flat angles P-C4'-P energy: -34.322
tors. eta vs tors. theta energy: -79.439
Dist. restrs. and SS energy: 8.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1275.640023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.640023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.274144 (E_RNA)
where:
Base-Base interactions energy: -903.998
where: short stacking energy: -402.170
Base-Backbone interact. energy: -0.668
local terms energy: -371.608050
where:
bonds (distance) C4'-P energy: -62.680
bonds (distance) P-C4' energy: -62.295
flat angles C4'-P-C4' energy: -76.643
flat angles P-C4'-P energy: -54.068
tors. eta vs tors. theta energy: -115.922
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: 10
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -1253.445042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.445042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.219819 (E_RNA)
where:
Base-Base interactions energy: -899.734
where: short stacking energy: -366.290
Base-Backbone interact. energy: -1.630
local terms energy: -352.856405
where:
bonds (distance) C4'-P energy: -58.676
bonds (distance) P-C4' energy: -65.964
flat angles C4'-P-C4' energy: -71.050
flat angles P-C4'-P energy: -57.827
tors. eta vs tors. theta energy: -99.340
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: 3, replica: 3
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -1222.326239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.326239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.278741 (E_RNA)
where:
Base-Base interactions energy: -867.491
where: short stacking energy: -374.683
Base-Backbone interact. energy: -0.183
local terms energy: -355.604426
where:
bonds (distance) C4'-P energy: -59.630
bonds (distance) P-C4' energy: -62.701
flat angles C4'-P-C4' energy: -72.704
flat angles P-C4'-P energy: -50.217
tors. eta vs tors. theta energy: -110.352
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: 4, replica: 6
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -1197.596870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.596870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.440396 (E_RNA)
where:
Base-Base interactions energy: -855.062
where: short stacking energy: -370.076
Base-Backbone interact. energy: -1.137
local terms energy: -342.242239
where:
bonds (distance) C4'-P energy: -52.236
bonds (distance) P-C4' energy: -60.594
flat angles C4'-P-C4' energy: -67.346
flat angles P-C4'-P energy: -53.209
tors. eta vs tors. theta energy: -108.858
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: 5, replica: 7
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -1175.604731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.604731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.028784 (E_RNA)
where:
Base-Base interactions energy: -833.551
where: short stacking energy: -352.333
Base-Backbone interact. energy: -0.486
local terms energy: -341.991472
where:
bonds (distance) C4'-P energy: -59.801
bonds (distance) P-C4' energy: -53.360
flat angles C4'-P-C4' energy: -69.206
flat angles P-C4'-P energy: -55.358
tors. eta vs tors. theta energy: -104.266
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: 6, replica: 4
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -1160.479919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.479919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.062497 (E_RNA)
where:
Base-Base interactions energy: -843.609
where: short stacking energy: -353.833
Base-Backbone interact. energy: -0.354
local terms energy: -317.098853
where:
bonds (distance) C4'-P energy: -47.934
bonds (distance) P-C4' energy: -60.319
flat angles C4'-P-C4' energy: -66.488
flat angles P-C4'-P energy: -39.659
tors. eta vs tors. theta energy: -102.700
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: 7, replica: 9
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -1087.638698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.638698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.527479 (E_RNA)
where:
Base-Base interactions energy: -787.421
where: short stacking energy: -317.330
Base-Backbone interact. energy: -1.604
local terms energy: -299.503088
where:
bonds (distance) C4'-P energy: -50.514
bonds (distance) P-C4' energy: -40.270
flat angles C4'-P-C4' energy: -63.471
flat angles P-C4'-P energy: -51.318
tors. eta vs tors. theta energy: -93.930
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -1048.618320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.618320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.454656 (E_RNA)
where:
Base-Base interactions energy: -785.692
where: short stacking energy: -321.432
Base-Backbone interact. energy: -1.401
local terms energy: -267.362236
where:
bonds (distance) C4'-P energy: -48.871
bonds (distance) P-C4' energy: -39.246
flat angles C4'-P-C4' energy: -63.955
flat angles P-C4'-P energy: -36.617
tors. eta vs tors. theta energy: -78.673
Dist. restrs. and SS energy: 5.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -1019.099160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.099160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.998491 (E_RNA)
where:
Base-Base interactions energy: -738.082
where: short stacking energy: -299.248
Base-Backbone interact. energy: -0.406
local terms energy: -282.510544
where:
bonds (distance) C4'-P energy: -40.862
bonds (distance) P-C4' energy: -47.596
flat angles C4'-P-C4' energy: -66.224
flat angles P-C4'-P energy: -48.130
tors. eta vs tors. theta energy: -79.698
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -997.787525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.787525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.191341 (E_RNA)
where:
Base-Base interactions energy: -734.703
where: short stacking energy: -299.326
Base-Backbone interact. energy: -1.315
local terms energy: -268.173828
where:
bonds (distance) C4'-P energy: -32.688
bonds (distance) P-C4' energy: -54.628
flat angles C4'-P-C4' energy: -54.178
flat angles P-C4'-P energy: -43.091
tors. eta vs tors. theta energy: -83.589
Dist. restrs. and SS energy: 6.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1267.889228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.889228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.538079 (E_RNA)
where:
Base-Base interactions energy: -899.710
where: short stacking energy: -387.153
Base-Backbone interact. energy: -0.405
local terms energy: -368.422246
where:
bonds (distance) C4'-P energy: -66.590
bonds (distance) P-C4' energy: -65.251
flat angles C4'-P-C4' energy: -73.797
flat angles P-C4'-P energy: -54.497
tors. eta vs tors. theta energy: -108.287
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -1231.978506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.978506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.897676 (E_RNA)
where:
Base-Base interactions energy: -899.679
where: short stacking energy: -360.504
Base-Backbone interact. energy: -3.152
local terms energy: -330.065833
where:
bonds (distance) C4'-P energy: -60.577
bonds (distance) P-C4' energy: -59.486
flat angles C4'-P-C4' energy: -69.277
flat angles P-C4'-P energy: -43.968
tors. eta vs tors. theta energy: -96.758
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -1221.322319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.322319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.796822 (E_RNA)
where:
Base-Base interactions energy: -879.184
where: short stacking energy: -384.151
Base-Backbone interact. energy: 1.493
local terms energy: -344.105876
where:
bonds (distance) C4'-P energy: -52.546
bonds (distance) P-C4' energy: -53.652
flat angles C4'-P-C4' energy: -74.711
flat angles P-C4'-P energy: -47.938
tors. eta vs tors. theta energy: -115.260
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: 6
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -1199.003400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.003400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.586018 (E_RNA)
where:
Base-Base interactions energy: -862.554
where: short stacking energy: -358.798
Base-Backbone interact. energy: -0.095
local terms energy: -336.936592
where:
bonds (distance) C4'-P energy: -56.622
bonds (distance) P-C4' energy: -56.296
flat angles C4'-P-C4' energy: -75.176
flat angles P-C4'-P energy: -46.516
tors. eta vs tors. theta energy: -102.327
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: 5, replica: 4
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -1160.691461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.691461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.297149 (E_RNA)
where:
Base-Base interactions energy: -843.237
where: short stacking energy: -347.140
Base-Backbone interact. energy: 1.524
local terms energy: -319.584643
where:
bonds (distance) C4'-P energy: -56.638
bonds (distance) P-C4' energy: -49.563
flat angles C4'-P-C4' energy: -72.049
flat angles P-C4'-P energy: -41.069
tors. eta vs tors. theta energy: -100.265
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -1139.862461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.862461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.839443 (E_RNA)
where:
Base-Base interactions energy: -814.722
where: short stacking energy: -346.886
Base-Backbone interact. energy: -0.224
local terms energy: -326.893589
where:
bonds (distance) C4'-P energy: -55.734
bonds (distance) P-C4' energy: -53.492
flat angles C4'-P-C4' energy: -67.302
flat angles P-C4'-P energy: -46.781
tors. eta vs tors. theta energy: -103.584
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: 7, replica: 5
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -1064.965735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.965735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.418287 (E_RNA)
where:
Base-Base interactions energy: -773.031
where: short stacking energy: -314.287
Base-Backbone interact. energy: 5.254
local terms energy: -298.641979
where:
bonds (distance) C4'-P energy: -42.294
bonds (distance) P-C4' energy: -53.047
flat angles C4'-P-C4' energy: -71.804
flat angles P-C4'-P energy: -39.361
tors. eta vs tors. theta energy: -92.136
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: 8, replica: 9
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -1082.132172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.132172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.207304 (E_RNA)
where:
Base-Base interactions energy: -800.090
where: short stacking energy: -327.378
Base-Backbone interact. energy: -0.912
local terms energy: -282.204514
where:
bonds (distance) C4'-P energy: -51.950
bonds (distance) P-C4' energy: -40.402
flat angles C4'-P-C4' energy: -61.612
flat angles P-C4'-P energy: -35.838
tors. eta vs tors. theta energy: -92.402
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: 9, replica: 1
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -1033.850237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.850237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.049254 (E_RNA)
where:
Base-Base interactions energy: -762.536
where: short stacking energy: -314.441
Base-Backbone interact. energy: 5.112
local terms energy: -277.625527
where:
bonds (distance) C4'-P energy: -44.756
bonds (distance) P-C4' energy: -52.173
flat angles C4'-P-C4' energy: -55.769
flat angles P-C4'-P energy: -38.727
tors. eta vs tors. theta energy: -86.199
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: 10, replica: 8
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -979.352639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.352639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.566382 (E_RNA)
where:
Base-Base interactions energy: -713.409
where: short stacking energy: -302.400
Base-Backbone interact. energy: 2.542
local terms energy: -274.699442
where:
bonds (distance) C4'-P energy: -36.816
bonds (distance) P-C4' energy: -48.442
flat angles C4'-P-C4' energy: -60.133
flat angles P-C4'-P energy: -38.206
tors. eta vs tors. theta energy: -91.102
Dist. restrs. and SS energy: 6.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1267.849958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.849958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.525237 (E_RNA)
where:
Base-Base interactions energy: -907.856
where: short stacking energy: -391.829
Base-Backbone interact. energy: -0.933
local terms energy: -359.735487
where:
bonds (distance) C4'-P energy: -56.010
bonds (distance) P-C4' energy: -60.018
flat angles C4'-P-C4' energy: -78.899
flat angles P-C4'-P energy: -52.609
tors. eta vs tors. theta energy: -112.200
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: 10
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -1240.386886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.386886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.320099 (E_RNA)
where:
Base-Base interactions energy: -892.715
where: short stacking energy: -363.411
Base-Backbone interact. energy: 2.264
local terms energy: -350.868810
where:
bonds (distance) C4'-P energy: -59.137
bonds (distance) P-C4' energy: -65.867
flat angles C4'-P-C4' energy: -75.162
flat angles P-C4'-P energy: -49.263
tors. eta vs tors. theta energy: -101.440
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -1207.102688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.102688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.302444 (E_RNA)
where:
Base-Base interactions energy: -862.015
where: short stacking energy: -358.592
Base-Backbone interact. energy: -0.570
local terms energy: -345.717601
where:
bonds (distance) C4'-P energy: -59.497
bonds (distance) P-C4' energy: -60.110
flat angles C4'-P-C4' energy: -71.097
flat angles P-C4'-P energy: -51.964
tors. eta vs tors. theta energy: -103.049
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: 4, replica: 6
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -1213.954393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.954393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.922098 (E_RNA)
where:
Base-Base interactions energy: -866.386
where: short stacking energy: -370.500
Base-Backbone interact. energy: 1.068
local terms energy: -349.603982
where:
bonds (distance) C4'-P energy: -56.241
bonds (distance) P-C4' energy: -60.912
flat angles C4'-P-C4' energy: -76.039
flat angles P-C4'-P energy: -50.348
tors. eta vs tors. theta energy: -106.063
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: 5, replica: 4
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -1161.884484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.884484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.726225 (E_RNA)
where:
Base-Base interactions energy: -835.902
where: short stacking energy: -348.290
Base-Backbone interact. energy: -0.458
local terms energy: -326.366539
where:
bonds (distance) C4'-P energy: -56.944
bonds (distance) P-C4' energy: -55.882
flat angles C4'-P-C4' energy: -70.102
flat angles P-C4'-P energy: -45.167
tors. eta vs tors. theta energy: -98.272
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -1157.653871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.653871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.531616 (E_RNA)
where:
Base-Base interactions energy: -832.360
where: short stacking energy: -358.043
Base-Backbone interact. energy: -0.334
local terms energy: -325.837940
where:
bonds (distance) C4'-P energy: -64.166
bonds (distance) P-C4' energy: -48.260
flat angles C4'-P-C4' energy: -64.955
flat angles P-C4'-P energy: -43.980
tors. eta vs tors. theta energy: -104.478
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: 317
Temperature: 1.200000
Total energy: -1108.022791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.022791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.557433 (E_RNA)
where:
Base-Base interactions energy: -795.711
where: short stacking energy: -338.836
Base-Backbone interact. energy: 5.925
local terms energy: -319.771870
where:
bonds (distance) C4'-P energy: -58.707
bonds (distance) P-C4' energy: -58.432
flat angles C4'-P-C4' energy: -68.234
flat angles P-C4'-P energy: -44.658
tors. eta vs tors. theta energy: -89.742
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: 8, replica: 1
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -1063.906162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.906162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.278268 (E_RNA)
where:
Base-Base interactions energy: -773.512
where: short stacking energy: -326.688
Base-Backbone interact. energy: -0.868
local terms energy: -291.897549
where:
bonds (distance) C4'-P energy: -54.518
bonds (distance) P-C4' energy: -51.337
flat angles C4'-P-C4' energy: -63.656
flat angles P-C4'-P energy: -32.856
tors. eta vs tors. theta energy: -89.530
Dist. restrs. and SS energy: 2.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -1052.145569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.145569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.059064 (E_RNA)
where:
Base-Base interactions energy: -773.459
where: short stacking energy: -312.884
Base-Backbone interact. energy: -0.343
local terms energy: -280.256380
where:
bonds (distance) C4'-P energy: -48.296
bonds (distance) P-C4' energy: -41.140
flat angles C4'-P-C4' energy: -59.129
flat angles P-C4'-P energy: -39.201
tors. eta vs tors. theta energy: -92.489
Dist. restrs. and SS energy: 1.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -985.985431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.985431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.639216 (E_RNA)
where:
Base-Base interactions energy: -726.738
where: short stacking energy: -307.267
Base-Backbone interact. energy: 3.635
local terms energy: -275.536176
where:
bonds (distance) C4'-P energy: -44.295
bonds (distance) P-C4' energy: -51.990
flat angles C4'-P-C4' energy: -55.279
flat angles P-C4'-P energy: -35.249
tors. eta vs tors. theta energy: -88.723
Dist. restrs. and SS energy: 12.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1265.090813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.090813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.989881 (E_RNA)
where:
Base-Base interactions energy: -886.192
where: short stacking energy: -376.470
Base-Backbone interact. energy: -1.329
local terms energy: -378.468966
where:
bonds (distance) C4'-P energy: -63.031
bonds (distance) P-C4' energy: -65.196
flat angles C4'-P-C4' energy: -77.843
flat angles P-C4'-P energy: -56.267
tors. eta vs tors. theta energy: -116.132
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -1238.542507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.542507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.339012 (E_RNA)
where:
Base-Base interactions energy: -895.463
where: short stacking energy: -370.069
Base-Backbone interact. energy: 2.275
local terms energy: -346.151348
where:
bonds (distance) C4'-P energy: -62.705
bonds (distance) P-C4' energy: -65.435
flat angles C4'-P-C4' energy: -67.486
flat angles P-C4'-P energy: -53.101
tors. eta vs tors. theta energy: -97.424
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -1203.458176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.458176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.805822 (E_RNA)
where:
Base-Base interactions energy: -861.127
where: short stacking energy: -359.314
Base-Backbone interact. energy: -0.328
local terms energy: -342.350378
where:
bonds (distance) C4'-P energy: -56.584
bonds (distance) P-C4' energy: -53.060
flat angles C4'-P-C4' energy: -71.598
flat angles P-C4'-P energy: -52.132
tors. eta vs tors. theta energy: -108.977
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -1192.859115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.859115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.414415 (E_RNA)
where:
Base-Base interactions energy: -878.618
where: short stacking energy: -365.719
Base-Backbone interact. energy: 0.251
local terms energy: -315.046609
where:
bonds (distance) C4'-P energy: -49.344
bonds (distance) P-C4' energy: -57.438
flat angles C4'-P-C4' energy: -70.158
flat angles P-C4'-P energy: -40.198
tors. eta vs tors. theta energy: -97.908
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: 5, replica: 7
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -1159.422656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.422656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.206935 (E_RNA)
where:
Base-Base interactions energy: -842.325
where: short stacking energy: -343.025
Base-Backbone interact. energy: -1.555
local terms energy: -316.327100
where:
bonds (distance) C4'-P energy: -46.612
bonds (distance) P-C4' energy: -63.905
flat angles C4'-P-C4' energy: -68.006
flat angles P-C4'-P energy: -35.839
tors. eta vs tors. theta energy: -101.965
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: 6, replica: 4
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -1139.146921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.146921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.831275 (E_RNA)
where:
Base-Base interactions energy: -818.056
where: short stacking energy: -334.225
Base-Backbone interact. energy: -0.399
local terms energy: -321.376303
where:
bonds (distance) C4'-P energy: -51.743
bonds (distance) P-C4' energy: -51.895
flat angles C4'-P-C4' energy: -76.249
flat angles P-C4'-P energy: -44.417
tors. eta vs tors. theta energy: -97.073
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: 5
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -1113.993601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.993601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.569927 (E_RNA)
where:
Base-Base interactions energy: -815.064
where: short stacking energy: -344.211
Base-Backbone interact. energy: 1.392
local terms energy: -301.897751
where:
bonds (distance) C4'-P energy: -57.660
bonds (distance) P-C4' energy: -47.235
flat angles C4'-P-C4' energy: -63.683
flat angles P-C4'-P energy: -39.869
tors. eta vs tors. theta energy: -93.452
Dist. restrs. and SS energy: 1.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -1043.805300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.805300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.814692 (E_RNA)
where:
Base-Base interactions energy: -778.282
where: short stacking energy: -317.033
Base-Backbone interact. energy: 5.341
local terms energy: -271.873408
where:
bonds (distance) C4'-P energy: -46.550
bonds (distance) P-C4' energy: -39.440
flat angles C4'-P-C4' energy: -60.050
flat angles P-C4'-P energy: -36.057
tors. eta vs tors. theta energy: -89.776
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: 9, replica: 9
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -1033.159849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.159849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.146480 (E_RNA)
where:
Base-Base interactions energy: -750.802
where: short stacking energy: -316.760
Base-Backbone interact. energy: -0.545
local terms energy: -283.799598
where:
bonds (distance) C4'-P energy: -49.202
bonds (distance) P-C4' energy: -46.355
flat angles C4'-P-C4' energy: -60.450
flat angles P-C4'-P energy: -41.636
tors. eta vs tors. theta energy: -86.157
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -950.827164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.827164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.654045 (E_RNA)
where:
Base-Base interactions energy: -708.723
where: short stacking energy: -286.062
Base-Backbone interact. energy: 1.342
local terms energy: -249.272490
where:
bonds (distance) C4'-P energy: -36.809
bonds (distance) P-C4' energy: -41.644
flat angles C4'-P-C4' energy: -57.730
flat angles P-C4'-P energy: -35.953
tors. eta vs tors. theta energy: -77.136
Dist. restrs. and SS energy: 5.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1265.925553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.925553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.283683 (E_RNA)
where:
Base-Base interactions energy: -903.293
where: short stacking energy: -375.314
Base-Backbone interact. energy: -0.621
local terms energy: -362.369787
where:
bonds (distance) C4'-P energy: -69.198
bonds (distance) P-C4' energy: -65.153
flat angles C4'-P-C4' energy: -73.211
flat angles P-C4'-P energy: -45.292
tors. eta vs tors. theta energy: -109.516
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: 10
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -1237.076597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.076597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.557845 (E_RNA)
where:
Base-Base interactions energy: -904.281
where: short stacking energy: -364.385
Base-Backbone interact. energy: -0.183
local terms energy: -333.094506
where:
bonds (distance) C4'-P energy: -61.616
bonds (distance) P-C4' energy: -48.884
flat angles C4'-P-C4' energy: -75.400
flat angles P-C4'-P energy: -48.711
tors. eta vs tors. theta energy: -98.483
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: 3
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -1209.375860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.375860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.247341 (E_RNA)
where:
Base-Base interactions energy: -856.329
where: short stacking energy: -365.490
Base-Backbone interact. energy: -0.152
local terms energy: -353.766253
where:
bonds (distance) C4'-P energy: -58.954
bonds (distance) P-C4' energy: -65.798
flat angles C4'-P-C4' energy: -67.832
flat angles P-C4'-P energy: -48.414
tors. eta vs tors. theta energy: -112.768
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -1174.362284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.362284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.363395 (E_RNA)
where:
Base-Base interactions energy: -857.872
where: short stacking energy: -360.863
Base-Backbone interact. energy: 1.258
local terms energy: -318.749356
where:
bonds (distance) C4'-P energy: -55.442
bonds (distance) P-C4' energy: -53.601
flat angles C4'-P-C4' energy: -63.838
flat angles P-C4'-P energy: -46.563
tors. eta vs tors. theta energy: -99.306
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: 7
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -1158.318928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.318928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.632842 (E_RNA)
where:
Base-Base interactions energy: -832.848
where: short stacking energy: -351.402
Base-Backbone interact. energy: -0.369
local terms energy: -325.416436
where:
bonds (distance) C4'-P energy: -55.638
bonds (distance) P-C4' energy: -51.020
flat angles C4'-P-C4' energy: -69.417
flat angles P-C4'-P energy: -43.586
tors. eta vs tors. theta energy: -105.755
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: 6, replica: 4
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -1167.859932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.859932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.025070 (E_RNA)
where:
Base-Base interactions energy: -832.958
where: short stacking energy: -350.612
Base-Backbone interact. energy: -0.736
local terms energy: -335.331380
where:
bonds (distance) C4'-P energy: -56.250
bonds (distance) P-C4' energy: -61.351
flat angles C4'-P-C4' energy: -73.872
flat angles P-C4'-P energy: -44.821
tors. eta vs tors. theta energy: -99.037
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -1105.380843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.380843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.562002 (E_RNA)
where:
Base-Base interactions energy: -791.302
where: short stacking energy: -332.033
Base-Backbone interact. energy: -1.616
local terms energy: -313.643653
where:
bonds (distance) C4'-P energy: -57.550
bonds (distance) P-C4' energy: -56.720
flat angles C4'-P-C4' energy: -60.686
flat angles P-C4'-P energy: -47.302
tors. eta vs tors. theta energy: -91.386
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: 1
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -1078.667682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.667682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.736574 (E_RNA)
where:
Base-Base interactions energy: -793.032
where: short stacking energy: -331.362
Base-Backbone interact. energy: -2.134
local terms energy: -284.570587
where:
bonds (distance) C4'-P energy: -49.142
bonds (distance) P-C4' energy: -50.428
flat angles C4'-P-C4' energy: -55.042
flat angles P-C4'-P energy: -41.086
tors. eta vs tors. theta energy: -88.872
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: 9, replica: 9
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -1022.547589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.547589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.496628 (E_RNA)
where:
Base-Base interactions energy: -740.033
where: short stacking energy: -299.627
Base-Backbone interact. energy: -0.008
local terms energy: -286.455735
where:
bonds (distance) C4'-P energy: -51.454
bonds (distance) P-C4' energy: -46.431
flat angles C4'-P-C4' energy: -71.144
flat angles P-C4'-P energy: -32.953
tors. eta vs tors. theta energy: -84.474
Dist. restrs. and SS energy: 3.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -971.616326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.616326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.878465 (E_RNA)
where:
Base-Base interactions energy: -709.297
where: short stacking energy: -277.145
Base-Backbone interact. energy: 0.638
local terms energy: -267.219644
where:
bonds (distance) C4'-P energy: -43.152
bonds (distance) P-C4' energy: -48.347
flat angles C4'-P-C4' energy: -55.780
flat angles P-C4'-P energy: -38.404
tors. eta vs tors. theta energy: -81.535
Dist. restrs. and SS energy: 4.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1245.226152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.226152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.963125 (E_RNA)
where:
Base-Base interactions energy: -910.366
where: short stacking energy: -366.378
Base-Backbone interact. energy: -1.979
local terms energy: -333.618058
where:
bonds (distance) C4'-P energy: -61.581
bonds (distance) P-C4' energy: -58.708
flat angles C4'-P-C4' energy: -68.168
flat angles P-C4'-P energy: -45.485
tors. eta vs tors. theta energy: -99.676
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: 2
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -1252.346901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.346901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.096658 (E_RNA)
where:
Base-Base interactions energy: -899.388
where: short stacking energy: -385.675
Base-Backbone interact. energy: -0.415
local terms energy: -353.294314
where:
bonds (distance) C4'-P energy: -59.185
bonds (distance) P-C4' energy: -60.889
flat angles C4'-P-C4' energy: -73.975
flat angles P-C4'-P energy: -51.556
tors. eta vs tors. theta energy: -107.689
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: 3, replica: 6
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -1208.783940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.783940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.440623 (E_RNA)
where:
Base-Base interactions energy: -860.365
where: short stacking energy: -352.488
Base-Backbone interact. energy: -0.750
local terms energy: -348.325666
where:
bonds (distance) C4'-P energy: -58.558
bonds (distance) P-C4' energy: -61.570
flat angles C4'-P-C4' energy: -68.030
flat angles P-C4'-P energy: -55.606
tors. eta vs tors. theta energy: -104.562
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: 320
Temperature: 1.050000
Total energy: -1214.701425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.701425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.719820 (E_RNA)
where:
Base-Base interactions energy: -868.387
where: short stacking energy: -357.905
Base-Backbone interact. energy: 0.282
local terms energy: -347.614640
where:
bonds (distance) C4'-P energy: -60.559
bonds (distance) P-C4' energy: -54.658
flat angles C4'-P-C4' energy: -75.627
flat angles P-C4'-P energy: -48.295
tors. eta vs tors. theta energy: -108.476
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: 4
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -1170.383244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.383244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.768993 (E_RNA)
where:
Base-Base interactions energy: -858.635
where: short stacking energy: -351.453
Base-Backbone interact. energy: -1.254
local terms energy: -310.879766
where:
bonds (distance) C4'-P energy: -47.878
bonds (distance) P-C4' energy: -55.776
flat angles C4'-P-C4' energy: -63.118
flat angles P-C4'-P energy: -42.252
tors. eta vs tors. theta energy: -101.856
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: 7
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -1145.156394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.156394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.322768 (E_RNA)
where:
Base-Base interactions energy: -839.585
where: short stacking energy: -348.367
Base-Backbone interact. energy: -0.967
local terms energy: -305.770457
where:
bonds (distance) C4'-P energy: -51.387
bonds (distance) P-C4' energy: -47.837
flat angles C4'-P-C4' energy: -62.348
flat angles P-C4'-P energy: -41.609
tors. eta vs tors. theta energy: -102.589
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -1110.998554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.998554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.117782 (E_RNA)
where:
Base-Base interactions energy: -807.086
where: short stacking energy: -347.282
Base-Backbone interact. energy: 0.391
local terms energy: -305.422297
where:
bonds (distance) C4'-P energy: -58.544
bonds (distance) P-C4' energy: -45.536
flat angles C4'-P-C4' energy: -56.846
flat angles P-C4'-P energy: -45.269
tors. eta vs tors. theta energy: -99.227
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: 8, replica: 1
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -1087.117003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.117003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.864096 (E_RNA)
where:
Base-Base interactions energy: -794.522
where: short stacking energy: -323.549
Base-Backbone interact. energy: -0.186
local terms energy: -293.155546
where:
bonds (distance) C4'-P energy: -48.240
bonds (distance) P-C4' energy: -49.254
flat angles C4'-P-C4' energy: -59.631
flat angles P-C4'-P energy: -48.335
tors. eta vs tors. theta energy: -87.697
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: 9, replica: 9
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -1028.884293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.884293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.532625 (E_RNA)
where:
Base-Base interactions energy: -736.355
where: short stacking energy: -298.498
Base-Backbone interact. energy: 1.069
local terms energy: -299.246567
where:
bonds (distance) C4'-P energy: -52.541
bonds (distance) P-C4' energy: -52.382
flat angles C4'-P-C4' energy: -65.339
flat angles P-C4'-P energy: -40.615
tors. eta vs tors. theta energy: -88.369
Dist. restrs. and SS energy: 5.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -977.772606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.772606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.202076 (E_RNA)
where:
Base-Base interactions energy: -716.477
where: short stacking energy: -291.544
Base-Backbone interact. energy: 0.434
local terms energy: -272.159490
where:
bonds (distance) C4'-P energy: -58.372
bonds (distance) P-C4' energy: -42.790
flat angles C4'-P-C4' energy: -57.574
flat angles P-C4'-P energy: -36.814
tors. eta vs tors. theta energy: -76.609
Dist. restrs. and SS energy: 10.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1260.975295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.975295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.721555 (E_RNA)
where:
Base-Base interactions energy: -907.609
where: short stacking energy: -372.557
Base-Backbone interact. energy: -2.249
local terms energy: -351.863395
where:
bonds (distance) C4'-P energy: -58.340
bonds (distance) P-C4' energy: -61.273
flat angles C4'-P-C4' energy: -79.167
flat angles P-C4'-P energy: -49.728
tors. eta vs tors. theta energy: -103.355
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: 2, replica: 6
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -1233.163914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.163914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.757778 (E_RNA)
where:
Base-Base interactions energy: -884.388
where: short stacking energy: -374.019
Base-Backbone interact. energy: 0.283
local terms energy: -349.652728
where:
bonds (distance) C4'-P energy: -62.049
bonds (distance) P-C4' energy: -55.403
flat angles C4'-P-C4' energy: -74.512
flat angles P-C4'-P energy: -51.723
tors. eta vs tors. theta energy: -105.965
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: 2
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -1228.093126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.093126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.603539 (E_RNA)
where:
Base-Base interactions energy: -883.052
where: short stacking energy: -385.031
Base-Backbone interact. energy: -1.025
local terms energy: -345.526977
where:
bonds (distance) C4'-P energy: -51.229
bonds (distance) P-C4' energy: -59.108
flat angles C4'-P-C4' energy: -75.392
flat angles P-C4'-P energy: -48.409
tors. eta vs tors. theta energy: -111.388
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -1215.914692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.914692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.358273 (E_RNA)
where:
Base-Base interactions energy: -868.554
where: short stacking energy: -370.688
Base-Backbone interact. energy: -0.912
local terms energy: -346.892700
where:
bonds (distance) C4'-P energy: -55.718
bonds (distance) P-C4' energy: -61.087
flat angles C4'-P-C4' energy: -74.548
flat angles P-C4'-P energy: -50.301
tors. eta vs tors. theta energy: -105.240
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: 4
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -1156.507585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.507585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.191621 (E_RNA)
where:
Base-Base interactions energy: -831.830
where: short stacking energy: -350.540
Base-Backbone interact. energy: 0.311
local terms energy: -325.673125
where:
bonds (distance) C4'-P energy: -50.653
bonds (distance) P-C4' energy: -61.474
flat angles C4'-P-C4' energy: -71.425
flat angles P-C4'-P energy: -42.549
tors. eta vs tors. theta energy: -99.572
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: 5
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -1121.946462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.946462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.975439 (E_RNA)
where:
Base-Base interactions energy: -798.375
where: short stacking energy: -327.620
Base-Backbone interact. energy: 1.370
local terms energy: -325.970902
where:
bonds (distance) C4'-P energy: -48.644
bonds (distance) P-C4' energy: -61.682
flat angles C4'-P-C4' energy: -67.055
flat angles P-C4'-P energy: -48.569
tors. eta vs tors. theta energy: -100.021
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -1143.177805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.177805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.539217 (E_RNA)
where:
Base-Base interactions energy: -817.925
where: short stacking energy: -351.913
Base-Backbone interact. energy: -0.295
local terms energy: -326.319258
where:
bonds (distance) C4'-P energy: -56.478
bonds (distance) P-C4' energy: -54.564
flat angles C4'-P-C4' energy: -66.163
flat angles P-C4'-P energy: -44.593
tors. eta vs tors. theta energy: -104.520
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: 8, replica: 1
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -1023.212291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.212291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.831849 (E_RNA)
where:
Base-Base interactions energy: -741.107
where: short stacking energy: -297.210
Base-Backbone interact. energy: -0.159
local terms energy: -283.565878
where:
bonds (distance) C4'-P energy: -38.889
bonds (distance) P-C4' energy: -52.847
flat angles C4'-P-C4' energy: -68.755
flat angles P-C4'-P energy: -40.061
tors. eta vs tors. theta energy: -83.014
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -1008.001702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.001702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.971342 (E_RNA)
where:
Base-Base interactions energy: -741.419
where: short stacking energy: -293.637
Base-Backbone interact. energy: 1.973
local terms energy: -272.525623
where:
bonds (distance) C4'-P energy: -45.989
bonds (distance) P-C4' energy: -47.569
flat angles C4'-P-C4' energy: -58.679
flat angles P-C4'-P energy: -37.019
tors. eta vs tors. theta energy: -83.270
Dist. restrs. and SS energy: 3.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -970.890318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.890318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.642913 (E_RNA)
where:
Base-Base interactions energy: -720.646
where: short stacking energy: -293.293
Base-Backbone interact. energy: 6.984
local terms energy: -259.980855
where:
bonds (distance) C4'-P energy: -39.859
bonds (distance) P-C4' energy: -42.809
flat angles C4'-P-C4' energy: -54.806
flat angles P-C4'-P energy: -39.280
tors. eta vs tors. theta energy: -83.227
Dist. restrs. and SS energy: 2.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1260.489136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.489136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.282343 (E_RNA)
where:
Base-Base interactions energy: -907.057
where: short stacking energy: -374.947
Base-Backbone interact. energy: -1.219
local terms energy: -353.006625
where:
bonds (distance) C4'-P energy: -59.748
bonds (distance) P-C4' energy: -60.063
flat angles C4'-P-C4' energy: -74.921
flat angles P-C4'-P energy: -50.681
tors. eta vs tors. theta energy: -107.594
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: 2, replica: 6
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -1258.532774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.532774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.396652 (E_RNA)
where:
Base-Base interactions energy: -893.871
where: short stacking energy: -385.728
Base-Backbone interact. energy: -0.240
local terms energy: -365.286149
where:
bonds (distance) C4'-P energy: -63.370
bonds (distance) P-C4' energy: -67.800
flat angles C4'-P-C4' energy: -71.439
flat angles P-C4'-P energy: -52.548
tors. eta vs tors. theta energy: -110.129
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -1230.039042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.039042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.699337 (E_RNA)
where:
Base-Base interactions energy: -876.469
where: short stacking energy: -377.634
Base-Backbone interact. energy: -1.022
local terms energy: -353.207578
where:
bonds (distance) C4'-P energy: -59.643
bonds (distance) P-C4' energy: -62.710
flat angles C4'-P-C4' energy: -66.648
flat angles P-C4'-P energy: -56.147
tors. eta vs tors. theta energy: -108.060
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: 322
Temperature: 1.050000
Total energy: -1205.561394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.561394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.160248 (E_RNA)
where:
Base-Base interactions energy: -862.721
where: short stacking energy: -359.927
Base-Backbone interact. energy: -0.758
local terms energy: -342.681371
where:
bonds (distance) C4'-P energy: -49.496
bonds (distance) P-C4' energy: -59.169
flat angles C4'-P-C4' energy: -67.144
flat angles P-C4'-P energy: -57.849
tors. eta vs tors. theta energy: -109.024
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: 322
Temperature: 1.100000
Total energy: -1177.035145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.035145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.681693 (E_RNA)
where:
Base-Base interactions energy: -853.337
where: short stacking energy: -347.268
Base-Backbone interact. energy: -1.202
local terms energy: -323.143143
where:
bonds (distance) C4'-P energy: -52.810
bonds (distance) P-C4' energy: -59.510
flat angles C4'-P-C4' energy: -64.405
flat angles P-C4'-P energy: -47.292
tors. eta vs tors. theta energy: -99.126
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -1129.178081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.178081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.631835 (E_RNA)
where:
Base-Base interactions energy: -819.621
where: short stacking energy: -339.296
Base-Backbone interact. energy: -0.187
local terms energy: -310.824657
where:
bonds (distance) C4'-P energy: -53.054
bonds (distance) P-C4' energy: -59.315
flat angles C4'-P-C4' energy: -63.096
flat angles P-C4'-P energy: -44.350
tors. eta vs tors. theta energy: -91.010
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: 7, replica: 7
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -1129.918013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.918013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.166898 (E_RNA)
where:
Base-Base interactions energy: -813.358
where: short stacking energy: -337.786
Base-Backbone interact. energy: -1.331
local terms energy: -316.477513
where:
bonds (distance) C4'-P energy: -53.154
bonds (distance) P-C4' energy: -54.396
flat angles C4'-P-C4' energy: -64.082
flat angles P-C4'-P energy: -43.128
tors. eta vs tors. theta energy: -101.718
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: 1
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -1053.733695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.733695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.172053 (E_RNA)
where:
Base-Base interactions energy: -776.250
where: short stacking energy: -325.252
Base-Backbone interact. energy: -0.247
local terms energy: -278.675158
where:
bonds (distance) C4'-P energy: -36.070
bonds (distance) P-C4' energy: -58.382
flat angles C4'-P-C4' energy: -54.634
flat angles P-C4'-P energy: -38.695
tors. eta vs tors. theta energy: -90.894
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: 9, replica: 8
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -1038.271624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.271624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.782032 (E_RNA)
where:
Base-Base interactions energy: -753.497
where: short stacking energy: -301.865
Base-Backbone interact. energy: -1.006
local terms energy: -288.279301
where:
bonds (distance) C4'-P energy: -54.389
bonds (distance) P-C4' energy: -50.030
flat angles C4'-P-C4' energy: -58.984
flat angles P-C4'-P energy: -37.894
tors. eta vs tors. theta energy: -86.982
Dist. restrs. and SS energy: 4.510 (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: 322
Temperature: 1.350000
Total energy: -1022.533139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.533139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.744533 (E_RNA)
where:
Base-Base interactions energy: -761.626
where: short stacking energy: -308.508
Base-Backbone interact. energy: 5.275
local terms energy: -267.393513
where:
bonds (distance) C4'-P energy: -47.351
bonds (distance) P-C4' energy: -40.044
flat angles C4'-P-C4' energy: -49.077
flat angles P-C4'-P energy: -39.120
tors. eta vs tors. theta energy: -91.801
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -1257.810866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.810866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.574175 (E_RNA)
where:
Base-Base interactions energy: -892.428
where: short stacking energy: -364.607
Base-Backbone interact. energy: -2.510
local terms energy: -363.635457
where:
bonds (distance) C4'-P energy: -70.219
bonds (distance) P-C4' energy: -66.786
flat angles C4'-P-C4' energy: -70.045
flat angles P-C4'-P energy: -54.877
tors. eta vs tors. theta energy: -101.709
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1239.402461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.402461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.775702 (E_RNA)
where:
Base-Base interactions energy: -896.756
where: short stacking energy: -378.186
Base-Backbone interact. energy: -1.814
local terms energy: -341.205655
where:
bonds (distance) C4'-P energy: -53.406
bonds (distance) P-C4' energy: -59.169
flat angles C4'-P-C4' energy: -71.521
flat angles P-C4'-P energy: -44.892
tors. eta vs tors. theta energy: -112.218
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: 2
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -1211.448924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.448924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.403379 (E_RNA)
where:
Base-Base interactions energy: -874.408
where: short stacking energy: -378.551
Base-Backbone interact. energy: 0.005
local terms energy: -338.000870
where:
bonds (distance) C4'-P energy: -49.537
bonds (distance) P-C4' energy: -61.561
flat angles C4'-P-C4' energy: -63.627
flat angles P-C4'-P energy: -56.113
tors. eta vs tors. theta energy: -107.163
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: 3
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -1185.934356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.934356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.590690 (E_RNA)
where:
Base-Base interactions energy: -847.904
where: short stacking energy: -348.986
Base-Backbone interact. energy: -0.518
local terms energy: -338.168842
where:
bonds (distance) C4'-P energy: -58.092
bonds (distance) P-C4' energy: -61.521
flat angles C4'-P-C4' energy: -69.206
flat angles P-C4'-P energy: -47.906
tors. eta vs tors. theta energy: -101.444
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: 4
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -1183.536092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.536092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.365319 (E_RNA)
where:
Base-Base interactions energy: -846.139
where: short stacking energy: -347.540
Base-Backbone interact. energy: -1.680
local terms energy: -336.546941
where:
bonds (distance) C4'-P energy: -61.443
bonds (distance) P-C4' energy: -51.354
flat angles C4'-P-C4' energy: -72.287
flat angles P-C4'-P energy: -51.031
tors. eta vs tors. theta energy: -100.432
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -1146.083203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.083203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.748709 (E_RNA)
where:
Base-Base interactions energy: -817.962
where: short stacking energy: -342.854
Base-Backbone interact. energy: -0.776
local terms energy: -329.010595
where:
bonds (distance) C4'-P energy: -58.281
bonds (distance) P-C4' energy: -62.601
flat angles C4'-P-C4' energy: -68.941
flat angles P-C4'-P energy: -43.207
tors. eta vs tors. theta energy: -95.980
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: 7, replica: 7
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -1147.453264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.453264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.239165 (E_RNA)
where:
Base-Base interactions energy: -830.146
where: short stacking energy: -348.746
Base-Backbone interact. energy: -0.679
local terms energy: -317.413976
where:
bonds (distance) C4'-P energy: -51.827
bonds (distance) P-C4' energy: -44.736
flat angles C4'-P-C4' energy: -72.749
flat angles P-C4'-P energy: -42.730
tors. eta vs tors. theta energy: -105.372
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -1035.443739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.443739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.724276 (E_RNA)
where:
Base-Base interactions energy: -737.473
where: short stacking energy: -298.584
Base-Backbone interact. energy: -0.816
local terms energy: -298.435922
where:
bonds (distance) C4'-P energy: -44.059
bonds (distance) P-C4' energy: -49.156
flat angles C4'-P-C4' energy: -66.217
flat angles P-C4'-P energy: -43.270
tors. eta vs tors. theta energy: -95.735
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -1011.971543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.971543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.789690 (E_RNA)
where:
Base-Base interactions energy: -743.926
where: short stacking energy: -315.585
Base-Backbone interact. energy: -3.361
local terms energy: -267.502292
where:
bonds (distance) C4'-P energy: -34.806
bonds (distance) P-C4' energy: -49.906
flat angles C4'-P-C4' energy: -65.211
flat angles P-C4'-P energy: -38.876
tors. eta vs tors. theta energy: -78.703
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: 10, replica: 9
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -1002.532041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.532041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.133644 (E_RNA)
where:
Base-Base interactions energy: -738.590
where: short stacking energy: -303.351
Base-Backbone interact. energy: 0.751
local terms energy: -266.294346
where:
bonds (distance) C4'-P energy: -41.397
bonds (distance) P-C4' energy: -51.486
flat angles C4'-P-C4' energy: -56.954
flat angles P-C4'-P energy: -33.031
tors. eta vs tors. theta energy: -83.426
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: 6
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1259.550432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.550432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.153273 (E_RNA)
where:
Base-Base interactions energy: -897.608
where: short stacking energy: -383.451
Base-Backbone interact. energy: -0.517
local terms energy: -362.028698
where:
bonds (distance) C4'-P energy: -62.635
bonds (distance) P-C4' energy: -51.927
flat angles C4'-P-C4' energy: -76.524
flat angles P-C4'-P energy: -57.284
tors. eta vs tors. theta energy: -113.658
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: 10
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -1250.021471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.021471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.111914 (E_RNA)
where:
Base-Base interactions energy: -903.557
where: short stacking energy: -361.756
Base-Backbone interact. energy: 0.354
local terms energy: -347.908596
where:
bonds (distance) C4'-P energy: -60.072
bonds (distance) P-C4' energy: -65.442
flat angles C4'-P-C4' energy: -73.651
flat angles P-C4'-P energy: -46.209
tors. eta vs tors. theta energy: -102.534
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: 3
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -1203.506988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.506988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.033509 (E_RNA)
where:
Base-Base interactions energy: -880.053
where: short stacking energy: -364.215
Base-Backbone interact. energy: -1.046
local terms energy: -323.934425
where:
bonds (distance) C4'-P energy: -49.383
bonds (distance) P-C4' energy: -59.620
flat angles C4'-P-C4' energy: -65.216
flat angles P-C4'-P energy: -44.711
tors. eta vs tors. theta energy: -105.004
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -1196.580473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.580473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.000206 (E_RNA)
where:
Base-Base interactions energy: -852.513
where: short stacking energy: -354.160
Base-Backbone interact. energy: -0.788
local terms energy: -343.699650
where:
bonds (distance) C4'-P energy: -56.015
bonds (distance) P-C4' energy: -60.141
flat angles C4'-P-C4' energy: -72.747
flat angles P-C4'-P energy: -45.426
tors. eta vs tors. theta energy: -109.372
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: 5, replica: 4
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -1177.692564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.692564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.257716 (E_RNA)
where:
Base-Base interactions energy: -840.564
where: short stacking energy: -350.849
Base-Backbone interact. energy: -0.102
local terms energy: -337.591944
where:
bonds (distance) C4'-P energy: -62.651
bonds (distance) P-C4' energy: -58.015
flat angles C4'-P-C4' energy: -70.386
flat angles P-C4'-P energy: -44.624
tors. eta vs tors. theta energy: -101.916
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -1112.614698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.614698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.152750 (E_RNA)
where:
Base-Base interactions energy: -813.598
where: short stacking energy: -345.986
Base-Backbone interact. energy: -0.397
local terms energy: -300.157408
where:
bonds (distance) C4'-P energy: -49.693
bonds (distance) P-C4' energy: -51.034
flat angles C4'-P-C4' energy: -59.864
flat angles P-C4'-P energy: -41.889
tors. eta vs tors. theta energy: -97.677
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: 7
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -1149.069775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.069775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.131468 (E_RNA)
where:
Base-Base interactions energy: -825.992
where: short stacking energy: -358.377
Base-Backbone interact. energy: -0.604
local terms energy: -323.535218
where:
bonds (distance) C4'-P energy: -52.077
bonds (distance) P-C4' energy: -61.027
flat angles C4'-P-C4' energy: -70.502
flat angles P-C4'-P energy: -32.659
tors. eta vs tors. theta energy: -107.269
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: 1
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -1051.521579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.521579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.872516 (E_RNA)
where:
Base-Base interactions energy: -765.870
where: short stacking energy: -322.658
Base-Backbone interact. energy: 2.154
local terms energy: -288.156188
where:
bonds (distance) C4'-P energy: -47.956
bonds (distance) P-C4' energy: -46.018
flat angles C4'-P-C4' energy: -63.470
flat angles P-C4'-P energy: -37.571
tors. eta vs tors. theta energy: -93.142
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: 9, replica: 8
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -1039.142691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.142691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.151845 (E_RNA)
where:
Base-Base interactions energy: -755.269
where: short stacking energy: -302.898
Base-Backbone interact. energy: 1.241
local terms energy: -287.123830
where:
bonds (distance) C4'-P energy: -51.778
bonds (distance) P-C4' energy: -50.768
flat angles C4'-P-C4' energy: -63.695
flat angles P-C4'-P energy: -35.722
tors. eta vs tors. theta energy: -85.161
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -1019.573060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.573060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.577064 (E_RNA)
where:
Base-Base interactions energy: -753.369
where: short stacking energy: -321.133
Base-Backbone interact. energy: -0.912
local terms energy: -268.296068
where:
bonds (distance) C4'-P energy: -43.279
bonds (distance) P-C4' energy: -49.448
flat angles C4'-P-C4' energy: -53.482
flat angles P-C4'-P energy: -33.884
tors. eta vs tors. theta energy: -88.201
Dist. restrs. and SS energy: 3.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1250.319301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.319301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.046529 (E_RNA)
where:
Base-Base interactions energy: -891.546
where: short stacking energy: -388.872
Base-Backbone interact. energy: -1.164
local terms energy: -358.336889
where:
bonds (distance) C4'-P energy: -67.445
bonds (distance) P-C4' energy: -55.127
flat angles C4'-P-C4' energy: -67.379
flat angles P-C4'-P energy: -56.726
tors. eta vs tors. theta energy: -111.659
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: 2, replica: 10
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -1239.389843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.389843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.266936 (E_RNA)
where:
Base-Base interactions energy: -904.657
where: short stacking energy: -365.534
Base-Backbone interact. energy: -4.726
local terms energy: -330.883850
where:
bonds (distance) C4'-P energy: -61.821
bonds (distance) P-C4' energy: -57.910
flat angles C4'-P-C4' energy: -69.578
flat angles P-C4'-P energy: -43.162
tors. eta vs tors. theta energy: -98.413
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -1223.208902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.208902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.903826 (E_RNA)
where:
Base-Base interactions energy: -887.885
where: short stacking energy: -381.856
Base-Backbone interact. energy: -1.334
local terms energy: -334.684922
where:
bonds (distance) C4'-P energy: -55.592
bonds (distance) P-C4' energy: -62.256
flat angles C4'-P-C4' energy: -65.068
flat angles P-C4'-P energy: -45.559
tors. eta vs tors. theta energy: -106.210
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: 2
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -1195.169429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.169429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.034188 (E_RNA)
where:
Base-Base interactions energy: -850.721
where: short stacking energy: -365.069
Base-Backbone interact. energy: -0.667
local terms energy: -344.646224
where:
bonds (distance) C4'-P energy: -57.588
bonds (distance) P-C4' energy: -56.360
flat angles C4'-P-C4' energy: -73.262
flat angles P-C4'-P energy: -48.632
tors. eta vs tors. theta energy: -108.805
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: 5, replica: 4
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -1176.995794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.995794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.839019 (E_RNA)
where:
Base-Base interactions energy: -849.330
where: short stacking energy: -355.477
Base-Backbone interact. energy: -2.568
local terms energy: -325.940843
where:
bonds (distance) C4'-P energy: -48.635
bonds (distance) P-C4' energy: -54.518
flat angles C4'-P-C4' energy: -71.310
flat angles P-C4'-P energy: -48.777
tors. eta vs tors. theta energy: -102.700
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: 6, replica: 7
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -1179.690822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.690822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.412680 (E_RNA)
where:
Base-Base interactions energy: -851.789
where: short stacking energy: -374.461
Base-Backbone interact. energy: 1.714
local terms energy: -330.337577
where:
bonds (distance) C4'-P energy: -58.913
bonds (distance) P-C4' energy: -41.835
flat angles C4'-P-C4' energy: -69.503
flat angles P-C4'-P energy: -48.166
tors. eta vs tors. theta energy: -111.921
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: 5
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -1099.816369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.816369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.494237 (E_RNA)
where:
Base-Base interactions energy: -800.563
where: short stacking energy: -361.315
Base-Backbone interact. energy: -0.653
local terms energy: -300.277416
where:
bonds (distance) C4'-P energy: -50.102
bonds (distance) P-C4' energy: -60.413
flat angles C4'-P-C4' energy: -55.469
flat angles P-C4'-P energy: -38.224
tors. eta vs tors. theta energy: -96.070
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -1087.925086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.925086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.923450 (E_RNA)
where:
Base-Base interactions energy: -803.251
where: short stacking energy: -313.958
Base-Backbone interact. energy: 1.248
local terms energy: -286.920437
where:
bonds (distance) C4'-P energy: -56.892
bonds (distance) P-C4' energy: -41.013
flat angles C4'-P-C4' energy: -65.136
flat angles P-C4'-P energy: -36.376
tors. eta vs tors. theta energy: -87.503
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: 9, replica: 1
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -1037.940854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.940854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.923757 (E_RNA)
where:
Base-Base interactions energy: -752.068
where: short stacking energy: -304.176
Base-Backbone interact. energy: -0.796
local terms energy: -286.060052
where:
bonds (distance) C4'-P energy: -43.843
bonds (distance) P-C4' energy: -49.298
flat angles C4'-P-C4' energy: -57.704
flat angles P-C4'-P energy: -42.768
tors. eta vs tors. theta energy: -92.447
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -1018.547388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.547388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.462498 (E_RNA)
where:
Base-Base interactions energy: -729.925
where: short stacking energy: -285.825
Base-Backbone interact. energy: 4.075
local terms energy: -294.612239
where:
bonds (distance) C4'-P energy: -47.111
bonds (distance) P-C4' energy: -53.647
flat angles C4'-P-C4' energy: -62.150
flat angles P-C4'-P energy: -49.761
tors. eta vs tors. theta energy: -81.943
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1265.490570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.490570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.126007 (E_RNA)
where:
Base-Base interactions energy: -903.745
where: short stacking energy: -399.424
Base-Backbone interact. energy: -0.157
local terms energy: -362.223831
where:
bonds (distance) C4'-P energy: -62.234
bonds (distance) P-C4' energy: -67.406
flat angles C4'-P-C4' energy: -73.504
flat angles P-C4'-P energy: -48.594
tors. eta vs tors. theta energy: -110.486
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: 10
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -1246.800992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.800992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.339111 (E_RNA)
where:
Base-Base interactions energy: -924.318
where: short stacking energy: -381.606
Base-Backbone interact. energy: 0.376
local terms energy: -323.396720
where:
bonds (distance) C4'-P energy: -38.589
bonds (distance) P-C4' energy: -57.490
flat angles C4'-P-C4' energy: -72.897
flat angles P-C4'-P energy: -53.005
tors. eta vs tors. theta energy: -101.416
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: 3
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -1206.839152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.839152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.397742 (E_RNA)
where:
Base-Base interactions energy: -863.176
where: short stacking energy: -366.528
Base-Backbone interact. energy: -0.336
local terms energy: -344.885726
where:
bonds (distance) C4'-P energy: -60.031
bonds (distance) P-C4' energy: -62.853
flat angles C4'-P-C4' energy: -67.543
flat angles P-C4'-P energy: -50.105
tors. eta vs tors. theta energy: -104.353
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -1194.153792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.153792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.908347 (E_RNA)
where:
Base-Base interactions energy: -864.185
where: short stacking energy: -365.421
Base-Backbone interact. energy: -0.582
local terms energy: -331.140615
where:
bonds (distance) C4'-P energy: -62.418
bonds (distance) P-C4' energy: -48.445
flat angles C4'-P-C4' energy: -69.644
flat angles P-C4'-P energy: -44.837
tors. eta vs tors. theta energy: -105.797
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: 5, replica: 7
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -1174.044678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.044678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.048389 (E_RNA)
where:
Base-Base interactions energy: -828.833
where: short stacking energy: -348.344
Base-Backbone interact. energy: -2.784
local terms energy: -343.431681
where:
bonds (distance) C4'-P energy: -67.504
bonds (distance) P-C4' energy: -59.874
flat angles C4'-P-C4' energy: -67.096
flat angles P-C4'-P energy: -42.145
tors. eta vs tors. theta energy: -106.813
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -1153.492323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.492323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.848405 (E_RNA)
where:
Base-Base interactions energy: -823.501
where: short stacking energy: -342.230
Base-Backbone interact. energy: -0.755
local terms energy: -330.592665
where:
bonds (distance) C4'-P energy: -61.815
bonds (distance) P-C4' energy: -61.437
flat angles C4'-P-C4' energy: -65.848
flat angles P-C4'-P energy: -38.876
tors. eta vs tors. theta energy: -102.616
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: 7, replica: 5
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -1099.242565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.242565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.994001 (E_RNA)
where:
Base-Base interactions energy: -790.402
where: short stacking energy: -319.159
Base-Backbone interact. energy: 1.646
local terms energy: -311.238525
where:
bonds (distance) C4'-P energy: -55.011
bonds (distance) P-C4' energy: -50.390
flat angles C4'-P-C4' energy: -67.147
flat angles P-C4'-P energy: -45.163
tors. eta vs tors. theta energy: -93.527
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: 8
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -1074.871637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.871637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.269339 (E_RNA)
where:
Base-Base interactions energy: -786.736
where: short stacking energy: -310.524
Base-Backbone interact. energy: 0.039
local terms energy: -290.572683
where:
bonds (distance) C4'-P energy: -48.675
bonds (distance) P-C4' energy: -43.410
flat angles C4'-P-C4' energy: -63.925
flat angles P-C4'-P energy: -43.786
tors. eta vs tors. theta energy: -90.777
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -1040.444391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.444391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.149760 (E_RNA)
where:
Base-Base interactions energy: -758.245
where: short stacking energy: -320.613
Base-Backbone interact. energy: 2.210
local terms energy: -287.115100
where:
bonds (distance) C4'-P energy: -49.406
bonds (distance) P-C4' energy: -48.556
flat angles C4'-P-C4' energy: -50.501
flat angles P-C4'-P energy: -53.270
tors. eta vs tors. theta energy: -85.382
Dist. restrs. and SS energy: 2.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -979.181019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.181019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.739575 (E_RNA)
where:
Base-Base interactions energy: -723.012
where: short stacking energy: -294.623
Base-Backbone interact. energy: -1.489
local terms energy: -258.238896
where:
bonds (distance) C4'-P energy: -33.335
bonds (distance) P-C4' energy: -47.755
flat angles C4'-P-C4' energy: -63.662
flat angles P-C4'-P energy: -31.657
tors. eta vs tors. theta energy: -81.829
Dist. restrs. and SS energy: 3.559 (S_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: 327
Temperature: 0.900000
Total energy: -1259.595148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.595148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.286981 (E_RNA)
where:
Base-Base interactions energy: -890.482
where: short stacking energy: -379.990
Base-Backbone interact. energy: -1.352
local terms energy: -368.452759
where:
bonds (distance) C4'-P energy: -65.971
bonds (distance) P-C4' energy: -56.343
flat angles C4'-P-C4' energy: -76.223
flat angles P-C4'-P energy: -56.844
tors. eta vs tors. theta energy: -113.071
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1256.951670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.951670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.121088 (E_RNA)
where:
Base-Base interactions energy: -908.972
where: short stacking energy: -372.130
Base-Backbone interact. energy: 0.091
local terms energy: -349.240040
where:
bonds (distance) C4'-P energy: -67.092
bonds (distance) P-C4' energy: -53.944
flat angles C4'-P-C4' energy: -71.758
flat angles P-C4'-P energy: -55.905
tors. eta vs tors. theta energy: -100.540
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -1211.638918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.638918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.598094 (E_RNA)
where:
Base-Base interactions energy: -860.882
where: short stacking energy: -370.173
Base-Backbone interact. energy: -0.820
local terms energy: -350.896501
where:
bonds (distance) C4'-P energy: -56.560
bonds (distance) P-C4' energy: -57.571
flat angles C4'-P-C4' energy: -74.393
flat angles P-C4'-P energy: -50.301
tors. eta vs tors. theta energy: -112.071
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: 4, replica: 2
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -1209.383643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.383643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.107308 (E_RNA)
where:
Base-Base interactions energy: -854.726
where: short stacking energy: -366.713
Base-Backbone interact. energy: 0.204
local terms energy: -356.585590
where:
bonds (distance) C4'-P energy: -58.709
bonds (distance) P-C4' energy: -59.428
flat angles C4'-P-C4' energy: -74.879
flat angles P-C4'-P energy: -54.237
tors. eta vs tors. theta energy: -109.333
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -1175.780720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.780720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.678751 (E_RNA)
where:
Base-Base interactions energy: -830.930
where: short stacking energy: -360.817
Base-Backbone interact. energy: -0.461
local terms energy: -345.287490
where:
bonds (distance) C4'-P energy: -53.331
bonds (distance) P-C4' energy: -62.480
flat angles C4'-P-C4' energy: -71.391
flat angles P-C4'-P energy: -51.201
tors. eta vs tors. theta energy: -106.884
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -1160.003082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.003082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.725695 (E_RNA)
where:
Base-Base interactions energy: -840.858
where: short stacking energy: -349.847
Base-Backbone interact. energy: -0.652
local terms energy: -319.215151
where:
bonds (distance) C4'-P energy: -59.387
bonds (distance) P-C4' energy: -51.891
flat angles C4'-P-C4' energy: -71.230
flat angles P-C4'-P energy: -40.690
tors. eta vs tors. theta energy: -96.017
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: 5
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -1096.344846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.344846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.352912 (E_RNA)
where:
Base-Base interactions energy: -795.954
where: short stacking energy: -333.811
Base-Backbone interact. energy: 1.712
local terms energy: -303.110707
where:
bonds (distance) C4'-P energy: -46.626
bonds (distance) P-C4' energy: -53.559
flat angles C4'-P-C4' energy: -59.024
flat angles P-C4'-P energy: -47.235
tors. eta vs tors. theta energy: -96.667
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -1093.625669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.625669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.460030 (E_RNA)
where:
Base-Base interactions energy: -783.761
where: short stacking energy: -314.069
Base-Backbone interact. energy: -1.554
local terms energy: -311.145234
where:
bonds (distance) C4'-P energy: -53.131
bonds (distance) P-C4' energy: -65.856
flat angles C4'-P-C4' energy: -65.799
flat angles P-C4'-P energy: -39.006
tors. eta vs tors. theta energy: -87.354
Dist. restrs. and SS energy: 2.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -1022.661199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.661199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.529207 (E_RNA)
where:
Base-Base interactions energy: -772.528
where: short stacking energy: -309.054
Base-Backbone interact. energy: 0.545
local terms energy: -251.545939
where:
bonds (distance) C4'-P energy: -37.802
bonds (distance) P-C4' energy: -36.994
flat angles C4'-P-C4' energy: -45.080
flat angles P-C4'-P energy: -39.830
tors. eta vs tors. theta energy: -91.840
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -1005.011573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.011573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.310587 (E_RNA)
where:
Base-Base interactions energy: -745.770
where: short stacking energy: -311.583
Base-Backbone interact. energy: -2.040
local terms energy: -261.499903
where:
bonds (distance) C4'-P energy: -45.005
bonds (distance) P-C4' energy: -28.314
flat angles C4'-P-C4' energy: -72.796
flat angles P-C4'-P energy: -34.605
tors. eta vs tors. theta energy: -80.780
Dist. restrs. and SS energy: 4.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1252.819609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.819609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.547972 (E_RNA)
where:
Base-Base interactions energy: -891.930
where: short stacking energy: -378.763
Base-Backbone interact. energy: -1.025
local terms energy: -360.593214
where:
bonds (distance) C4'-P energy: -61.530
bonds (distance) P-C4' energy: -63.362
flat angles C4'-P-C4' energy: -68.663
flat angles P-C4'-P energy: -51.317
tors. eta vs tors. theta energy: -115.722
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: 10
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -1236.820125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.820125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.457106 (E_RNA)
where:
Base-Base interactions energy: -912.074
where: short stacking energy: -360.262
Base-Backbone interact. energy: 1.288
local terms energy: -326.671705
where:
bonds (distance) C4'-P energy: -62.182
bonds (distance) P-C4' energy: -63.134
flat angles C4'-P-C4' energy: -64.049
flat angles P-C4'-P energy: -40.697
tors. eta vs tors. theta energy: -96.609
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: 3, replica: 2
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -1204.609626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.609626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.498605 (E_RNA)
where:
Base-Base interactions energy: -862.559
where: short stacking energy: -358.938
Base-Backbone interact. energy: -0.354
local terms energy: -343.585807
where:
bonds (distance) C4'-P energy: -60.743
bonds (distance) P-C4' energy: -55.020
flat angles C4'-P-C4' energy: -73.071
flat angles P-C4'-P energy: -47.429
tors. eta vs tors. theta energy: -107.322
Dist. restrs. and SS energy: 1.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -1203.650595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.650595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.095536 (E_RNA)
where:
Base-Base interactions energy: -868.457
where: short stacking energy: -370.041
Base-Backbone interact. energy: -0.728
local terms energy: -335.910224
where:
bonds (distance) C4'-P energy: -57.030
bonds (distance) P-C4' energy: -51.011
flat angles C4'-P-C4' energy: -68.720
flat angles P-C4'-P energy: -50.887
tors. eta vs tors. theta energy: -108.262
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: 5, replica: 4
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -1147.020554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.020554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.875427 (E_RNA)
where:
Base-Base interactions energy: -844.157
where: short stacking energy: -338.902
Base-Backbone interact. energy: -1.623
local terms energy: -302.095563
where:
bonds (distance) C4'-P energy: -58.501
bonds (distance) P-C4' energy: -40.907
flat angles C4'-P-C4' energy: -60.210
flat angles P-C4'-P energy: -44.730
tors. eta vs tors. theta energy: -97.748
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -1169.843098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.843098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.472149 (E_RNA)
where:
Base-Base interactions energy: -850.745
where: short stacking energy: -358.800
Base-Backbone interact. energy: 1.201
local terms energy: -321.928616
where:
bonds (distance) C4'-P energy: -57.055
bonds (distance) P-C4' energy: -56.580
flat angles C4'-P-C4' energy: -60.066
flat angles P-C4'-P energy: -42.754
tors. eta vs tors. theta energy: -105.473
Dist. restrs. and SS energy: 1.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -1089.484814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.484814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.063525 (E_RNA)
where:
Base-Base interactions energy: -795.065
where: short stacking energy: -332.847
Base-Backbone interact. energy: -0.422
local terms energy: -295.577382
where:
bonds (distance) C4'-P energy: -45.888
bonds (distance) P-C4' energy: -62.079
flat angles C4'-P-C4' energy: -60.890
flat angles P-C4'-P energy: -35.555
tors. eta vs tors. theta energy: -91.165
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -1099.616986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.616986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.437371 (E_RNA)
where:
Base-Base interactions energy: -807.856
where: short stacking energy: -348.984
Base-Backbone interact. energy: 0.261
local terms energy: -292.841724
where:
bonds (distance) C4'-P energy: -44.311
bonds (distance) P-C4' energy: -46.419
flat angles C4'-P-C4' energy: -64.496
flat angles P-C4'-P energy: -42.883
tors. eta vs tors. theta energy: -94.733
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: 9, replica: 9
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -1037.544680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.544680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.473084 (E_RNA)
where:
Base-Base interactions energy: -768.962
where: short stacking energy: -323.564
Base-Backbone interact. energy: 2.103
local terms energy: -273.614164
where:
bonds (distance) C4'-P energy: -43.797
bonds (distance) P-C4' energy: -45.581
flat angles C4'-P-C4' energy: -61.344
flat angles P-C4'-P energy: -37.871
tors. eta vs tors. theta energy: -85.021
Dist. restrs. and SS energy: 2.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -972.788452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.788452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.242931 (E_RNA)
where:
Base-Base interactions energy: -707.416
where: short stacking energy: -275.247
Base-Backbone interact. energy: 2.403
local terms energy: -269.229536
where:
bonds (distance) C4'-P energy: -38.279
bonds (distance) P-C4' energy: -53.831
flat angles C4'-P-C4' energy: -63.597
flat angles P-C4'-P energy: -30.757
tors. eta vs tors. theta energy: -82.766
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: 1, replica: 6
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1263.901523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.901523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.640515 (E_RNA)
where:
Base-Base interactions energy: -899.512
where: short stacking energy: -380.976
Base-Backbone interact. energy: -0.539
local terms energy: -364.588996
where:
bonds (distance) C4'-P energy: -64.013
bonds (distance) P-C4' energy: -56.820
flat angles C4'-P-C4' energy: -76.859
flat angles P-C4'-P energy: -50.756
tors. eta vs tors. theta energy: -116.142
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: 10
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -1246.180115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.180115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.729065 (E_RNA)
where:
Base-Base interactions energy: -900.688
where: short stacking energy: -358.533
Base-Backbone interact. energy: 3.101
local terms energy: -349.141690
where:
bonds (distance) C4'-P energy: -60.636
bonds (distance) P-C4' energy: -67.418
flat angles C4'-P-C4' energy: -71.262
flat angles P-C4'-P energy: -48.136
tors. eta vs tors. theta energy: -101.690
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: 329
Temperature: 1.000000
Total energy: -1210.082692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.082692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.325348 (E_RNA)
where:
Base-Base interactions energy: -870.725
where: short stacking energy: -358.715
Base-Backbone interact. energy: -0.212
local terms energy: -340.388798
where:
bonds (distance) C4'-P energy: -55.712
bonds (distance) P-C4' energy: -61.972
flat angles C4'-P-C4' energy: -71.144
flat angles P-C4'-P energy: -45.607
tors. eta vs tors. theta energy: -105.953
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -1185.466981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.466981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.808349 (E_RNA)
where:
Base-Base interactions energy: -852.422
where: short stacking energy: -353.437
Base-Backbone interact. energy: -0.809
local terms energy: -333.576615
where:
bonds (distance) C4'-P energy: -61.542
bonds (distance) P-C4' energy: -44.931
flat angles C4'-P-C4' energy: -72.055
flat angles P-C4'-P energy: -53.501
tors. eta vs tors. theta energy: -101.547
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -1192.765768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.765768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.953422 (E_RNA)
where:
Base-Base interactions energy: -854.247
where: short stacking energy: -357.964
Base-Backbone interact. energy: -0.464
local terms energy: -339.242720
where:
bonds (distance) C4'-P energy: -56.006
bonds (distance) P-C4' energy: -61.931
flat angles C4'-P-C4' energy: -63.817
flat angles P-C4'-P energy: -46.975
tors. eta vs tors. theta energy: -110.515
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -1154.137155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.137155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.011864 (E_RNA)
where:
Base-Base interactions energy: -822.447
where: short stacking energy: -345.630
Base-Backbone interact. energy: 1.054
local terms energy: -333.618306
where:
bonds (distance) C4'-P energy: -69.859
bonds (distance) P-C4' energy: -60.153
flat angles C4'-P-C4' energy: -67.274
flat angles P-C4'-P energy: -34.882
tors. eta vs tors. theta energy: -101.451
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: 7, replica: 8
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -1086.655143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.655143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.702407 (E_RNA)
where:
Base-Base interactions energy: -783.910
where: short stacking energy: -316.618
Base-Backbone interact. energy: -0.321
local terms energy: -303.471293
where:
bonds (distance) C4'-P energy: -45.034
bonds (distance) P-C4' energy: -59.041
flat angles C4'-P-C4' energy: -70.338
flat angles P-C4'-P energy: -43.396
tors. eta vs tors. theta energy: -85.662
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -1068.284076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.284076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.774456 (E_RNA)
where:
Base-Base interactions energy: -759.660
where: short stacking energy: -315.192
Base-Backbone interact. energy: 1.712
local terms energy: -311.826834
where:
bonds (distance) C4'-P energy: -63.041
bonds (distance) P-C4' energy: -53.524
flat angles C4'-P-C4' energy: -63.026
flat angles P-C4'-P energy: -44.132
tors. eta vs tors. theta energy: -88.104
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -1040.128781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.128781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.274178 (E_RNA)
where:
Base-Base interactions energy: -754.088
where: short stacking energy: -318.241
Base-Backbone interact. energy: 3.746
local terms energy: -292.932996
where:
bonds (distance) C4'-P energy: -44.309
bonds (distance) P-C4' energy: -49.607
flat angles C4'-P-C4' energy: -67.955
flat angles P-C4'-P energy: -40.398
tors. eta vs tors. theta energy: -90.665
Dist. restrs. and SS energy: 3.145 (S_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: 329
Temperature: 1.350000
Total energy: -983.214318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.214318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.793505 (E_RNA)
where:
Base-Base interactions energy: -734.005
where: short stacking energy: -300.513
Base-Backbone interact. energy: -1.494
local terms energy: -250.294300
where:
bonds (distance) C4'-P energy: -43.052
bonds (distance) P-C4' energy: -33.177
flat angles C4'-P-C4' energy: -57.853
flat angles P-C4'-P energy: -33.766
tors. eta vs tors. theta energy: -82.446
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: 10
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1256.721680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.721680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.286671 (E_RNA)
where:
Base-Base interactions energy: -909.559
where: short stacking energy: -372.975
Base-Backbone interact. energy: -2.488
local terms energy: -345.240358
where:
bonds (distance) C4'-P energy: -63.187
bonds (distance) P-C4' energy: -59.403
flat angles C4'-P-C4' energy: -73.123
flat angles P-C4'-P energy: -46.211
tors. eta vs tors. theta energy: -103.316
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -1239.740812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.740812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.399775 (E_RNA)
where:
Base-Base interactions energy: -886.586
where: short stacking energy: -381.865
Base-Backbone interact. energy: -2.230
local terms energy: -351.583285
where:
bonds (distance) C4'-P energy: -51.883
bonds (distance) P-C4' energy: -60.020
flat angles C4'-P-C4' energy: -72.609
flat angles P-C4'-P energy: -55.155
tors. eta vs tors. theta energy: -111.917
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -1199.831447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.831447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.386195 (E_RNA)
where:
Base-Base interactions energy: -873.219
where: short stacking energy: -348.290
Base-Backbone interact. energy: -2.083
local terms energy: -325.084677
where:
bonds (distance) C4'-P energy: -54.900
bonds (distance) P-C4' energy: -56.257
flat angles C4'-P-C4' energy: -63.486
flat angles P-C4'-P energy: -49.425
tors. eta vs tors. theta energy: -101.017
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: 2
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -1198.497353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.497353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.741547 (E_RNA)
where:
Base-Base interactions energy: -875.903
where: short stacking energy: -367.309
Base-Backbone interact. energy: -0.091
local terms energy: -322.747256
where:
bonds (distance) C4'-P energy: -57.467
bonds (distance) P-C4' energy: -49.031
flat angles C4'-P-C4' energy: -67.254
flat angles P-C4'-P energy: -44.045
tors. eta vs tors. theta energy: -104.951
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -1178.999690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.999690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.731175 (E_RNA)
where:
Base-Base interactions energy: -845.811
where: short stacking energy: -363.402
Base-Backbone interact. energy: -0.680
local terms energy: -333.240735
where:
bonds (distance) C4'-P energy: -48.773
bonds (distance) P-C4' energy: -54.961
flat angles C4'-P-C4' energy: -67.184
flat angles P-C4'-P energy: -57.119
tors. eta vs tors. theta energy: -105.203
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: 7
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -1142.430815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.430815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.371705 (E_RNA)
where:
Base-Base interactions energy: -817.086
where: short stacking energy: -359.827
Base-Backbone interact. energy: -2.291
local terms energy: -323.995074
where:
bonds (distance) C4'-P energy: -46.246
bonds (distance) P-C4' energy: -59.188
flat angles C4'-P-C4' energy: -69.028
flat angles P-C4'-P energy: -39.993
tors. eta vs tors. theta energy: -109.541
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: 7, replica: 5
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -1077.424959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.424959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.928426 (E_RNA)
where:
Base-Base interactions energy: -771.748
where: short stacking energy: -330.276
Base-Backbone interact. energy: -1.553
local terms energy: -305.627499
where:
bonds (distance) C4'-P energy: -53.827
bonds (distance) P-C4' energy: -45.832
flat angles C4'-P-C4' energy: -64.934
flat angles P-C4'-P energy: -44.625
tors. eta vs tors. theta energy: -96.409
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -1075.621044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.621044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.806299 (E_RNA)
where:
Base-Base interactions energy: -799.268
where: short stacking energy: -328.363
Base-Backbone interact. energy: 1.851
local terms energy: -281.389781
where:
bonds (distance) C4'-P energy: -43.399
bonds (distance) P-C4' energy: -49.983
flat angles C4'-P-C4' energy: -62.004
flat angles P-C4'-P energy: -41.501
tors. eta vs tors. theta energy: -84.502
Dist. restrs. and SS energy: 3.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -991.067504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.067504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.573253 (E_RNA)
where:
Base-Base interactions energy: -735.372
where: short stacking energy: -294.338
Base-Backbone interact. energy: -0.492
local terms energy: -256.709700
where:
bonds (distance) C4'-P energy: -57.424
bonds (distance) P-C4' energy: -43.601
flat angles C4'-P-C4' energy: -50.372
flat angles P-C4'-P energy: -30.525
tors. eta vs tors. theta energy: -74.789
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: 9
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -1017.725238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.725238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.156772 (E_RNA)
where:
Base-Base interactions energy: -737.991
where: short stacking energy: -307.962
Base-Backbone interact. energy: -0.383
local terms energy: -282.782898
where:
bonds (distance) C4'-P energy: -48.202
bonds (distance) P-C4' energy: -49.891
flat angles C4'-P-C4' energy: -62.083
flat angles P-C4'-P energy: -36.783
tors. eta vs tors. theta energy: -85.823
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: 1, replica: 10
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -1262.036371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.036371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.985160 (E_RNA)
where:
Base-Base interactions energy: -918.267
where: short stacking energy: -363.339
Base-Backbone interact. energy: -2.860
local terms energy: -341.858142
where:
bonds (distance) C4'-P energy: -58.397
bonds (distance) P-C4' energy: -62.636
flat angles C4'-P-C4' energy: -70.760
flat angles P-C4'-P energy: -48.715
tors. eta vs tors. theta energy: -101.349
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: 4
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -1224.781117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.781117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.668977 (E_RNA)
where:
Base-Base interactions energy: -892.054
where: short stacking energy: -366.674
Base-Backbone interact. energy: -0.863
local terms energy: -332.751969
where:
bonds (distance) C4'-P energy: -56.606
bonds (distance) P-C4' energy: -51.848
flat angles C4'-P-C4' energy: -66.968
flat angles P-C4'-P energy: -54.705
tors. eta vs tors. theta energy: -102.625
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: 6
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -1217.458967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.458967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.472198 (E_RNA)
where:
Base-Base interactions energy: -863.774
where: short stacking energy: -364.057
Base-Backbone interact. energy: -0.769
local terms energy: -353.929973
where:
bonds (distance) C4'-P energy: -58.567
bonds (distance) P-C4' energy: -59.547
flat angles C4'-P-C4' energy: -73.646
flat angles P-C4'-P energy: -57.536
tors. eta vs tors. theta energy: -104.634
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -1214.315261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.315261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.668832 (E_RNA)
where:
Base-Base interactions energy: -883.756
where: short stacking energy: -369.073
Base-Backbone interact. energy: -0.294
local terms energy: -330.618004
where:
bonds (distance) C4'-P energy: -50.230
bonds (distance) P-C4' energy: -51.899
flat angles C4'-P-C4' energy: -67.507
flat angles P-C4'-P energy: -51.902
tors. eta vs tors. theta energy: -109.080
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: 5, replica: 3
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -1185.488143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.488143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.079275 (E_RNA)
where:
Base-Base interactions energy: -833.869
where: short stacking energy: -352.934
Base-Backbone interact. energy: -0.276
local terms energy: -352.934107
where:
bonds (distance) C4'-P energy: -65.535
bonds (distance) P-C4' energy: -67.464
flat angles C4'-P-C4' energy: -67.491
flat angles P-C4'-P energy: -45.421
tors. eta vs tors. theta energy: -107.023
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: 6, replica: 7
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -1150.802653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.802653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.233247 (E_RNA)
where:
Base-Base interactions energy: -823.782
where: short stacking energy: -346.835
Base-Backbone interact. energy: -0.740
local terms energy: -327.711033
where:
bonds (distance) C4'-P energy: -57.246
bonds (distance) P-C4' energy: -54.325
flat angles C4'-P-C4' energy: -65.581
flat angles P-C4'-P energy: -43.147
tors. eta vs tors. theta energy: -107.411
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: 7, replica: 5
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -1077.190178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.190178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.379688 (E_RNA)
where:
Base-Base interactions energy: -781.309
where: short stacking energy: -315.832
Base-Backbone interact. energy: -2.385
local terms energy: -294.685683
where:
bonds (distance) C4'-P energy: -54.297
bonds (distance) P-C4' energy: -54.662
flat angles C4'-P-C4' energy: -56.583
flat angles P-C4'-P energy: -44.590
tors. eta vs tors. theta energy: -84.554
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: 8, replica: 1
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -1034.700606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.700606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.204666 (E_RNA)
where:
Base-Base interactions energy: -749.803
where: short stacking energy: -311.556
Base-Backbone interact. energy: -2.348
local terms energy: -284.054479
where:
bonds (distance) C4'-P energy: -54.868
bonds (distance) P-C4' energy: -48.228
flat angles C4'-P-C4' energy: -64.358
flat angles P-C4'-P energy: -37.159
tors. eta vs tors. theta energy: -79.442
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: 8
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -1024.634189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.634189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.297986 (E_RNA)
where:
Base-Base interactions energy: -766.497
where: short stacking energy: -302.099
Base-Backbone interact. energy: -2.616
local terms energy: -257.185414
where:
bonds (distance) C4'-P energy: -37.531
bonds (distance) P-C4' energy: -50.606
flat angles C4'-P-C4' energy: -60.468
flat angles P-C4'-P energy: -28.036
tors. eta vs tors. theta energy: -80.544
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: 10, replica: 9
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -995.720556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.720556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.726930 (E_RNA)
where:
Base-Base interactions energy: -716.345
where: short stacking energy: -292.084
Base-Backbone interact. energy: 0.906
local terms energy: -281.287971
where:
bonds (distance) C4'-P energy: -41.624
bonds (distance) P-C4' energy: -50.197
flat angles C4'-P-C4' energy: -60.516
flat angles P-C4'-P energy: -40.027
tors. eta vs tors. theta energy: -88.924
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: 1, replica: 10
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1248.310286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.310286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.264581 (E_RNA)
where:
Base-Base interactions energy: -885.333
where: short stacking energy: -351.685
Base-Backbone interact. energy: 0.452
local terms energy: -364.383804
where:
bonds (distance) C4'-P energy: -67.565
bonds (distance) P-C4' energy: -64.486
flat angles C4'-P-C4' energy: -77.685
flat angles P-C4'-P energy: -54.712
tors. eta vs tors. theta energy: -99.935
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: 2, replica: 4
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -1233.584302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.584302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.358723 (E_RNA)
where:
Base-Base interactions energy: -893.104
where: short stacking energy: -356.117
Base-Backbone interact. energy: -1.875
local terms energy: -339.380250
where:
bonds (distance) C4'-P energy: -60.984
bonds (distance) P-C4' energy: -54.331
flat angles C4'-P-C4' energy: -74.395
flat angles P-C4'-P energy: -45.670
tors. eta vs tors. theta energy: -104.001
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: 2
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -1208.477985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.477985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.025206 (E_RNA)
where:
Base-Base interactions energy: -851.144
where: short stacking energy: -362.875
Base-Backbone interact. energy: -0.918
local terms energy: -356.962577
where:
bonds (distance) C4'-P energy: -64.103
bonds (distance) P-C4' energy: -63.746
flat angles C4'-P-C4' energy: -71.076
flat angles P-C4'-P energy: -53.075
tors. eta vs tors. theta energy: -104.963
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: 6
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -1205.116912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.116912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.421360 (E_RNA)
where:
Base-Base interactions energy: -876.623
where: short stacking energy: -365.707
Base-Backbone interact. energy: -0.105
local terms energy: -329.693513
where:
bonds (distance) C4'-P energy: -57.633
bonds (distance) P-C4' energy: -54.361
flat angles C4'-P-C4' energy: -68.618
flat angles P-C4'-P energy: -40.910
tors. eta vs tors. theta energy: -108.172
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: 5, replica: 3
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -1189.486356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.486356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.269478 (E_RNA)
where:
Base-Base interactions energy: -854.804
where: short stacking energy: -374.267
Base-Backbone interact. energy: -0.115
local terms energy: -335.350609
where:
bonds (distance) C4'-P energy: -40.737
bonds (distance) P-C4' energy: -57.497
flat angles C4'-P-C4' energy: -70.199
flat angles P-C4'-P energy: -50.094
tors. eta vs tors. theta energy: -116.824
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: 6, replica: 7
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -1157.354337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.354337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.499045 (E_RNA)
where:
Base-Base interactions energy: -817.893
where: short stacking energy: -340.367
Base-Backbone interact. energy: 1.972
local terms energy: -342.578253
where:
bonds (distance) C4'-P energy: -64.269
bonds (distance) P-C4' energy: -54.464
flat angles C4'-P-C4' energy: -71.377
flat angles P-C4'-P energy: -48.286
tors. eta vs tors. theta energy: -104.183
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: 7, replica: 5
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -1109.620854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.620854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.296259 (E_RNA)
where:
Base-Base interactions energy: -799.129
where: short stacking energy: -338.151
Base-Backbone interact. energy: 0.169
local terms energy: -312.336099
where:
bonds (distance) C4'-P energy: -50.321
bonds (distance) P-C4' energy: -50.612
flat angles C4'-P-C4' energy: -64.914
flat angles P-C4'-P energy: -47.770
tors. eta vs tors. theta energy: -98.719
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: 8, replica: 1
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -1069.650325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.650325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.484038 (E_RNA)
where:
Base-Base interactions energy: -756.170
where: short stacking energy: -323.368
Base-Backbone interact. energy: 0.638
local terms energy: -317.952476
where:
bonds (distance) C4'-P energy: -57.941
bonds (distance) P-C4' energy: -60.451
flat angles C4'-P-C4' energy: -68.869
flat angles P-C4'-P energy: -35.236
tors. eta vs tors. theta energy: -95.456
Dist. restrs. and SS energy: 3.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -1034.939802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.939802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.429943 (E_RNA)
where:
Base-Base interactions energy: -747.949
where: short stacking energy: -298.857
Base-Backbone interact. energy: -2.029
local terms energy: -287.452176
where:
bonds (distance) C4'-P energy: -53.319
bonds (distance) P-C4' energy: -53.346
flat angles C4'-P-C4' energy: -54.714
flat angles P-C4'-P energy: -47.766
tors. eta vs tors. theta energy: -78.307
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: 9
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -1010.863458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.863458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.170857 (E_RNA)
where:
Base-Base interactions energy: -740.859
where: short stacking energy: -304.875
Base-Backbone interact. energy: -0.341
local terms energy: -272.970851
where:
bonds (distance) C4'-P energy: -35.181
bonds (distance) P-C4' energy: -42.436
flat angles C4'-P-C4' energy: -62.935
flat angles P-C4'-P energy: -50.487
tors. eta vs tors. theta energy: -81.933
Dist. restrs. and SS energy: 3.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1255.789939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.789939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.568472 (E_RNA)
where:
Base-Base interactions energy: -929.184
where: short stacking energy: -382.519
Base-Backbone interact. energy: 3.634
local terms energy: -331.017729
where:
bonds (distance) C4'-P energy: -53.438
bonds (distance) P-C4' energy: -59.931
flat angles C4'-P-C4' energy: -69.534
flat angles P-C4'-P energy: -48.733
tors. eta vs tors. theta energy: -99.382
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: 2, replica: 4
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -1211.183272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.183272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.524472 (E_RNA)
where:
Base-Base interactions energy: -862.871
where: short stacking energy: -363.917
Base-Backbone interact. energy: -1.023
local terms energy: -347.630985
where:
bonds (distance) C4'-P energy: -62.557
bonds (distance) P-C4' energy: -64.743
flat angles C4'-P-C4' energy: -65.468
flat angles P-C4'-P energy: -53.291
tors. eta vs tors. theta energy: -101.572
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -1210.414867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.414867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.030824 (E_RNA)
where:
Base-Base interactions energy: -872.967
where: short stacking energy: -373.104
Base-Backbone interact. energy: -1.264
local terms energy: -336.800202
where:
bonds (distance) C4'-P energy: -51.964
bonds (distance) P-C4' energy: -58.730
flat angles C4'-P-C4' energy: -73.789
flat angles P-C4'-P energy: -46.993
tors. eta vs tors. theta energy: -105.325
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: 4, replica: 3
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -1214.098291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.098291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.791267 (E_RNA)
where:
Base-Base interactions energy: -869.436
where: short stacking energy: -367.219
Base-Backbone interact. energy: -0.767
local terms energy: -344.588311
where:
bonds (distance) C4'-P energy: -60.430
bonds (distance) P-C4' energy: -60.349
flat angles C4'-P-C4' energy: -68.448
flat angles P-C4'-P energy: -49.663
tors. eta vs tors. theta energy: -105.699
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -1182.919324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.919324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.486068 (E_RNA)
where:
Base-Base interactions energy: -846.611
where: short stacking energy: -351.768
Base-Backbone interact. energy: -0.509
local terms energy: -336.366656
where:
bonds (distance) C4'-P energy: -57.437
bonds (distance) P-C4' energy: -56.242
flat angles C4'-P-C4' energy: -68.907
flat angles P-C4'-P energy: -47.467
tors. eta vs tors. theta energy: -106.313
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: 7
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -1155.561989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.561989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.175865 (E_RNA)
where:
Base-Base interactions energy: -818.959
where: short stacking energy: -348.525
Base-Backbone interact. energy: -0.736
local terms energy: -337.480273
where:
bonds (distance) C4'-P energy: -62.559
bonds (distance) P-C4' energy: -62.283
flat angles C4'-P-C4' energy: -65.128
flat angles P-C4'-P energy: -47.181
tors. eta vs tors. theta energy: -100.329
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -1115.867303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.867303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.469524 (E_RNA)
where:
Base-Base interactions energy: -809.284
where: short stacking energy: -343.690
Base-Backbone interact. energy: 3.072
local terms energy: -310.257557
where:
bonds (distance) C4'-P energy: -60.127
bonds (distance) P-C4' energy: -50.426
flat angles C4'-P-C4' energy: -61.493
flat angles P-C4'-P energy: -38.936
tors. eta vs tors. theta energy: -99.275
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -1051.412922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.412922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.613971 (E_RNA)
where:
Base-Base interactions energy: -769.237
where: short stacking energy: -316.219
Base-Backbone interact. energy: 0.240
local terms energy: -283.617032
where:
bonds (distance) C4'-P energy: -43.424
bonds (distance) P-C4' energy: -44.987
flat angles C4'-P-C4' energy: -70.904
flat angles P-C4'-P energy: -39.300
tors. eta vs tors. theta energy: -85.002
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -1039.866943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.866943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.704302 (E_RNA)
where:
Base-Base interactions energy: -762.659
where: short stacking energy: -306.568
Base-Backbone interact. energy: 7.135
local terms energy: -287.180353
where:
bonds (distance) C4'-P energy: -35.540
bonds (distance) P-C4' energy: -47.686
flat angles C4'-P-C4' energy: -66.755
flat angles P-C4'-P energy: -48.682
tors. eta vs tors. theta energy: -88.517
Dist. restrs. and SS energy: 2.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -1006.126071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.126071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.870953 (E_RNA)
where:
Base-Base interactions energy: -721.743
where: short stacking energy: -295.392
Base-Backbone interact. energy: 4.154
local terms energy: -294.282105
where:
bonds (distance) C4'-P energy: -57.397
bonds (distance) P-C4' energy: -52.960
flat angles C4'-P-C4' energy: -65.245
flat angles P-C4'-P energy: -37.963
tors. eta vs tors. theta energy: -80.717
Dist. restrs. and SS energy: 5.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1270.698910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.698910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.562375 (E_RNA)
where:
Base-Base interactions energy: -913.448
where: short stacking energy: -371.450
Base-Backbone interact. energy: -1.278
local terms energy: -356.837142
where:
bonds (distance) C4'-P energy: -61.836
bonds (distance) P-C4' energy: -66.079
flat angles C4'-P-C4' energy: -73.888
flat angles P-C4'-P energy: -51.046
tors. eta vs tors. theta energy: -103.989
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: 2, replica: 4
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -1237.676412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.676412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.462248 (E_RNA)
where:
Base-Base interactions energy: -889.790
where: short stacking energy: -364.981
Base-Backbone interact. energy: -0.452
local terms energy: -348.220025
where:
bonds (distance) C4'-P energy: -54.572
bonds (distance) P-C4' energy: -69.656
flat angles C4'-P-C4' energy: -72.940
flat angles P-C4'-P energy: -46.009
tors. eta vs tors. theta energy: -105.043
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -1241.432816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.432816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.965001 (E_RNA)
where:
Base-Base interactions energy: -893.249
where: short stacking energy: -376.623
Base-Backbone interact. energy: -0.194
local terms energy: -348.521337
where:
bonds (distance) C4'-P energy: -57.712
bonds (distance) P-C4' energy: -58.095
flat angles C4'-P-C4' energy: -69.908
flat angles P-C4'-P energy: -48.661
tors. eta vs tors. theta energy: -114.146
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: 3
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -1207.415532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.415532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.905564 (E_RNA)
where:
Base-Base interactions energy: -880.977
where: short stacking energy: -370.795
Base-Backbone interact. energy: -0.092
local terms energy: -326.836633
where:
bonds (distance) C4'-P energy: -44.780
bonds (distance) P-C4' energy: -50.348
flat angles C4'-P-C4' energy: -72.007
flat angles P-C4'-P energy: -51.327
tors. eta vs tors. theta energy: -108.375
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: 334
Temperature: 1.100000
Total energy: -1176.975747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.975747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.095871 (E_RNA)
where:
Base-Base interactions energy: -836.573
where: short stacking energy: -341.275
Base-Backbone interact. energy: -1.128
local terms energy: -340.395106
where:
bonds (distance) C4'-P energy: -60.310
bonds (distance) P-C4' energy: -55.781
flat angles C4'-P-C4' energy: -69.718
flat angles P-C4'-P energy: -50.944
tors. eta vs tors. theta energy: -103.642
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -1183.754570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.754570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.842985 (E_RNA)
where:
Base-Base interactions energy: -862.585
where: short stacking energy: -361.268
Base-Backbone interact. energy: -2.170
local terms energy: -320.088733
where:
bonds (distance) C4'-P energy: -58.899
bonds (distance) P-C4' energy: -38.132
flat angles C4'-P-C4' energy: -69.597
flat angles P-C4'-P energy: -48.482
tors. eta vs tors. theta energy: -104.979
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: 7, replica: 5
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -1100.611126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.611126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.886318 (E_RNA)
where:
Base-Base interactions energy: -782.261
where: short stacking energy: -322.490
Base-Backbone interact. energy: -1.420
local terms energy: -318.205513
where:
bonds (distance) C4'-P energy: -59.400
bonds (distance) P-C4' energy: -64.897
flat angles C4'-P-C4' energy: -61.325
flat angles P-C4'-P energy: -38.993
tors. eta vs tors. theta energy: -93.590
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -1076.773332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.773332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.441922 (E_RNA)
where:
Base-Base interactions energy: -794.317
where: short stacking energy: -341.599
Base-Backbone interact. energy: -1.117
local terms energy: -283.007824
where:
bonds (distance) C4'-P energy: -54.231
bonds (distance) P-C4' energy: -43.466
flat angles C4'-P-C4' energy: -63.539
flat angles P-C4'-P energy: -28.362
tors. eta vs tors. theta energy: -93.410
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: 8
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -1038.681554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.681554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.291637 (E_RNA)
where:
Base-Base interactions energy: -760.139
where: short stacking energy: -297.169
Base-Backbone interact. energy: -2.019
local terms energy: -280.134401
where:
bonds (distance) C4'-P energy: -55.891
bonds (distance) P-C4' energy: -44.497
flat angles C4'-P-C4' energy: -50.764
flat angles P-C4'-P energy: -44.590
tors. eta vs tors. theta energy: -84.393
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: 10, replica: 9
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -1020.781581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.781581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.233130 (E_RNA)
where:
Base-Base interactions energy: -758.508
where: short stacking energy: -297.982
Base-Backbone interact. energy: -0.314
local terms energy: -263.410365
where:
bonds (distance) C4'-P energy: -54.800
bonds (distance) P-C4' energy: -52.905
flat angles C4'-P-C4' energy: -49.416
flat angles P-C4'-P energy: -31.072
tors. eta vs tors. theta energy: -75.217
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -1249.607949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.607949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.083525 (E_RNA)
where:
Base-Base interactions energy: -906.701
where: short stacking energy: -368.155
Base-Backbone interact. energy: 1.019
local terms energy: -344.401602
where:
bonds (distance) C4'-P energy: -56.924
bonds (distance) P-C4' energy: -65.354
flat angles C4'-P-C4' energy: -68.656
flat angles P-C4'-P energy: -47.491
tors. eta vs tors. theta energy: -105.977
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: 4
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1233.591399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.591399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.392468 (E_RNA)
where:
Base-Base interactions energy: -878.820
where: short stacking energy: -368.990
Base-Backbone interact. energy: -0.284
local terms energy: -355.288920
where:
bonds (distance) C4'-P energy: -65.624
bonds (distance) P-C4' energy: -69.473
flat angles C4'-P-C4' energy: -68.299
flat angles P-C4'-P energy: -40.450
tors. eta vs tors. theta energy: -111.443
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: 3, replica: 2
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -1225.695462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.695462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.087133 (E_RNA)
where:
Base-Base interactions energy: -875.922
where: short stacking energy: -375.125
Base-Backbone interact. energy: -1.121
local terms energy: -349.044752
where:
bonds (distance) C4'-P energy: -53.559
bonds (distance) P-C4' energy: -61.032
flat angles C4'-P-C4' energy: -72.321
flat angles P-C4'-P energy: -48.728
tors. eta vs tors. theta energy: -113.405
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -1185.025150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.025150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.908763 (E_RNA)
where:
Base-Base interactions energy: -857.504
where: short stacking energy: -357.338
Base-Backbone interact. energy: -1.639
local terms energy: -326.765454
where:
bonds (distance) C4'-P energy: -53.709
bonds (distance) P-C4' energy: -60.315
flat angles C4'-P-C4' energy: -65.665
flat angles P-C4'-P energy: -37.320
tors. eta vs tors. theta energy: -109.758
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: 5, replica: 7
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -1176.584999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.584999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.227247 (E_RNA)
where:
Base-Base interactions energy: -851.372
where: short stacking energy: -361.355
Base-Backbone interact. energy: 0.314
local terms energy: -326.169738
where:
bonds (distance) C4'-P energy: -50.372
bonds (distance) P-C4' energy: -52.682
flat angles C4'-P-C4' energy: -68.537
flat angles P-C4'-P energy: -53.293
tors. eta vs tors. theta energy: -101.286
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -1157.720802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.720802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.222924 (E_RNA)
where:
Base-Base interactions energy: -832.061
where: short stacking energy: -355.190
Base-Backbone interact. energy: -0.379
local terms energy: -326.783053
where:
bonds (distance) C4'-P energy: -56.370
bonds (distance) P-C4' energy: -56.977
flat angles C4'-P-C4' energy: -65.379
flat angles P-C4'-P energy: -49.669
tors. eta vs tors. theta energy: -98.388
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: 7, replica: 5
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -1077.316207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.316207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.834416 (E_RNA)
where:
Base-Base interactions energy: -786.552
where: short stacking energy: -325.430
Base-Backbone interact. energy: 2.386
local terms energy: -294.668820
where:
bonds (distance) C4'-P energy: -47.366
bonds (distance) P-C4' energy: -53.217
flat angles C4'-P-C4' energy: -59.895
flat angles P-C4'-P energy: -42.442
tors. eta vs tors. theta energy: -91.749
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -1060.217109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.217109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.480105 (E_RNA)
where:
Base-Base interactions energy: -772.434
where: short stacking energy: -318.753
Base-Backbone interact. energy: -1.461
local terms energy: -287.585326
where:
bonds (distance) C4'-P energy: -62.224
bonds (distance) P-C4' energy: -40.702
flat angles C4'-P-C4' energy: -64.113
flat angles P-C4'-P energy: -30.308
tors. eta vs tors. theta energy: -90.238
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: 9, replica: 8
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -1043.437247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.437247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.162917 (E_RNA)
where:
Base-Base interactions energy: -763.296
where: short stacking energy: -312.758
Base-Backbone interact. energy: -1.622
local terms energy: -281.244479
where:
bonds (distance) C4'-P energy: -49.011
bonds (distance) P-C4' energy: -50.133
flat angles C4'-P-C4' energy: -59.138
flat angles P-C4'-P energy: -38.658
tors. eta vs tors. theta energy: -84.303
Dist. restrs. and SS energy: 2.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -964.543748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.543748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.636291 (E_RNA)
where:
Base-Base interactions energy: -704.433
where: short stacking energy: -274.656
Base-Backbone interact. energy: 2.987
local terms energy: -264.190921
where:
bonds (distance) C4'-P energy: -49.197
bonds (distance) P-C4' energy: -46.112
flat angles C4'-P-C4' energy: -55.713
flat angles P-C4'-P energy: -35.717
tors. eta vs tors. theta energy: -77.453
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -1253.311017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.311017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.350934 (E_RNA)
where:
Base-Base interactions energy: -904.421
where: short stacking energy: -384.729
Base-Backbone interact. energy: -0.102
local terms energy: -349.828109
where:
bonds (distance) C4'-P energy: -58.538
bonds (distance) P-C4' energy: -68.229
flat angles C4'-P-C4' energy: -67.271
flat angles P-C4'-P energy: -50.476
tors. eta vs tors. theta energy: -105.314
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: 2, replica: 10
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -1220.483456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.483456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.187742 (E_RNA)
where:
Base-Base interactions energy: -885.633
where: short stacking energy: -351.286
Base-Backbone interact. energy: -0.385
local terms energy: -335.169632
where:
bonds (distance) C4'-P energy: -52.489
bonds (distance) P-C4' energy: -61.773
flat angles C4'-P-C4' energy: -70.465
flat angles P-C4'-P energy: -48.113
tors. eta vs tors. theta energy: -102.329
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: 2
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -1236.618721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.618721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.317018 (E_RNA)
where:
Base-Base interactions energy: -877.761
where: short stacking energy: -361.631
Base-Backbone interact. energy: -1.074
local terms energy: -358.482151
where:
bonds (distance) C4'-P energy: -65.659
bonds (distance) P-C4' energy: -59.415
flat angles C4'-P-C4' energy: -73.989
flat angles P-C4'-P energy: -53.670
tors. eta vs tors. theta energy: -105.749
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: 3
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -1180.044535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.044535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.699315 (E_RNA)
where:
Base-Base interactions energy: -847.815
where: short stacking energy: -360.454
Base-Backbone interact. energy: -1.323
local terms energy: -331.560587
where:
bonds (distance) C4'-P energy: -58.151
bonds (distance) P-C4' energy: -55.755
flat angles C4'-P-C4' energy: -61.390
flat angles P-C4'-P energy: -49.690
tors. eta vs tors. theta energy: -106.576
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: 7
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -1185.269870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.269870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.092769 (E_RNA)
where:
Base-Base interactions energy: -836.031
where: short stacking energy: -346.130
Base-Backbone interact. energy: -1.844
local terms energy: -348.217077
where:
bonds (distance) C4'-P energy: -56.535
bonds (distance) P-C4' energy: -63.843
flat angles C4'-P-C4' energy: -74.077
flat angles P-C4'-P energy: -50.073
tors. eta vs tors. theta energy: -103.689
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: 6, replica: 6
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -1147.036158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.036158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.789644 (E_RNA)
where:
Base-Base interactions energy: -809.666
where: short stacking energy: -337.883
Base-Backbone interact. energy: -0.547
local terms energy: -337.576662
where:
bonds (distance) C4'-P energy: -62.600
bonds (distance) P-C4' energy: -59.191
flat angles C4'-P-C4' energy: -67.800
flat angles P-C4'-P energy: -44.675
tors. eta vs tors. theta energy: -103.311
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: 7, replica: 5
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -1083.427377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.427377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.385661 (E_RNA)
where:
Base-Base interactions energy: -790.989
where: short stacking energy: -327.133
Base-Backbone interact. energy: 0.893
local terms energy: -294.288991
where:
bonds (distance) C4'-P energy: -51.677
bonds (distance) P-C4' energy: -53.732
flat angles C4'-P-C4' energy: -60.117
flat angles P-C4'-P energy: -40.076
tors. eta vs tors. theta energy: -88.687
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: 8, replica: 1
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -1051.781380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.781380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.888377 (E_RNA)
where:
Base-Base interactions energy: -777.101
where: short stacking energy: -319.931
Base-Backbone interact. energy: 8.895
local terms energy: -287.681870
where:
bonds (distance) C4'-P energy: -51.542
bonds (distance) P-C4' energy: -38.852
flat angles C4'-P-C4' energy: -65.353
flat angles P-C4'-P energy: -48.854
tors. eta vs tors. theta energy: -83.081
Dist. restrs. and SS energy: 4.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -1057.467016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.467016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.641544 (E_RNA)
where:
Base-Base interactions energy: -798.756
where: short stacking energy: -335.683
Base-Backbone interact. energy: 0.767
local terms energy: -261.653000
where:
bonds (distance) C4'-P energy: -40.850
bonds (distance) P-C4' energy: -51.849
flat angles C4'-P-C4' energy: -59.585
flat angles P-C4'-P energy: -21.343
tors. eta vs tors. theta energy: -88.026
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: 10, replica: 9
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -995.571519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.571519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.183124 (E_RNA)
where:
Base-Base interactions energy: -732.886
where: short stacking energy: -298.237
Base-Backbone interact. energy: -0.559
local terms energy: -263.738093
where:
bonds (distance) C4'-P energy: -47.384
bonds (distance) P-C4' energy: -46.706
flat angles C4'-P-C4' energy: -60.161
flat angles P-C4'-P energy: -31.373
tors. eta vs tors. theta energy: -78.114
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1244.562303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.562303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.174103 (E_RNA)
where:
Base-Base interactions energy: -896.846
where: short stacking energy: -374.311
Base-Backbone interact. energy: -0.165
local terms energy: -348.162613
where:
bonds (distance) C4'-P energy: -49.961
bonds (distance) P-C4' energy: -65.803
flat angles C4'-P-C4' energy: -71.897
flat angles P-C4'-P energy: -53.381
tors. eta vs tors. theta energy: -107.121
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -1231.695537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.695537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.321238 (E_RNA)
where:
Base-Base interactions energy: -882.680
where: short stacking energy: -365.543
Base-Backbone interact. energy: -0.857
local terms energy: -348.784050
where:
bonds (distance) C4'-P energy: -64.207
bonds (distance) P-C4' energy: -57.680
flat angles C4'-P-C4' energy: -67.789
flat angles P-C4'-P energy: -50.678
tors. eta vs tors. theta energy: -108.430
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: 3, replica: 10
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -1191.326600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.326600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.843796 (E_RNA)
where:
Base-Base interactions energy: -854.272
where: short stacking energy: -363.230
Base-Backbone interact. energy: -1.405
local terms energy: -338.166100
where:
bonds (distance) C4'-P energy: -52.740
bonds (distance) P-C4' energy: -63.830
flat angles C4'-P-C4' energy: -72.654
flat angles P-C4'-P energy: -47.944
tors. eta vs tors. theta energy: -100.998
Dist. restrs. and SS energy: 2.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -1202.950843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.950843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.900735 (E_RNA)
where:
Base-Base interactions energy: -864.213
where: short stacking energy: -362.522
Base-Backbone interact. energy: -1.363
local terms energy: -338.324068
where:
bonds (distance) C4'-P energy: -53.958
bonds (distance) P-C4' energy: -56.537
flat angles C4'-P-C4' energy: -67.699
flat angles P-C4'-P energy: -52.270
tors. eta vs tors. theta energy: -107.860
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: 5, replica: 7
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -1191.345443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.345443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.867061 (E_RNA)
where:
Base-Base interactions energy: -844.422
where: short stacking energy: -354.460
Base-Backbone interact. energy: -0.925
local terms energy: -346.519781
where:
bonds (distance) C4'-P energy: -49.282
bonds (distance) P-C4' energy: -62.765
flat angles C4'-P-C4' energy: -67.992
flat angles P-C4'-P energy: -59.603
tors. eta vs tors. theta energy: -106.878
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: 6
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -1149.785128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.785128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.642909 (E_RNA)
where:
Base-Base interactions energy: -839.147
where: short stacking energy: -359.839
Base-Backbone interact. energy: -0.164
local terms energy: -311.331495
where:
bonds (distance) C4'-P energy: -49.318
bonds (distance) P-C4' energy: -46.111
flat angles C4'-P-C4' energy: -66.462
flat angles P-C4'-P energy: -43.109
tors. eta vs tors. theta energy: -106.332
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: 7, replica: 5
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -1065.529099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.529099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.271747 (E_RNA)
where:
Base-Base interactions energy: -778.636
where: short stacking energy: -318.994
Base-Backbone interact. energy: -0.512
local terms energy: -288.123417
where:
bonds (distance) C4'-P energy: -47.166
bonds (distance) P-C4' energy: -52.101
flat angles C4'-P-C4' energy: -49.709
flat angles P-C4'-P energy: -45.629
tors. eta vs tors. theta energy: -93.519
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -1061.704563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.704563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.977868 (E_RNA)
where:
Base-Base interactions energy: -763.838
where: short stacking energy: -320.381
Base-Backbone interact. energy: 2.194
local terms energy: -301.334498
where:
bonds (distance) C4'-P energy: -57.017
bonds (distance) P-C4' energy: -63.663
flat angles C4'-P-C4' energy: -58.524
flat angles P-C4'-P energy: -37.617
tors. eta vs tors. theta energy: -84.514
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -1027.535076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.535076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.096952 (E_RNA)
where:
Base-Base interactions energy: -753.493
where: short stacking energy: -305.227
Base-Backbone interact. energy: 2.609
local terms energy: -278.213279
where:
bonds (distance) C4'-P energy: -46.132
bonds (distance) P-C4' energy: -50.546
flat angles C4'-P-C4' energy: -59.106
flat angles P-C4'-P energy: -38.616
tors. eta vs tors. theta energy: -83.813
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: 10, replica: 9
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -989.246845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.246845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.142052 (E_RNA)
where:
Base-Base interactions energy: -728.097
where: short stacking energy: -283.954
Base-Backbone interact. energy: 4.848
local terms energy: -267.893419
where:
bonds (distance) C4'-P energy: -54.740
bonds (distance) P-C4' energy: -44.686
flat angles C4'-P-C4' energy: -63.251
flat angles P-C4'-P energy: -34.375
tors. eta vs tors. theta energy: -70.842
Dist. restrs. and SS energy: 1.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1249.531800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.531800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.725444 (E_RNA)
where:
Base-Base interactions energy: -890.522
where: short stacking energy: -377.665
Base-Backbone interact. energy: -1.439
local terms energy: -358.764133
where:
bonds (distance) C4'-P energy: -64.614
bonds (distance) P-C4' energy: -62.402
flat angles C4'-P-C4' energy: -67.445
flat angles P-C4'-P energy: -52.645
tors. eta vs tors. theta energy: -111.658
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -1223.115035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.115035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.384527 (E_RNA)
where:
Base-Base interactions energy: -873.296
where: short stacking energy: -373.134
Base-Backbone interact. energy: -1.529
local terms energy: -349.560008
where:
bonds (distance) C4'-P energy: -68.833
bonds (distance) P-C4' energy: -63.728
flat angles C4'-P-C4' energy: -66.404
flat angles P-C4'-P energy: -46.169
tors. eta vs tors. theta energy: -104.426
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -1205.961659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.961659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.589136 (E_RNA)
where:
Base-Base interactions energy: -867.070
where: short stacking energy: -347.233
Base-Backbone interact. energy: 0.397
local terms energy: -341.916880
where:
bonds (distance) C4'-P energy: -59.043
bonds (distance) P-C4' energy: -68.522
flat angles C4'-P-C4' energy: -66.639
flat angles P-C4'-P energy: -47.656
tors. eta vs tors. theta energy: -100.056
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: 4, replica: 3
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -1194.586438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.586438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.379652 (E_RNA)
where:
Base-Base interactions energy: -864.399
where: short stacking energy: -368.754
Base-Backbone interact. energy: 0.049
local terms energy: -331.029304
where:
bonds (distance) C4'-P energy: -56.677
bonds (distance) P-C4' energy: -52.833
flat angles C4'-P-C4' energy: -68.145
flat angles P-C4'-P energy: -47.275
tors. eta vs tors. theta energy: -106.099
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: 7
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -1195.543614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.543614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.242435 (E_RNA)
where:
Base-Base interactions energy: -846.876
where: short stacking energy: -345.410
Base-Backbone interact. energy: -0.491
local terms energy: -348.875216
where:
bonds (distance) C4'-P energy: -61.542
bonds (distance) P-C4' energy: -59.050
flat angles C4'-P-C4' energy: -67.476
flat angles P-C4'-P energy: -48.774
tors. eta vs tors. theta energy: -112.033
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -1159.241470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.241470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.348180 (E_RNA)
where:
Base-Base interactions energy: -852.752
where: short stacking energy: -362.906
Base-Backbone interact. energy: -0.096
local terms energy: -307.500245
where:
bonds (distance) C4'-P energy: -43.564
bonds (distance) P-C4' energy: -46.632
flat angles C4'-P-C4' energy: -68.128
flat angles P-C4'-P energy: -51.146
tors. eta vs tors. theta energy: -98.030
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: 8
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -1084.150158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.150158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.828609 (E_RNA)
where:
Base-Base interactions energy: -798.342
where: short stacking energy: -320.567
Base-Backbone interact. energy: -1.234
local terms energy: -286.253128
where:
bonds (distance) C4'-P energy: -49.604
bonds (distance) P-C4' energy: -49.909
flat angles C4'-P-C4' energy: -57.828
flat angles P-C4'-P energy: -37.012
tors. eta vs tors. theta energy: -91.900
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -1067.623584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.623584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.239877 (E_RNA)
where:
Base-Base interactions energy: -771.192
where: short stacking energy: -308.636
Base-Backbone interact. energy: -1.139
local terms energy: -297.909665
where:
bonds (distance) C4'-P energy: -52.060
bonds (distance) P-C4' energy: -48.665
flat angles C4'-P-C4' energy: -66.587
flat angles P-C4'-P energy: -42.001
tors. eta vs tors. theta energy: -88.597
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -1012.971249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.971249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.478113 (E_RNA)
where:
Base-Base interactions energy: -719.508
where: short stacking energy: -293.011
Base-Backbone interact. energy: -1.230
local terms energy: -293.740558
where:
bonds (distance) C4'-P energy: -57.213
bonds (distance) P-C4' energy: -54.990
flat angles C4'-P-C4' energy: -62.197
flat angles P-C4'-P energy: -40.054
tors. eta vs tors. theta energy: -79.287
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: 10, replica: 1
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -998.540184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.540184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.954531 (E_RNA)
where:
Base-Base interactions energy: -717.348
where: short stacking energy: -291.545
Base-Backbone interact. energy: -2.864
local terms energy: -280.743296
where:
bonds (distance) C4'-P energy: -57.217
bonds (distance) P-C4' energy: -44.521
flat angles C4'-P-C4' energy: -62.525
flat angles P-C4'-P energy: -32.235
tors. eta vs tors. theta energy: -84.245
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: 1, replica: 2
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1250.665560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.665560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.267145 (E_RNA)
where:
Base-Base interactions energy: -891.124
where: short stacking energy: -368.384
Base-Backbone interact. energy: -1.066
local terms energy: -359.077803
where:
bonds (distance) C4'-P energy: -69.257
bonds (distance) P-C4' energy: -66.002
flat angles C4'-P-C4' energy: -66.804
flat angles P-C4'-P energy: -46.885
tors. eta vs tors. theta energy: -110.130
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: 2, replica: 10
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -1199.461204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.461204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.026548 (E_RNA)
where:
Base-Base interactions energy: -877.014
where: short stacking energy: -350.859
Base-Backbone interact. energy: -0.673
local terms energy: -323.339631
where:
bonds (distance) C4'-P energy: -57.857
bonds (distance) P-C4' energy: -57.912
flat angles C4'-P-C4' energy: -70.738
flat angles P-C4'-P energy: -39.640
tors. eta vs tors. theta energy: -97.193
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: 3, replica: 4
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -1212.414170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.414170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.217687 (E_RNA)
where:
Base-Base interactions energy: -856.030
where: short stacking energy: -360.382
Base-Backbone interact. energy: -0.351
local terms energy: -356.836385
where:
bonds (distance) C4'-P energy: -63.768
bonds (distance) P-C4' energy: -65.145
flat angles C4'-P-C4' energy: -73.176
flat angles P-C4'-P energy: -50.721
tors. eta vs tors. theta energy: -104.027
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -1209.205388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.205388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.826886 (E_RNA)
where:
Base-Base interactions energy: -867.416
where: short stacking energy: -375.611
Base-Backbone interact. energy: -0.840
local terms energy: -342.570414
where:
bonds (distance) C4'-P energy: -54.830
bonds (distance) P-C4' energy: -59.551
flat angles C4'-P-C4' energy: -70.582
flat angles P-C4'-P energy: -45.159
tors. eta vs tors. theta energy: -112.449
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: 5, replica: 3
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -1171.839724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.839724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.369303 (E_RNA)
where:
Base-Base interactions energy: -842.509
where: short stacking energy: -349.919
Base-Backbone interact. energy: -1.534
local terms energy: -328.326761
where:
bonds (distance) C4'-P energy: -50.123
bonds (distance) P-C4' energy: -60.928
flat angles C4'-P-C4' energy: -66.746
flat angles P-C4'-P energy: -43.162
tors. eta vs tors. theta energy: -107.368
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: 6, replica: 6
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -1178.818788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.818788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.193303 (E_RNA)
where:
Base-Base interactions energy: -852.086
where: short stacking energy: -368.245
Base-Backbone interact. energy: 0.929
local terms energy: -329.036261
where:
bonds (distance) C4'-P energy: -48.905
bonds (distance) P-C4' energy: -56.466
flat angles C4'-P-C4' energy: -69.242
flat angles P-C4'-P energy: -51.367
tors. eta vs tors. theta energy: -103.057
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: 8
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -1090.380389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.380389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.689046 (E_RNA)
where:
Base-Base interactions energy: -793.793
where: short stacking energy: -311.758
Base-Backbone interact. energy: 1.391
local terms energy: -300.287168
where:
bonds (distance) C4'-P energy: -54.027
bonds (distance) P-C4' energy: -48.288
flat angles C4'-P-C4' energy: -66.400
flat angles P-C4'-P energy: -41.497
tors. eta vs tors. theta energy: -90.075
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: 8, replica: 9
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -1069.152612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.152612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.523265 (E_RNA)
where:
Base-Base interactions energy: -765.789
where: short stacking energy: -332.017
Base-Backbone interact. energy: 1.856
local terms energy: -306.590367
where:
bonds (distance) C4'-P energy: -46.333
bonds (distance) P-C4' energy: -53.569
flat angles C4'-P-C4' energy: -72.341
flat angles P-C4'-P energy: -43.966
tors. eta vs tors. theta energy: -90.382
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: 5
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -1046.785834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.785834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.129125 (E_RNA)
where:
Base-Base interactions energy: -760.097
where: short stacking energy: -310.953
Base-Backbone interact. energy: -1.600
local terms energy: -288.431350
where:
bonds (distance) C4'-P energy: -46.429
bonds (distance) P-C4' energy: -55.684
flat angles C4'-P-C4' energy: -66.751
flat angles P-C4'-P energy: -33.102
tors. eta vs tors. theta energy: -86.465
Dist. restrs. and SS energy: 3.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -1023.590369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.590369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.976442 (E_RNA)
where:
Base-Base interactions energy: -743.350
where: short stacking energy: -319.835
Base-Backbone interact. energy: -0.061
local terms energy: -283.565665
where:
bonds (distance) C4'-P energy: -38.832
bonds (distance) P-C4' energy: -62.723
flat angles C4'-P-C4' energy: -68.553
flat angles P-C4'-P energy: -29.033
tors. eta vs tors. theta energy: -84.425
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: 2
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1267.144736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.144736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.760552 (E_RNA)
where:
Base-Base interactions energy: -899.481
where: short stacking energy: -392.988
Base-Backbone interact. energy: -2.003
local terms energy: -366.276371
where:
bonds (distance) C4'-P energy: -62.650
bonds (distance) P-C4' energy: -66.795
flat angles C4'-P-C4' energy: -77.065
flat angles P-C4'-P energy: -46.300
tors. eta vs tors. theta energy: -113.466
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: 10
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1220.249281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.249281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.504598 (E_RNA)
where:
Base-Base interactions energy: -875.187
where: short stacking energy: -349.045
Base-Backbone interact. energy: -2.760
local terms energy: -345.556941
where:
bonds (distance) C4'-P energy: -62.198
bonds (distance) P-C4' energy: -62.291
flat angles C4'-P-C4' energy: -72.265
flat angles P-C4'-P energy: -51.697
tors. eta vs tors. theta energy: -97.106
Dist. restrs. and SS energy: 3.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -1209.234044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.234044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.188584 (E_RNA)
where:
Base-Base interactions energy: -871.945
where: short stacking energy: -362.820
Base-Backbone interact. energy: -0.357
local terms energy: -337.886836
where:
bonds (distance) C4'-P energy: -58.262
bonds (distance) P-C4' energy: -56.314
flat angles C4'-P-C4' energy: -71.555
flat angles P-C4'-P energy: -48.045
tors. eta vs tors. theta energy: -103.711
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: 4, replica: 7
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -1207.196079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.196079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.828759 (E_RNA)
where:
Base-Base interactions energy: -850.955
where: short stacking energy: -353.692
Base-Backbone interact. energy: -1.222
local terms energy: -355.652005
where:
bonds (distance) C4'-P energy: -63.486
bonds (distance) P-C4' energy: -63.346
flat angles C4'-P-C4' energy: -72.779
flat angles P-C4'-P energy: -46.522
tors. eta vs tors. theta energy: -109.520
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: 5, replica: 6
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -1170.911388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.911388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.466966 (E_RNA)
where:
Base-Base interactions energy: -852.124
where: short stacking energy: -362.841
Base-Backbone interact. energy: 0.524
local terms energy: -319.867209
where:
bonds (distance) C4'-P energy: -49.050
bonds (distance) P-C4' energy: -54.211
flat angles C4'-P-C4' energy: -66.009
flat angles P-C4'-P energy: -46.131
tors. eta vs tors. theta energy: -104.465
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: 3
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -1160.342993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.342993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.257108 (E_RNA)
where:
Base-Base interactions energy: -841.142
where: short stacking energy: -340.832
Base-Backbone interact. energy: -1.043
local terms energy: -319.071796
where:
bonds (distance) C4'-P energy: -52.529
bonds (distance) P-C4' energy: -44.147
flat angles C4'-P-C4' energy: -68.526
flat angles P-C4'-P energy: -50.561
tors. eta vs tors. theta energy: -103.309
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: 8
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -1102.682028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.682028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.024025 (E_RNA)
where:
Base-Base interactions energy: -791.841
where: short stacking energy: -332.912
Base-Backbone interact. energy: -1.294
local terms energy: -311.889095
where:
bonds (distance) C4'-P energy: -55.089
bonds (distance) P-C4' energy: -55.504
flat angles C4'-P-C4' energy: -60.197
flat angles P-C4'-P energy: -47.699
tors. eta vs tors. theta energy: -93.400
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: 8, replica: 9
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -1068.379640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.379640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.098307 (E_RNA)
where:
Base-Base interactions energy: -769.277
where: short stacking energy: -318.134
Base-Backbone interact. energy: 0.220
local terms energy: -301.041692
where:
bonds (distance) C4'-P energy: -50.128
bonds (distance) P-C4' energy: -60.262
flat angles C4'-P-C4' energy: -58.456
flat angles P-C4'-P energy: -41.073
tors. eta vs tors. theta energy: -91.124
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -1030.630510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.630510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.352437 (E_RNA)
where:
Base-Base interactions energy: -756.106
where: short stacking energy: -314.155
Base-Backbone interact. energy: 0.121
local terms energy: -275.367665
where:
bonds (distance) C4'-P energy: -43.079
bonds (distance) P-C4' energy: -45.351
flat angles C4'-P-C4' energy: -66.725
flat angles P-C4'-P energy: -41.648
tors. eta vs tors. theta energy: -78.565
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: 10, replica: 1
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -1024.333434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.333434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.111630 (E_RNA)
where:
Base-Base interactions energy: -737.932
where: short stacking energy: -303.387
Base-Backbone interact. energy: -0.371
local terms energy: -287.807763
where:
bonds (distance) C4'-P energy: -49.712
bonds (distance) P-C4' energy: -46.373
flat angles C4'-P-C4' energy: -59.484
flat angles P-C4'-P energy: -32.952
tors. eta vs tors. theta energy: -99.286
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1258.439085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.439085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.028514 (E_RNA)
where:
Base-Base interactions energy: -896.228
where: short stacking energy: -380.484
Base-Backbone interact. energy: -0.254
local terms energy: -363.547026
where:
bonds (distance) C4'-P energy: -60.465
bonds (distance) P-C4' energy: -63.245
flat angles C4'-P-C4' energy: -73.703
flat angles P-C4'-P energy: -50.502
tors. eta vs tors. theta energy: -115.631
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: 2, replica: 4
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -1230.255604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.255604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.153915 (E_RNA)
where:
Base-Base interactions energy: -882.337
where: short stacking energy: -368.871
Base-Backbone interact. energy: -0.480
local terms energy: -348.337106
where:
bonds (distance) C4'-P energy: -57.562
bonds (distance) P-C4' energy: -58.789
flat angles C4'-P-C4' energy: -72.481
flat angles P-C4'-P energy: -53.350
tors. eta vs tors. theta energy: -106.155
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -1223.247501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.247501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.033975 (E_RNA)
where:
Base-Base interactions energy: -877.047
where: short stacking energy: -363.160
Base-Backbone interact. energy: -1.064
local terms energy: -346.922748
where:
bonds (distance) C4'-P energy: -58.741
bonds (distance) P-C4' energy: -64.613
flat angles C4'-P-C4' energy: -76.171
flat angles P-C4'-P energy: -46.663
tors. eta vs tors. theta energy: -100.736
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: 4, replica: 6
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -1185.963769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.963769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.956930 (E_RNA)
where:
Base-Base interactions energy: -833.819
where: short stacking energy: -358.929
Base-Backbone interact. energy: -0.820
local terms energy: -352.317524
where:
bonds (distance) C4'-P energy: -56.992
bonds (distance) P-C4' energy: -67.199
flat angles C4'-P-C4' energy: -73.516
flat angles P-C4'-P energy: -52.877
tors. eta vs tors. theta energy: -101.733
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: 5, replica: 7
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -1191.073479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.073479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.487125 (E_RNA)
where:
Base-Base interactions energy: -855.670
where: short stacking energy: -368.913
Base-Backbone interact. energy: -0.913
local terms energy: -335.904239
where:
bonds (distance) C4'-P energy: -61.243
bonds (distance) P-C4' energy: -63.197
flat angles C4'-P-C4' energy: -57.999
flat angles P-C4'-P energy: -47.310
tors. eta vs tors. theta energy: -106.155
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: 6, replica: 3
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -1143.777630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.777630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.050707 (E_RNA)
where:
Base-Base interactions energy: -825.475
where: short stacking energy: -355.201
Base-Backbone interact. energy: 0.178
local terms energy: -320.754067
where:
bonds (distance) C4'-P energy: -62.230
bonds (distance) P-C4' energy: -55.758
flat angles C4'-P-C4' energy: -63.706
flat angles P-C4'-P energy: -36.868
tors. eta vs tors. theta energy: -102.191
Dist. restrs. and SS energy: 2.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -1109.898043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.898043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.518404 (E_RNA)
where:
Base-Base interactions energy: -821.603
where: short stacking energy: -331.467
Base-Backbone interact. energy: 0.065
local terms energy: -291.980811
where:
bonds (distance) C4'-P energy: -45.350
bonds (distance) P-C4' energy: -45.556
flat angles C4'-P-C4' energy: -67.037
flat angles P-C4'-P energy: -42.357
tors. eta vs tors. theta energy: -91.681
Dist. restrs. and SS energy: 3.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -1089.423341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.423341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.680049 (E_RNA)
where:
Base-Base interactions energy: -783.368
where: short stacking energy: -331.388
Base-Backbone interact. energy: -1.347
local terms energy: -306.965532
where:
bonds (distance) C4'-P energy: -46.989
bonds (distance) P-C4' energy: -57.916
flat angles C4'-P-C4' energy: -68.827
flat angles P-C4'-P energy: -34.934
tors. eta vs tors. theta energy: -98.300
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -1021.249245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.249245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.753225 (E_RNA)
where:
Base-Base interactions energy: -742.735
where: short stacking energy: -309.586
Base-Backbone interact. energy: -0.792
local terms energy: -281.226332
where:
bonds (distance) C4'-P energy: -49.415
bonds (distance) P-C4' energy: -65.969
flat angles C4'-P-C4' energy: -51.376
flat angles P-C4'-P energy: -31.635
tors. eta vs tors. theta energy: -82.832
Dist. restrs. and SS energy: 3.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -975.248066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.248066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.871535 (E_RNA)
where:
Base-Base interactions energy: -715.983
where: short stacking energy: -285.471
Base-Backbone interact. energy: -0.600
local terms energy: -264.288621
where:
bonds (distance) C4'-P energy: -42.724
bonds (distance) P-C4' energy: -46.769
flat angles C4'-P-C4' energy: -57.070
flat angles P-C4'-P energy: -38.643
tors. eta vs tors. theta energy: -79.082
Dist. restrs. and SS energy: 5.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1255.832669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.832669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.227015 (E_RNA)
where:
Base-Base interactions energy: -894.204
where: short stacking energy: -388.510
Base-Backbone interact. energy: -0.588
local terms energy: -361.434394
where:
bonds (distance) C4'-P energy: -61.463
bonds (distance) P-C4' energy: -59.564
flat angles C4'-P-C4' energy: -70.313
flat angles P-C4'-P energy: -55.093
tors. eta vs tors. theta energy: -115.000
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: 2, replica: 4
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1250.002511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.002511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.246222 (E_RNA)
where:
Base-Base interactions energy: -902.380
where: short stacking energy: -374.190
Base-Backbone interact. energy: -0.882
local terms energy: -346.984309
where:
bonds (distance) C4'-P energy: -57.563
bonds (distance) P-C4' energy: -65.583
flat angles C4'-P-C4' energy: -66.619
flat angles P-C4'-P energy: -50.474
tors. eta vs tors. theta energy: -106.745
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -1216.169034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.169034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.072364 (E_RNA)
where:
Base-Base interactions energy: -861.286
where: short stacking energy: -358.345
Base-Backbone interact. energy: -0.717
local terms energy: -355.069554
where:
bonds (distance) C4'-P energy: -64.647
bonds (distance) P-C4' energy: -63.142
flat angles C4'-P-C4' energy: -69.357
flat angles P-C4'-P energy: -51.983
tors. eta vs tors. theta energy: -105.941
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: 4, replica: 10
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -1202.956025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.956025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.732128 (E_RNA)
where:
Base-Base interactions energy: -874.336
where: short stacking energy: -353.842
Base-Backbone interact. energy: 0.955
local terms energy: -332.351105
where:
bonds (distance) C4'-P energy: -55.863
bonds (distance) P-C4' energy: -52.505
flat angles C4'-P-C4' energy: -73.782
flat angles P-C4'-P energy: -48.193
tors. eta vs tors. theta energy: -102.009
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: 5, replica: 7
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -1173.499021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.499021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.112589 (E_RNA)
where:
Base-Base interactions energy: -828.409
where: short stacking energy: -353.854
Base-Backbone interact. energy: -0.158
local terms energy: -345.546310
where:
bonds (distance) C4'-P energy: -55.855
bonds (distance) P-C4' energy: -62.547
flat angles C4'-P-C4' energy: -71.142
flat angles P-C4'-P energy: -51.080
tors. eta vs tors. theta energy: -104.921
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: 3
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -1142.483817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.483817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.867186 (E_RNA)
where:
Base-Base interactions energy: -817.424
where: short stacking energy: -355.400
Base-Backbone interact. energy: 0.320
local terms energy: -326.762775
where:
bonds (distance) C4'-P energy: -50.777
bonds (distance) P-C4' energy: -63.255
flat angles C4'-P-C4' energy: -66.136
flat angles P-C4'-P energy: -42.236
tors. eta vs tors. theta energy: -104.359
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: 8
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -1091.598802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.598802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.340865 (E_RNA)
where:
Base-Base interactions energy: -793.089
where: short stacking energy: -314.700
Base-Backbone interact. energy: -1.303
local terms energy: -298.948970
where:
bonds (distance) C4'-P energy: -54.157
bonds (distance) P-C4' energy: -48.571
flat angles C4'-P-C4' energy: -59.668
flat angles P-C4'-P energy: -46.351
tors. eta vs tors. theta energy: -90.201
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -1035.502529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.502529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.731354 (E_RNA)
where:
Base-Base interactions energy: -742.996
where: short stacking energy: -303.498
Base-Backbone interact. energy: -0.593
local terms energy: -293.142755
where:
bonds (distance) C4'-P energy: -51.373
bonds (distance) P-C4' energy: -52.272
flat angles C4'-P-C4' energy: -55.699
flat angles P-C4'-P energy: -42.592
tors. eta vs tors. theta energy: -91.207
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -1013.227829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.227829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.003420 (E_RNA)
where:
Base-Base interactions energy: -721.903
where: short stacking energy: -282.181
Base-Backbone interact. energy: -1.645
local terms energy: -292.454703
where:
bonds (distance) C4'-P energy: -46.968
bonds (distance) P-C4' energy: -58.429
flat angles C4'-P-C4' energy: -67.514
flat angles P-C4'-P energy: -40.341
tors. eta vs tors. theta energy: -79.202
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: 10, replica: 5
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -988.432358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.432358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.537762 (E_RNA)
where:
Base-Base interactions energy: -709.427
where: short stacking energy: -288.103
Base-Backbone interact. energy: -1.808
local terms energy: -279.302862
where:
bonds (distance) C4'-P energy: -40.869
bonds (distance) P-C4' energy: -60.305
flat angles C4'-P-C4' energy: -58.790
flat angles P-C4'-P energy: -39.594
tors. eta vs tors. theta energy: -79.746
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1251.612702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.612702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.176728 (E_RNA)
where:
Base-Base interactions energy: -884.162
where: short stacking energy: -380.397
Base-Backbone interact. energy: -0.762
local terms energy: -367.251891
where:
bonds (distance) C4'-P energy: -62.656
bonds (distance) P-C4' energy: -62.154
flat angles C4'-P-C4' energy: -74.077
flat angles P-C4'-P energy: -56.401
tors. eta vs tors. theta energy: -111.963
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: 2, replica: 4
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -1236.246601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.246601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.584052 (E_RNA)
where:
Base-Base interactions energy: -893.118
where: short stacking energy: -370.449
Base-Backbone interact. energy: -0.739
local terms energy: -342.727025
where:
bonds (distance) C4'-P energy: -59.227
bonds (distance) P-C4' energy: -56.719
flat angles C4'-P-C4' energy: -72.261
flat angles P-C4'-P energy: -48.499
tors. eta vs tors. theta energy: -106.022
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: 6
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -1207.405174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.405174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.049330 (E_RNA)
where:
Base-Base interactions energy: -866.263
where: short stacking energy: -369.331
Base-Backbone interact. energy: -0.084
local terms energy: -341.702256
where:
bonds (distance) C4'-P energy: -52.284
bonds (distance) P-C4' energy: -64.137
flat angles C4'-P-C4' energy: -72.631
flat angles P-C4'-P energy: -47.453
tors. eta vs tors. theta energy: -105.197
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -1184.870472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.870472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.411502 (E_RNA)
where:
Base-Base interactions energy: -873.767
where: short stacking energy: -366.162
Base-Backbone interact. energy: -2.114
local terms energy: -310.530486
where:
bonds (distance) C4'-P energy: -55.612
bonds (distance) P-C4' energy: -44.870
flat angles C4'-P-C4' energy: -65.908
flat angles P-C4'-P energy: -45.052
tors. eta vs tors. theta energy: -99.088
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: 5, replica: 7
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -1191.604507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.604507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.420708 (E_RNA)
where:
Base-Base interactions energy: -847.978
where: short stacking energy: -362.439
Base-Backbone interact. energy: -1.090
local terms energy: -343.352424
where:
bonds (distance) C4'-P energy: -54.615
bonds (distance) P-C4' energy: -56.603
flat angles C4'-P-C4' energy: -73.565
flat angles P-C4'-P energy: -53.194
tors. eta vs tors. theta energy: -105.375
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: 6, replica: 8
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -1107.312764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.312764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.891184 (E_RNA)
where:
Base-Base interactions energy: -800.824
where: short stacking energy: -332.039
Base-Backbone interact. energy: 2.550
local terms energy: -310.616882
where:
bonds (distance) C4'-P energy: -49.714
bonds (distance) P-C4' energy: -56.811
flat angles C4'-P-C4' energy: -67.445
flat angles P-C4'-P energy: -41.467
tors. eta vs tors. theta energy: -95.180
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -1124.888174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.888174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.147466 (E_RNA)
where:
Base-Base interactions energy: -815.649
where: short stacking energy: -340.954
Base-Backbone interact. energy: 0.138
local terms energy: -310.636426
where:
bonds (distance) C4'-P energy: -47.918
bonds (distance) P-C4' energy: -50.280
flat angles C4'-P-C4' energy: -66.537
flat angles P-C4'-P energy: -43.071
tors. eta vs tors. theta energy: -102.830
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: 9
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -1046.039585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.039585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.061506 (E_RNA)
where:
Base-Base interactions energy: -767.703
where: short stacking energy: -326.388
Base-Backbone interact. energy: 0.268
local terms energy: -282.625979
where:
bonds (distance) C4'-P energy: -43.252
bonds (distance) P-C4' energy: -47.126
flat angles C4'-P-C4' energy: -66.373
flat angles P-C4'-P energy: -37.745
tors. eta vs tors. theta energy: -88.129
Dist. restrs. and SS energy: 4.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -1051.404195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.404195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.448341 (E_RNA)
where:
Base-Base interactions energy: -764.093
where: short stacking energy: -302.309
Base-Backbone interact. energy: -3.446
local terms energy: -284.909231
where:
bonds (distance) C4'-P energy: -48.785
bonds (distance) P-C4' energy: -42.935
flat angles C4'-P-C4' energy: -68.519
flat angles P-C4'-P energy: -38.949
tors. eta vs tors. theta energy: -85.723
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: 10, replica: 5
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -991.221606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.221606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.059794 (E_RNA)
where:
Base-Base interactions energy: -720.598
where: short stacking energy: -297.202
Base-Backbone interact. energy: -0.323
local terms energy: -272.139360
where:
bonds (distance) C4'-P energy: -53.029
bonds (distance) P-C4' energy: -40.071
flat angles C4'-P-C4' energy: -60.093
flat angles P-C4'-P energy: -35.003
tors. eta vs tors. theta energy: -83.943
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: 1, replica: 2
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1270.749980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.749980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.055278 (E_RNA)
where:
Base-Base interactions energy: -900.430
where: short stacking energy: -389.348
Base-Backbone interact. energy: -0.658
local terms energy: -369.967042
where:
bonds (distance) C4'-P energy: -65.181
bonds (distance) P-C4' energy: -63.881
flat angles C4'-P-C4' energy: -75.936
flat angles P-C4'-P energy: -53.020
tors. eta vs tors. theta energy: -111.949
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: 4
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -1221.616917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.616917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.401736 (E_RNA)
where:
Base-Base interactions energy: -877.858
where: short stacking energy: -363.605
Base-Backbone interact. energy: -0.197
local terms energy: -344.346635
where:
bonds (distance) C4'-P energy: -54.361
bonds (distance) P-C4' energy: -59.537
flat angles C4'-P-C4' energy: -71.781
flat angles P-C4'-P energy: -56.404
tors. eta vs tors. theta energy: -102.263
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: 6
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -1225.100169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.100169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.727669 (E_RNA)
where:
Base-Base interactions energy: -871.957
where: short stacking energy: -363.393
Base-Backbone interact. energy: -0.345
local terms energy: -353.426022
where:
bonds (distance) C4'-P energy: -63.451
bonds (distance) P-C4' energy: -62.326
flat angles C4'-P-C4' energy: -72.295
flat angles P-C4'-P energy: -50.944
tors. eta vs tors. theta energy: -104.411
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -1193.711756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.711756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.635848 (E_RNA)
where:
Base-Base interactions energy: -868.063
where: short stacking energy: -341.369
Base-Backbone interact. energy: 0.076
local terms energy: -327.648418
where:
bonds (distance) C4'-P energy: -59.344
bonds (distance) P-C4' energy: -65.328
flat angles C4'-P-C4' energy: -64.869
flat angles P-C4'-P energy: -44.537
tors. eta vs tors. theta energy: -93.571
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -1178.425286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.425286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.315905 (E_RNA)
where:
Base-Base interactions energy: -842.805
where: short stacking energy: -350.867
Base-Backbone interact. energy: -1.526
local terms energy: -334.985589
where:
bonds (distance) C4'-P energy: -56.416
bonds (distance) P-C4' energy: -60.963
flat angles C4'-P-C4' energy: -69.259
flat angles P-C4'-P energy: -50.458
tors. eta vs tors. theta energy: -97.889
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -1119.909891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.909891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.534919 (E_RNA)
where:
Base-Base interactions energy: -813.654
where: short stacking energy: -351.517
Base-Backbone interact. energy: 2.409
local terms energy: -310.290111
where:
bonds (distance) C4'-P energy: -53.800
bonds (distance) P-C4' energy: -53.955
flat angles C4'-P-C4' energy: -63.756
flat angles P-C4'-P energy: -43.761
tors. eta vs tors. theta energy: -95.017
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -1121.607079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.607079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.730732 (E_RNA)
where:
Base-Base interactions energy: -797.127
where: short stacking energy: -347.393
Base-Backbone interact. energy: -1.215
local terms energy: -326.388679
where:
bonds (distance) C4'-P energy: -52.476
bonds (distance) P-C4' energy: -58.052
flat angles C4'-P-C4' energy: -70.704
flat angles P-C4'-P energy: -42.919
tors. eta vs tors. theta energy: -102.238
Dist. restrs. and SS energy: 3.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -1013.497233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.497233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.610487 (E_RNA)
where:
Base-Base interactions energy: -730.487
where: short stacking energy: -291.173
Base-Backbone interact. energy: 1.868
local terms energy: -287.991152
where:
bonds (distance) C4'-P energy: -54.131
bonds (distance) P-C4' energy: -43.235
flat angles C4'-P-C4' energy: -67.694
flat angles P-C4'-P energy: -41.830
tors. eta vs tors. theta energy: -81.101
Dist. restrs. and SS energy: 3.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -1014.309463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.309463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.885137 (E_RNA)
where:
Base-Base interactions energy: -733.991
where: short stacking energy: -283.736
Base-Backbone interact. energy: 1.249
local terms energy: -285.142518
where:
bonds (distance) C4'-P energy: -46.329
bonds (distance) P-C4' energy: -52.848
flat angles C4'-P-C4' energy: -62.199
flat angles P-C4'-P energy: -40.992
tors. eta vs tors. theta energy: -82.774
Dist. restrs. and SS energy: 3.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -972.357427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.357427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.589480 (E_RNA)
where:
Base-Base interactions energy: -713.249
where: short stacking energy: -284.577
Base-Backbone interact. energy: 3.116
local terms energy: -268.456428
where:
bonds (distance) C4'-P energy: -39.738
bonds (distance) P-C4' energy: -44.184
flat angles C4'-P-C4' energy: -63.484
flat angles P-C4'-P energy: -38.544
tors. eta vs tors. theta energy: -82.506
Dist. restrs. and SS energy: 6.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1263.660855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.660855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.128042 (E_RNA)
where:
Base-Base interactions energy: -895.044
where: short stacking energy: -381.954
Base-Backbone interact. energy: -0.304
local terms energy: -368.780222
where:
bonds (distance) C4'-P energy: -63.023
bonds (distance) P-C4' energy: -65.128
flat angles C4'-P-C4' energy: -77.092
flat angles P-C4'-P energy: -46.581
tors. eta vs tors. theta energy: -116.956
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -1234.138148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.138148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.808603 (E_RNA)
where:
Base-Base interactions energy: -876.523
where: short stacking energy: -367.230
Base-Backbone interact. energy: -1.047
local terms energy: -357.238258
where:
bonds (distance) C4'-P energy: -56.825
bonds (distance) P-C4' energy: -60.310
flat angles C4'-P-C4' energy: -77.812
flat angles P-C4'-P energy: -58.036
tors. eta vs tors. theta energy: -104.255
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: 3, replica: 6
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -1216.634222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.634222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.885531 (E_RNA)
where:
Base-Base interactions energy: -879.848
where: short stacking energy: -371.462
Base-Backbone interact. energy: -0.776
local terms energy: -336.261560
where:
bonds (distance) C4'-P energy: -59.183
bonds (distance) P-C4' energy: -59.414
flat angles C4'-P-C4' energy: -68.407
flat angles P-C4'-P energy: -45.722
tors. eta vs tors. theta energy: -103.535
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -1177.991272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.991272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.665291 (E_RNA)
where:
Base-Base interactions energy: -853.027
where: short stacking energy: -349.500
Base-Backbone interact. energy: 3.056
local terms energy: -330.694376
where:
bonds (distance) C4'-P energy: -59.938
bonds (distance) P-C4' energy: -58.039
flat angles C4'-P-C4' energy: -63.281
flat angles P-C4'-P energy: -50.025
tors. eta vs tors. theta energy: -99.411
Dist. restrs. and SS energy: 2.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -1180.774175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.774175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.101463 (E_RNA)
where:
Base-Base interactions energy: -852.194
where: short stacking energy: -364.419
Base-Backbone interact. energy: -0.364
local terms energy: -330.543863
where:
bonds (distance) C4'-P energy: -51.506
bonds (distance) P-C4' energy: -50.401
flat angles C4'-P-C4' energy: -74.907
flat angles P-C4'-P energy: -47.347
tors. eta vs tors. theta energy: -106.382
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: 6, replica: 3
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -1132.679216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.679216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.552507 (E_RNA)
where:
Base-Base interactions energy: -822.448
where: short stacking energy: -352.515
Base-Backbone interact. energy: -0.052
local terms energy: -312.053012
where:
bonds (distance) C4'-P energy: -50.899
bonds (distance) P-C4' energy: -46.021
flat angles C4'-P-C4' energy: -67.440
flat angles P-C4'-P energy: -50.510
tors. eta vs tors. theta energy: -97.183
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -1113.249359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.249359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.870175 (E_RNA)
where:
Base-Base interactions energy: -805.603
where: short stacking energy: -321.681
Base-Backbone interact. energy: 1.756
local terms energy: -311.023529
where:
bonds (distance) C4'-P energy: -47.560
bonds (distance) P-C4' energy: -57.929
flat angles C4'-P-C4' energy: -66.321
flat angles P-C4'-P energy: -46.847
tors. eta vs tors. theta energy: -92.366
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: 8, replica: 1
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -1064.151199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.151199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.334621 (E_RNA)
where:
Base-Base interactions energy: -775.911
where: short stacking energy: -325.780
Base-Backbone interact. energy: -0.338
local terms energy: -289.084834
where:
bonds (distance) C4'-P energy: -46.185
bonds (distance) P-C4' energy: -53.662
flat angles C4'-P-C4' energy: -60.671
flat angles P-C4'-P energy: -32.448
tors. eta vs tors. theta energy: -96.118
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -1009.948828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.948828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.759110 (E_RNA)
where:
Base-Base interactions energy: -724.485
where: short stacking energy: -305.722
Base-Backbone interact. energy: 0.107
local terms energy: -291.381286
where:
bonds (distance) C4'-P energy: -46.945
bonds (distance) P-C4' energy: -62.604
flat angles C4'-P-C4' energy: -64.266
flat angles P-C4'-P energy: -35.688
tors. eta vs tors. theta energy: -81.877
Dist. restrs. and SS energy: 5.810 (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: 5
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -943.969285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.969285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.736661 (E_RNA)
where:
Base-Base interactions energy: -700.306
where: short stacking energy: -279.565
Base-Backbone interact. energy: 3.483
local terms energy: -251.914077
where:
bonds (distance) C4'-P energy: -44.538
bonds (distance) P-C4' energy: -48.375
flat angles C4'-P-C4' energy: -52.517
flat angles P-C4'-P energy: -32.456
tors. eta vs tors. theta energy: -74.028
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: 1, replica: 2
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1268.115639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.115639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.531392 (E_RNA)
where:
Base-Base interactions energy: -906.045
where: short stacking energy: -402.729
Base-Backbone interact. energy: -0.714
local terms energy: -361.772998
where:
bonds (distance) C4'-P energy: -63.027
bonds (distance) P-C4' energy: -64.649
flat angles C4'-P-C4' energy: -70.802
flat angles P-C4'-P energy: -50.598
tors. eta vs tors. theta energy: -112.697
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: 2, replica: 4
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -1229.975553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.975553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.428296 (E_RNA)
where:
Base-Base interactions energy: -884.257
where: short stacking energy: -366.689
Base-Backbone interact. energy: -0.311
local terms energy: -345.860349
where:
bonds (distance) C4'-P energy: -62.318
bonds (distance) P-C4' energy: -64.087
flat angles C4'-P-C4' energy: -69.215
flat angles P-C4'-P energy: -49.569
tors. eta vs tors. theta energy: -100.672
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -1213.202403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.202403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.357673 (E_RNA)
where:
Base-Base interactions energy: -888.051
where: short stacking energy: -388.811
Base-Backbone interact. energy: -0.344
local terms energy: -325.962819
where:
bonds (distance) C4'-P energy: -53.871
bonds (distance) P-C4' energy: -49.971
flat angles C4'-P-C4' energy: -73.742
flat angles P-C4'-P energy: -40.105
tors. eta vs tors. theta energy: -108.275
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -1203.811763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.811763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.191662 (E_RNA)
where:
Base-Base interactions energy: -877.794
where: short stacking energy: -357.198
Base-Backbone interact. energy: -1.458
local terms energy: -325.939124
where:
bonds (distance) C4'-P energy: -55.367
bonds (distance) P-C4' energy: -53.422
flat angles C4'-P-C4' energy: -69.628
flat angles P-C4'-P energy: -50.383
tors. eta vs tors. theta energy: -97.141
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -1165.452606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.452606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.326626 (E_RNA)
where:
Base-Base interactions energy: -837.801
where: short stacking energy: -342.547
Base-Backbone interact. energy: -1.150
local terms energy: -327.376011
where:
bonds (distance) C4'-P energy: -50.595
bonds (distance) P-C4' energy: -54.910
flat angles C4'-P-C4' energy: -65.965
flat angles P-C4'-P energy: -51.158
tors. eta vs tors. theta energy: -104.747
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: 6, replica: 3
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -1151.327031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.327031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.952507 (E_RNA)
where:
Base-Base interactions energy: -827.620
where: short stacking energy: -342.434
Base-Backbone interact. energy: -0.883
local terms energy: -323.449714
where:
bonds (distance) C4'-P energy: -60.979
bonds (distance) P-C4' energy: -58.296
flat angles C4'-P-C4' energy: -62.986
flat angles P-C4'-P energy: -46.318
tors. eta vs tors. theta energy: -94.870
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: -1123.281322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.281322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.571421 (E_RNA)
where:
Base-Base interactions energy: -801.450
where: short stacking energy: -329.806
Base-Backbone interact. energy: 0.307
local terms energy: -323.428424
where:
bonds (distance) C4'-P energy: -52.690
bonds (distance) P-C4' energy: -70.381
flat angles C4'-P-C4' energy: -69.102
flat angles P-C4'-P energy: -42.457
tors. eta vs tors. theta energy: -88.799
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: 8
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -1070.894077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.894077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.288836 (E_RNA)
where:
Base-Base interactions energy: -774.828
where: short stacking energy: -325.347
Base-Backbone interact. energy: 5.421
local terms energy: -303.882087
where:
bonds (distance) C4'-P energy: -59.062
bonds (distance) P-C4' energy: -53.660
flat angles C4'-P-C4' energy: -60.136
flat angles P-C4'-P energy: -40.757
tors. eta vs tors. theta energy: -90.267
Dist. restrs. and SS energy: 2.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -988.343108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.343108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.205538 (E_RNA)
where:
Base-Base interactions energy: -715.833
where: short stacking energy: -275.336
Base-Backbone interact. energy: -1.602
local terms energy: -273.771487
where:
bonds (distance) C4'-P energy: -48.884
bonds (distance) P-C4' energy: -50.102
flat angles C4'-P-C4' energy: -59.033
flat angles P-C4'-P energy: -43.186
tors. eta vs tors. theta energy: -72.567
Dist. restrs. and SS energy: 2.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -995.014539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.014539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.268298 (E_RNA)
where:
Base-Base interactions energy: -744.022
where: short stacking energy: -302.481
Base-Backbone interact. energy: 0.461
local terms energy: -254.707336
where:
bonds (distance) C4'-P energy: -41.838
bonds (distance) P-C4' energy: -42.544
flat angles C4'-P-C4' energy: -60.387
flat angles P-C4'-P energy: -29.023
tors. eta vs tors. theta energy: -80.914
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: 1, replica: 2
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1269.342620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.342620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.234711 (E_RNA)
where:
Base-Base interactions energy: -897.471
where: short stacking energy: -392.166
Base-Backbone interact. energy: -0.803
local terms energy: -371.960608
where:
bonds (distance) C4'-P energy: -56.772
bonds (distance) P-C4' energy: -65.492
flat angles C4'-P-C4' energy: -75.513
flat angles P-C4'-P energy: -61.713
tors. eta vs tors. theta energy: -112.471
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: 2, replica: 6
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1231.632869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.632869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.993608 (E_RNA)
where:
Base-Base interactions energy: -882.012
where: short stacking energy: -375.253
Base-Backbone interact. energy: -0.727
local terms energy: -349.255160
where:
bonds (distance) C4'-P energy: -60.397
bonds (distance) P-C4' energy: -57.208
flat angles C4'-P-C4' energy: -69.201
flat angles P-C4'-P energy: -54.985
tors. eta vs tors. theta energy: -107.464
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -1207.907549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.907549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.243581 (E_RNA)
where:
Base-Base interactions energy: -858.355
where: short stacking energy: -349.849
Base-Backbone interact. energy: -0.987
local terms energy: -349.901929
where:
bonds (distance) C4'-P energy: -59.669
bonds (distance) P-C4' energy: -60.579
flat angles C4'-P-C4' energy: -69.912
flat angles P-C4'-P energy: -56.855
tors. eta vs tors. theta energy: -102.887
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: 4, replica: 10
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -1183.741378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.741378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.504010 (E_RNA)
where:
Base-Base interactions energy: -854.600
where: short stacking energy: -350.433
Base-Backbone interact. energy: -2.121
local terms energy: -329.783042
where:
bonds (distance) C4'-P energy: -53.033
bonds (distance) P-C4' energy: -61.607
flat angles C4'-P-C4' energy: -68.848
flat angles P-C4'-P energy: -44.640
tors. eta vs tors. theta energy: -101.655
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: 5, replica: 7
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -1164.390175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.390175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.068310 (E_RNA)
where:
Base-Base interactions energy: -847.642
where: short stacking energy: -340.430
Base-Backbone interact. energy: -0.730
local terms energy: -317.695400
where:
bonds (distance) C4'-P energy: -54.792
bonds (distance) P-C4' energy: -50.434
flat angles C4'-P-C4' energy: -70.649
flat angles P-C4'-P energy: -40.008
tors. eta vs tors. theta energy: -101.813
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -1116.007883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.007883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.223404 (E_RNA)
where:
Base-Base interactions energy: -816.119
where: short stacking energy: -341.144
Base-Backbone interact. energy: -1.331
local terms energy: -299.774031
where:
bonds (distance) C4'-P energy: -53.894
bonds (distance) P-C4' energy: -46.698
flat angles C4'-P-C4' energy: -59.476
flat angles P-C4'-P energy: -45.380
tors. eta vs tors. theta energy: -94.327
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -1128.067794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.067794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.756507 (E_RNA)
where:
Base-Base interactions energy: -814.342
where: short stacking energy: -338.777
Base-Backbone interact. energy: -0.206
local terms energy: -314.208646
where:
bonds (distance) C4'-P energy: -57.223
bonds (distance) P-C4' energy: -50.317
flat angles C4'-P-C4' energy: -60.700
flat angles P-C4'-P energy: -44.982
tors. eta vs tors. theta energy: -100.987
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: 8, replica: 8
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -1060.083582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.083582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.150749 (E_RNA)
where:
Base-Base interactions energy: -779.490
where: short stacking energy: -328.263
Base-Backbone interact. energy: -0.927
local terms energy: -283.734300
where:
bonds (distance) C4'-P energy: -49.847
bonds (distance) P-C4' energy: -49.231
flat angles C4'-P-C4' energy: -68.495
flat angles P-C4'-P energy: -28.549
tors. eta vs tors. theta energy: -87.613
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: 9, replica: 5
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -1018.911000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.911000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.618131 (E_RNA)
where:
Base-Base interactions energy: -723.263
where: short stacking energy: -301.380
Base-Backbone interact. energy: 0.344
local terms energy: -301.698777
where:
bonds (distance) C4'-P energy: -53.808
bonds (distance) P-C4' energy: -50.668
flat angles C4'-P-C4' energy: -66.130
flat angles P-C4'-P energy: -45.057
tors. eta vs tors. theta energy: -86.035
Dist. restrs. and SS energy: 5.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -1025.414715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.414715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.586556 (E_RNA)
where:
Base-Base interactions energy: -755.850
where: short stacking energy: -299.548
Base-Backbone interact. energy: 1.524
local terms energy: -272.259918
where:
bonds (distance) C4'-P energy: -38.000
bonds (distance) P-C4' energy: -45.846
flat angles C4'-P-C4' energy: -61.016
flat angles P-C4'-P energy: -51.199
tors. eta vs tors. theta energy: -76.199
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: 1, replica: 6
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1251.979098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.979098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.788599 (E_RNA)
where:
Base-Base interactions energy: -886.596
where: short stacking energy: -373.694
Base-Backbone interact. energy: -1.176
local terms energy: -365.016552
where:
bonds (distance) C4'-P energy: -67.133
bonds (distance) P-C4' energy: -65.296
flat angles C4'-P-C4' energy: -78.811
flat angles P-C4'-P energy: -44.895
tors. eta vs tors. theta energy: -108.882
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: 2, replica: 2
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -1256.509252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.509252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.291319 (E_RNA)
where:
Base-Base interactions energy: -902.883
where: short stacking energy: -370.830
Base-Backbone interact. energy: -1.445
local terms energy: -352.963700
where:
bonds (distance) C4'-P energy: -54.266
bonds (distance) P-C4' energy: -68.732
flat angles C4'-P-C4' energy: -72.859
flat angles P-C4'-P energy: -46.890
tors. eta vs tors. theta energy: -110.217
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: 348
Temperature: 1.000000
Total energy: -1210.529943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.529943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.419664 (E_RNA)
where:
Base-Base interactions energy: -871.443
where: short stacking energy: -368.431
Base-Backbone interact. energy: -0.713
local terms energy: -339.263830
where:
bonds (distance) C4'-P energy: -48.670
bonds (distance) P-C4' energy: -63.578
flat angles C4'-P-C4' energy: -77.030
flat angles P-C4'-P energy: -42.386
tors. eta vs tors. theta energy: -107.600
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: 4, replica: 10
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -1188.155842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.155842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.877751 (E_RNA)
where:
Base-Base interactions energy: -850.502
where: short stacking energy: -357.237
Base-Backbone interact. energy: -1.619
local terms energy: -336.756962
where:
bonds (distance) C4'-P energy: -53.963
bonds (distance) P-C4' energy: -63.034
flat angles C4'-P-C4' energy: -68.258
flat angles P-C4'-P energy: -48.886
tors. eta vs tors. theta energy: -102.616
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: 348
Temperature: 1.100000
Total energy: -1163.350062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.350062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.383975 (E_RNA)
where:
Base-Base interactions energy: -837.939
where: short stacking energy: -339.698
Base-Backbone interact. energy: -1.252
local terms energy: -325.193372
where:
bonds (distance) C4'-P energy: -53.103
bonds (distance) P-C4' energy: -60.700
flat angles C4'-P-C4' energy: -62.351
flat angles P-C4'-P energy: -44.087
tors. eta vs tors. theta energy: -104.952
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -1092.255949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.255949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.597745 (E_RNA)
where:
Base-Base interactions energy: -779.712
where: short stacking energy: -320.764
Base-Backbone interact. energy: 0.137
local terms energy: -314.022680
where:
bonds (distance) C4'-P energy: -55.092
bonds (distance) P-C4' energy: -59.313
flat angles C4'-P-C4' energy: -59.484
flat angles P-C4'-P energy: -48.825
tors. eta vs tors. theta energy: -91.308
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: 7, replica: 3
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -1159.897025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.897025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.096420 (E_RNA)
where:
Base-Base interactions energy: -838.467
where: short stacking energy: -356.948
Base-Backbone interact. energy: -0.656
local terms energy: -321.973970
where:
bonds (distance) C4'-P energy: -49.568
bonds (distance) P-C4' energy: -57.356
flat angles C4'-P-C4' energy: -63.884
flat angles P-C4'-P energy: -46.118
tors. eta vs tors. theta energy: -105.048
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: 348
Temperature: 1.250000
Total energy: -1083.044880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.044880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.818572 (E_RNA)
where:
Base-Base interactions energy: -792.816
where: short stacking energy: -330.781
Base-Backbone interact. energy: -1.134
local terms energy: -290.868332
where:
bonds (distance) C4'-P energy: -45.390
bonds (distance) P-C4' energy: -48.894
flat angles C4'-P-C4' energy: -70.286
flat angles P-C4'-P energy: -36.620
tors. eta vs tors. theta energy: -89.678
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: 9, replica: 9
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -1009.322950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.322950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.134301 (E_RNA)
where:
Base-Base interactions energy: -738.106
where: short stacking energy: -298.268
Base-Backbone interact. energy: 1.597
local terms energy: -273.625036
where:
bonds (distance) C4'-P energy: -62.782
bonds (distance) P-C4' energy: -49.810
flat angles C4'-P-C4' energy: -59.810
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -78.234
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: 10, replica: 5
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -977.912892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.912892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.768451 (E_RNA)
where:
Base-Base interactions energy: -719.306
where: short stacking energy: -300.717
Base-Backbone interact. energy: -0.345
local terms energy: -267.117458
where:
bonds (distance) C4'-P energy: -38.760
bonds (distance) P-C4' energy: -47.304
flat angles C4'-P-C4' energy: -56.630
flat angles P-C4'-P energy: -41.114
tors. eta vs tors. theta energy: -83.310
Dist. restrs. and SS energy: 8.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1243.974326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.974326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.547351 (E_RNA)
where:
Base-Base interactions energy: -881.722
where: short stacking energy: -366.656
Base-Backbone interact. energy: -0.429
local terms energy: -362.395972
where:
bonds (distance) C4'-P energy: -63.590
bonds (distance) P-C4' energy: -59.278
flat angles C4'-P-C4' energy: -76.377
flat angles P-C4'-P energy: -54.809
tors. eta vs tors. theta energy: -108.343
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: 2
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -1250.083496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.083496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.496030 (E_RNA)
where:
Base-Base interactions energy: -908.575
where: short stacking energy: -382.172
Base-Backbone interact. energy: 1.026
local terms energy: -342.947317
where:
bonds (distance) C4'-P energy: -62.894
bonds (distance) P-C4' energy: -60.420
flat angles C4'-P-C4' energy: -66.828
flat angles P-C4'-P energy: -44.954
tors. eta vs tors. theta energy: -107.852
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: 3, replica: 4
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -1216.137204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.137204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.914912 (E_RNA)
where:
Base-Base interactions energy: -879.104
where: short stacking energy: -358.257
Base-Backbone interact. energy: -0.473
local terms energy: -337.337535
where:
bonds (distance) C4'-P energy: -60.671
bonds (distance) P-C4' energy: -57.494
flat angles C4'-P-C4' energy: -72.378
flat angles P-C4'-P energy: -40.879
tors. eta vs tors. theta energy: -105.916
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: 4, replica: 7
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -1194.325928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.325928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.464922 (E_RNA)
where:
Base-Base interactions energy: -849.763
where: short stacking energy: -373.671
Base-Backbone interact. energy: -1.741
local terms energy: -343.960897
where:
bonds (distance) C4'-P energy: -60.540
bonds (distance) P-C4' energy: -59.079
flat angles C4'-P-C4' energy: -68.603
flat angles P-C4'-P energy: -42.413
tors. eta vs tors. theta energy: -113.325
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: 5, replica: 10
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -1163.230131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.230131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.331828 (E_RNA)
where:
Base-Base interactions energy: -839.121
where: short stacking energy: -342.393
Base-Backbone interact. energy: 0.616
local terms energy: -325.827758
where:
bonds (distance) C4'-P energy: -53.321
bonds (distance) P-C4' energy: -60.113
flat angles C4'-P-C4' energy: -65.278
flat angles P-C4'-P energy: -49.286
tors. eta vs tors. theta energy: -97.830
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -1151.480539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.480539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.396645 (E_RNA)
where:
Base-Base interactions energy: -841.120
where: short stacking energy: -361.740
Base-Backbone interact. energy: -0.369
local terms energy: -310.908514
where:
bonds (distance) C4'-P energy: -46.271
bonds (distance) P-C4' energy: -52.004
flat angles C4'-P-C4' energy: -57.754
flat angles P-C4'-P energy: -48.856
tors. eta vs tors. theta energy: -106.024
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: 7, replica: 1
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -1083.962832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.962832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.639752 (E_RNA)
where:
Base-Base interactions energy: -776.284
where: short stacking energy: -309.166
Base-Backbone interact. energy: -0.993
local terms energy: -307.362029
where:
bonds (distance) C4'-P energy: -53.897
bonds (distance) P-C4' energy: -56.641
flat angles C4'-P-C4' energy: -68.678
flat angles P-C4'-P energy: -46.418
tors. eta vs tors. theta energy: -81.728
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -1050.612251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.612251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.174213 (E_RNA)
where:
Base-Base interactions energy: -766.436
where: short stacking energy: -313.431
Base-Backbone interact. energy: -0.920
local terms energy: -285.818482
where:
bonds (distance) C4'-P energy: -45.942
bonds (distance) P-C4' energy: -50.575
flat angles C4'-P-C4' energy: -63.756
flat angles P-C4'-P energy: -37.953
tors. eta vs tors. theta energy: -87.592
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -1021.211749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.211749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.908968 (E_RNA)
where:
Base-Base interactions energy: -753.661
where: short stacking energy: -309.035
Base-Backbone interact. energy: -0.422
local terms energy: -270.826138
where:
bonds (distance) C4'-P energy: -44.243
bonds (distance) P-C4' energy: -55.417
flat angles C4'-P-C4' energy: -58.608
flat angles P-C4'-P energy: -30.156
tors. eta vs tors. theta energy: -82.402
Dist. restrs. and SS energy: 3.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -983.595506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.595506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.034124 (E_RNA)
where:
Base-Base interactions energy: -720.722
where: short stacking energy: -304.022
Base-Backbone interact. energy: 0.138
local terms energy: -268.449871
where:
bonds (distance) C4'-P energy: -41.479
bonds (distance) P-C4' energy: -55.904
flat angles C4'-P-C4' energy: -48.709
flat angles P-C4'-P energy: -34.971
tors. eta vs tors. theta energy: -87.387
Dist. restrs. and SS energy: 5.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1255.686821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.686821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.351387 (E_RNA)
where:
Base-Base interactions energy: -917.700
where: short stacking energy: -387.437
Base-Backbone interact. energy: -1.865
local terms energy: -336.786006
where:
bonds (distance) C4'-P energy: -61.467
bonds (distance) P-C4' energy: -57.453
flat angles C4'-P-C4' energy: -69.875
flat angles P-C4'-P energy: -45.652
tors. eta vs tors. theta energy: -102.339
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: 6
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -1233.799934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.799934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.662226 (E_RNA)
where:
Base-Base interactions energy: -890.308
where: short stacking energy: -382.611
Base-Backbone interact. energy: -0.395
local terms energy: -343.959658
where:
bonds (distance) C4'-P energy: -57.627
bonds (distance) P-C4' energy: -60.768
flat angles C4'-P-C4' energy: -69.455
flat angles P-C4'-P energy: -46.935
tors. eta vs tors. theta energy: -109.175
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: 4
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -1225.108754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.108754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.855500 (E_RNA)
where:
Base-Base interactions energy: -868.287
where: short stacking energy: -354.427
Base-Backbone interact. energy: -0.464
local terms energy: -357.104983
where:
bonds (distance) C4'-P energy: -61.918
bonds (distance) P-C4' energy: -68.878
flat angles C4'-P-C4' energy: -68.937
flat angles P-C4'-P energy: -55.838
tors. eta vs tors. theta energy: -101.535
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: 4, replica: 7
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -1197.522054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.522054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.055102 (E_RNA)
where:
Base-Base interactions energy: -867.773
where: short stacking energy: -375.548
Base-Backbone interact. energy: -0.514
local terms energy: -329.768427
where:
bonds (distance) C4'-P energy: -59.659
bonds (distance) P-C4' energy: -45.534
flat angles C4'-P-C4' energy: -73.964
flat angles P-C4'-P energy: -49.099
tors. eta vs tors. theta energy: -101.512
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -1170.892386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.892386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.694040 (E_RNA)
where:
Base-Base interactions energy: -839.762
where: short stacking energy: -365.456
Base-Backbone interact. energy: -0.132
local terms energy: -331.799402
where:
bonds (distance) C4'-P energy: -51.260
bonds (distance) P-C4' energy: -56.749
flat angles C4'-P-C4' energy: -70.162
flat angles P-C4'-P energy: -46.616
tors. eta vs tors. theta energy: -107.012
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: 10
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -1148.353649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.353649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.644004 (E_RNA)
where:
Base-Base interactions energy: -831.276
where: short stacking energy: -327.608
Base-Backbone interact. energy: -0.665
local terms energy: -318.703025
where:
bonds (distance) C4'-P energy: -57.306
bonds (distance) P-C4' energy: -58.979
flat angles C4'-P-C4' energy: -65.256
flat angles P-C4'-P energy: -40.546
tors. eta vs tors. theta energy: -96.615
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -1089.215944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.215944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.243671 (E_RNA)
where:
Base-Base interactions energy: -779.874
where: short stacking energy: -325.312
Base-Backbone interact. energy: -0.767
local terms energy: -309.602840
where:
bonds (distance) C4'-P energy: -50.019
bonds (distance) P-C4' energy: -63.643
flat angles C4'-P-C4' energy: -62.188
flat angles P-C4'-P energy: -40.187
tors. eta vs tors. theta energy: -93.565
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: 8, replica: 8
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -1028.740721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.740721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.586908 (E_RNA)
where:
Base-Base interactions energy: -724.735
where: short stacking energy: -305.827
Base-Backbone interact. energy: -1.816
local terms energy: -309.035518
where:
bonds (distance) C4'-P energy: -55.701
bonds (distance) P-C4' energy: -54.700
flat angles C4'-P-C4' energy: -66.130
flat angles P-C4'-P energy: -40.998
tors. eta vs tors. theta energy: -91.508
Dist. restrs. and SS energy: 6.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -1018.307448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.307448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.572145 (E_RNA)
where:
Base-Base interactions energy: -742.368
where: short stacking energy: -295.266
Base-Backbone interact. energy: -1.798
local terms energy: -275.406280
where:
bonds (distance) C4'-P energy: -40.299
bonds (distance) P-C4' energy: -50.151
flat angles C4'-P-C4' energy: -66.731
flat angles P-C4'-P energy: -34.361
tors. eta vs tors. theta energy: -83.863
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -969.264238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.264238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.382559 (E_RNA)
where:
Base-Base interactions energy: -731.828
where: short stacking energy: -314.186
Base-Backbone interact. energy: 1.170
local terms energy: -241.724826
where:
bonds (distance) C4'-P energy: -43.814
bonds (distance) P-C4' energy: -36.482
flat angles C4'-P-C4' energy: -52.133
flat angles P-C4'-P energy: -33.965
tors. eta vs tors. theta energy: -75.330
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: 1, replica: 2
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1266.626439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.626439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.316085 (E_RNA)
where:
Base-Base interactions energy: -896.564
where: short stacking energy: -377.125
Base-Backbone interact. energy: -1.333
local terms energy: -369.418864
where:
bonds (distance) C4'-P energy: -70.754
bonds (distance) P-C4' energy: -56.636
flat angles C4'-P-C4' energy: -70.281
flat angles P-C4'-P energy: -63.267
tors. eta vs tors. theta energy: -108.481
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: 6
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -1248.524418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.524418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.335967 (E_RNA)
where:
Base-Base interactions energy: -889.354
where: short stacking energy: -386.226
Base-Backbone interact. energy: -0.899
local terms energy: -359.082597
where:
bonds (distance) C4'-P energy: -57.395
bonds (distance) P-C4' energy: -67.513
flat angles C4'-P-C4' energy: -75.548
flat angles P-C4'-P energy: -45.778
tors. eta vs tors. theta energy: -112.849
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -1187.787521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.787521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.977486 (E_RNA)
where:
Base-Base interactions energy: -850.722
where: short stacking energy: -357.492
Base-Backbone interact. energy: -0.431
local terms energy: -336.824049
where:
bonds (distance) C4'-P energy: -62.622
bonds (distance) P-C4' energy: -58.370
flat angles C4'-P-C4' energy: -68.765
flat angles P-C4'-P energy: -45.625
tors. eta vs tors. theta energy: -101.443
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: 3
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -1182.167614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.167614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.568544 (E_RNA)
where:
Base-Base interactions energy: -857.826
where: short stacking energy: -365.554
Base-Backbone interact. energy: -0.517
local terms energy: -324.225493
where:
bonds (distance) C4'-P energy: -52.179
bonds (distance) P-C4' energy: -45.863
flat angles C4'-P-C4' energy: -70.746
flat angles P-C4'-P energy: -44.321
tors. eta vs tors. theta energy: -111.116
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: 7
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -1173.491059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.491059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.988247 (E_RNA)
where:
Base-Base interactions energy: -847.205
where: short stacking energy: -353.760
Base-Backbone interact. energy: -1.777
local terms energy: -325.006253
where:
bonds (distance) C4'-P energy: -49.109
bonds (distance) P-C4' energy: -57.975
flat angles C4'-P-C4' energy: -65.197
flat angles P-C4'-P energy: -44.313
tors. eta vs tors. theta energy: -108.412
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -1126.976715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.976715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.685363 (E_RNA)
where:
Base-Base interactions energy: -819.238
where: short stacking energy: -324.635
Base-Backbone interact. energy: -1.799
local terms energy: -307.648547
where:
bonds (distance) C4'-P energy: -52.614
bonds (distance) P-C4' energy: -57.089
flat angles C4'-P-C4' energy: -64.948
flat angles P-C4'-P energy: -40.076
tors. eta vs tors. theta energy: -92.922
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: 7, replica: 1
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -1077.529403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.529403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.834830 (E_RNA)
where:
Base-Base interactions energy: -787.699
where: short stacking energy: -319.038
Base-Backbone interact. energy: 0.162
local terms energy: -291.297653
where:
bonds (distance) C4'-P energy: -46.475
bonds (distance) P-C4' energy: -55.669
flat angles C4'-P-C4' energy: -58.373
flat angles P-C4'-P energy: -47.034
tors. eta vs tors. theta energy: -83.747
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: 8, replica: 8
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -1042.650028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.650028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.777133 (E_RNA)
where:
Base-Base interactions energy: -746.421
where: short stacking energy: -327.870
Base-Backbone interact. energy: 0.631
local terms energy: -301.986519
where:
bonds (distance) C4'-P energy: -64.337
bonds (distance) P-C4' energy: -53.455
flat angles C4'-P-C4' energy: -62.185
flat angles P-C4'-P energy: -38.546
tors. eta vs tors. theta energy: -83.463
Dist. restrs. and SS energy: 5.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -1032.735339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.735339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.256146 (E_RNA)
where:
Base-Base interactions energy: -774.018
where: short stacking energy: -313.553
Base-Backbone interact. energy: 2.371
local terms energy: -262.609387
where:
bonds (distance) C4'-P energy: -29.411
bonds (distance) P-C4' energy: -47.497
flat angles C4'-P-C4' energy: -64.481
flat angles P-C4'-P energy: -37.307
tors. eta vs tors. theta energy: -83.913
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -988.940356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.940356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.374478 (E_RNA)
where:
Base-Base interactions energy: -711.158
where: short stacking energy: -295.962
Base-Backbone interact. energy: -1.776
local terms energy: -285.440964
where:
bonds (distance) C4'-P energy: -55.144
bonds (distance) P-C4' energy: -53.195
flat angles C4'-P-C4' energy: -58.127
flat angles P-C4'-P energy: -41.818
tors. eta vs tors. theta energy: -77.158
Dist. restrs. and SS energy: 9.434 (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: 2
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1274.913154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.913154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.439624 (E_RNA)
where:
Base-Base interactions energy: -916.218
where: short stacking energy: -394.493
Base-Backbone interact. energy: -0.304
local terms energy: -358.917368
where:
bonds (distance) C4'-P energy: -62.620
bonds (distance) P-C4' energy: -54.719
flat angles C4'-P-C4' energy: -76.821
flat angles P-C4'-P energy: -50.523
tors. eta vs tors. theta energy: -114.233
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: 6
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -1254.145540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.145540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.518178 (E_RNA)
where:
Base-Base interactions energy: -905.654
where: short stacking energy: -393.626
Base-Backbone interact. energy: -0.792
local terms energy: -348.071887
where:
bonds (distance) C4'-P energy: -57.263
bonds (distance) P-C4' energy: -54.873
flat angles C4'-P-C4' energy: -73.947
flat angles P-C4'-P energy: -46.589
tors. eta vs tors. theta energy: -115.399
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: 3
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -1224.497755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.497755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.064093 (E_RNA)
where:
Base-Base interactions energy: -875.344
where: short stacking energy: -383.024
Base-Backbone interact. energy: -0.081
local terms energy: -350.639246
where:
bonds (distance) C4'-P energy: -59.073
bonds (distance) P-C4' energy: -56.468
flat angles C4'-P-C4' energy: -73.254
flat angles P-C4'-P energy: -51.621
tors. eta vs tors. theta energy: -110.223
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -1181.163852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.163852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.547884 (E_RNA)
where:
Base-Base interactions energy: -848.372
where: short stacking energy: -348.038
Base-Backbone interact. energy: -0.563
local terms energy: -332.612868
where:
bonds (distance) C4'-P energy: -59.687
bonds (distance) P-C4' energy: -58.214
flat angles C4'-P-C4' energy: -71.634
flat angles P-C4'-P energy: -41.539
tors. eta vs tors. theta energy: -101.539
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -1186.948873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.948873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.610792 (E_RNA)
where:
Base-Base interactions energy: -853.715
where: short stacking energy: -338.762
Base-Backbone interact. energy: -1.657
local terms energy: -332.239065
where:
bonds (distance) C4'-P energy: -53.565
bonds (distance) P-C4' energy: -56.549
flat angles C4'-P-C4' energy: -76.022
flat angles P-C4'-P energy: -41.344
tors. eta vs tors. theta energy: -104.760
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: 6, replica: 10
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -1147.784839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.784839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.241608 (E_RNA)
where:
Base-Base interactions energy: -836.275
where: short stacking energy: -341.275
Base-Backbone interact. energy: -1.939
local terms energy: -311.028237
where:
bonds (distance) C4'-P energy: -55.788
bonds (distance) P-C4' energy: -56.399
flat angles C4'-P-C4' energy: -65.012
flat angles P-C4'-P energy: -36.399
tors. eta vs tors. theta energy: -97.430
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -1069.213047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.213047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.337759 (E_RNA)
where:
Base-Base interactions energy: -785.127
where: short stacking energy: -341.528
Base-Backbone interact. energy: -0.409
local terms energy: -286.802043
where:
bonds (distance) C4'-P energy: -49.326
bonds (distance) P-C4' energy: -53.680
flat angles C4'-P-C4' energy: -53.979
flat angles P-C4'-P energy: -33.867
tors. eta vs tors. theta energy: -95.949
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: 8, replica: 8
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -1069.442828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.442828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.296066 (E_RNA)
where:
Base-Base interactions energy: -772.169
where: short stacking energy: -321.942
Base-Backbone interact. energy: -0.378
local terms energy: -299.748905
where:
bonds (distance) C4'-P energy: -50.546
bonds (distance) P-C4' energy: -48.811
flat angles C4'-P-C4' energy: -67.284
flat angles P-C4'-P energy: -37.427
tors. eta vs tors. theta energy: -95.681
Dist. restrs. and SS energy: 2.853 (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: 9
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -1030.109097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.109097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.073826 (E_RNA)
where:
Base-Base interactions energy: -756.232
where: short stacking energy: -305.489
Base-Backbone interact. energy: -1.349
local terms energy: -274.492524
where:
bonds (distance) C4'-P energy: -43.383
bonds (distance) P-C4' energy: -48.749
flat angles C4'-P-C4' energy: -53.333
flat angles P-C4'-P energy: -43.374
tors. eta vs tors. theta energy: -85.653
Dist. restrs. and SS energy: 1.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -1017.968078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.968078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.078198 (E_RNA)
where:
Base-Base interactions energy: -752.344
where: short stacking energy: -301.022
Base-Backbone interact. energy: -0.482
local terms energy: -267.252935
where:
bonds (distance) C4'-P energy: -45.088
bonds (distance) P-C4' energy: -39.436
flat angles C4'-P-C4' energy: -61.240
flat angles P-C4'-P energy: -41.866
tors. eta vs tors. theta energy: -79.623
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1240.309519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.309519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.201296 (E_RNA)
where:
Base-Base interactions energy: -888.120
where: short stacking energy: -382.422
Base-Backbone interact. energy: -0.225
local terms energy: -352.856507
where:
bonds (distance) C4'-P energy: -56.764
bonds (distance) P-C4' energy: -59.501
flat angles C4'-P-C4' energy: -72.259
flat angles P-C4'-P energy: -51.336
tors. eta vs tors. theta energy: -112.997
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: 2, replica: 6
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1240.521079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.521079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.518176 (E_RNA)
where:
Base-Base interactions energy: -869.429
where: short stacking energy: -382.678
Base-Backbone interact. energy: -0.939
local terms energy: -371.150210
where:
bonds (distance) C4'-P energy: -61.770
bonds (distance) P-C4' energy: -68.498
flat angles C4'-P-C4' energy: -75.521
flat angles P-C4'-P energy: -52.942
tors. eta vs tors. theta energy: -112.419
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: 3, replica: 3
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -1206.852798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.852798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.924743 (E_RNA)
where:
Base-Base interactions energy: -855.047
where: short stacking energy: -372.519
Base-Backbone interact. energy: -0.114
local terms energy: -352.763482
where:
bonds (distance) C4'-P energy: -58.416
bonds (distance) P-C4' energy: -68.436
flat angles C4'-P-C4' energy: -73.109
flat angles P-C4'-P energy: -43.242
tors. eta vs tors. theta energy: -109.561
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: 4, replica: 7
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -1194.126258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.126258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.668219 (E_RNA)
where:
Base-Base interactions energy: -861.657
where: short stacking energy: -371.097
Base-Backbone interact. energy: -1.323
local terms energy: -331.687382
where:
bonds (distance) C4'-P energy: -53.089
bonds (distance) P-C4' energy: -57.839
flat angles C4'-P-C4' energy: -69.705
flat angles P-C4'-P energy: -42.379
tors. eta vs tors. theta energy: -108.676
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: 353
Temperature: 1.100000
Total energy: -1147.846692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.846692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.588292 (E_RNA)
where:
Base-Base interactions energy: -830.866
where: short stacking energy: -345.792
Base-Backbone interact. energy: -0.609
local terms energy: -317.113869
where:
bonds (distance) C4'-P energy: -58.476
bonds (distance) P-C4' energy: -50.454
flat angles C4'-P-C4' energy: -65.505
flat angles P-C4'-P energy: -43.363
tors. eta vs tors. theta energy: -99.317
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -1111.961042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.961042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.940238 (E_RNA)
where:
Base-Base interactions energy: -803.485
where: short stacking energy: -334.426
Base-Backbone interact. energy: 1.513
local terms energy: -310.968189
where:
bonds (distance) C4'-P energy: -59.992
bonds (distance) P-C4' energy: -41.664
flat angles C4'-P-C4' energy: -62.815
flat angles P-C4'-P energy: -47.837
tors. eta vs tors. theta energy: -98.660
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: 353
Temperature: 1.200000
Total energy: -1090.964543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.964543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.224703 (E_RNA)
where:
Base-Base interactions energy: -801.553
where: short stacking energy: -325.243
Base-Backbone interact. energy: -0.967
local terms energy: -290.704637
where:
bonds (distance) C4'-P energy: -46.687
bonds (distance) P-C4' energy: -42.306
flat angles C4'-P-C4' energy: -61.413
flat angles P-C4'-P energy: -46.641
tors. eta vs tors. theta energy: -93.658
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: 8, replica: 8
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -1056.462668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.462668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.597206 (E_RNA)
where:
Base-Base interactions energy: -780.190
where: short stacking energy: -322.276
Base-Backbone interact. energy: -0.599
local terms energy: -282.807500
where:
bonds (distance) C4'-P energy: -36.783
bonds (distance) P-C4' energy: -50.748
flat angles C4'-P-C4' energy: -55.563
flat angles P-C4'-P energy: -47.229
tors. eta vs tors. theta energy: -92.484
Dist. restrs. and SS energy: 7.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -995.235801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.235801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.376689 (E_RNA)
where:
Base-Base interactions energy: -730.112
where: short stacking energy: -300.896
Base-Backbone interact. energy: -0.180
local terms energy: -266.085099
where:
bonds (distance) C4'-P energy: -44.525
bonds (distance) P-C4' energy: -42.361
flat angles C4'-P-C4' energy: -62.058
flat angles P-C4'-P energy: -33.640
tors. eta vs tors. theta energy: -83.501
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -1010.229037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.229037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.098688 (E_RNA)
where:
Base-Base interactions energy: -723.798
where: short stacking energy: -291.662
Base-Backbone interact. energy: -0.659
local terms energy: -288.641598
where:
bonds (distance) C4'-P energy: -56.752
bonds (distance) P-C4' energy: -50.802
flat angles C4'-P-C4' energy: -58.812
flat angles P-C4'-P energy: -33.467
tors. eta vs tors. theta energy: -88.809
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: 1, replica: 2
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1256.117281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.117281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.595847 (E_RNA)
where:
Base-Base interactions energy: -889.461
where: short stacking energy: -392.440
Base-Backbone interact. energy: -1.084
local terms energy: -369.050563
where:
bonds (distance) C4'-P energy: -65.007
bonds (distance) P-C4' energy: -60.931
flat angles C4'-P-C4' energy: -74.486
flat angles P-C4'-P energy: -54.798
tors. eta vs tors. theta energy: -113.829
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: 2, replica: 6
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -1249.361879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.361879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.114800 (E_RNA)
where:
Base-Base interactions energy: -893.273
where: short stacking energy: -380.654
Base-Backbone interact. energy: 1.856
local terms energy: -358.697939
where:
bonds (distance) C4'-P energy: -56.987
bonds (distance) P-C4' energy: -62.198
flat angles C4'-P-C4' energy: -77.867
flat angles P-C4'-P energy: -51.297
tors. eta vs tors. theta energy: -110.350
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: 7
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -1212.582518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.582518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.737056 (E_RNA)
where:
Base-Base interactions energy: -868.590
where: short stacking energy: -359.241
Base-Backbone interact. energy: -0.108
local terms energy: -345.038331
where:
bonds (distance) C4'-P energy: -59.988
bonds (distance) P-C4' energy: -58.977
flat angles C4'-P-C4' energy: -68.492
flat angles P-C4'-P energy: -49.912
tors. eta vs tors. theta energy: -107.670
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -1220.695379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.695379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.710412 (E_RNA)
where:
Base-Base interactions energy: -854.935
where: short stacking energy: -364.473
Base-Backbone interact. energy: -0.599
local terms energy: -366.176241
where:
bonds (distance) C4'-P energy: -55.508
bonds (distance) P-C4' energy: -69.248
flat angles C4'-P-C4' energy: -78.616
flat angles P-C4'-P energy: -51.037
tors. eta vs tors. theta energy: -111.767
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: 5, replica: 4
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -1158.636989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.636989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.756991 (E_RNA)
where:
Base-Base interactions energy: -842.302
where: short stacking energy: -358.227
Base-Backbone interact. energy: -1.124
local terms energy: -316.330934
where:
bonds (distance) C4'-P energy: -49.050
bonds (distance) P-C4' energy: -50.051
flat angles C4'-P-C4' energy: -64.325
flat angles P-C4'-P energy: -48.028
tors. eta vs tors. theta energy: -104.877
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -1083.718312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.718312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.443247 (E_RNA)
where:
Base-Base interactions energy: -783.794
where: short stacking energy: -318.047
Base-Backbone interact. energy: -0.870
local terms energy: -300.780111
where:
bonds (distance) C4'-P energy: -54.097
bonds (distance) P-C4' energy: -53.674
flat angles C4'-P-C4' energy: -63.438
flat angles P-C4'-P energy: -36.395
tors. eta vs tors. theta energy: -93.177
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -1089.027551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.027551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.440598 (E_RNA)
where:
Base-Base interactions energy: -794.533
where: short stacking energy: -314.755
Base-Backbone interact. energy: -1.330
local terms energy: -294.578159
where:
bonds (distance) C4'-P energy: -40.035
bonds (distance) P-C4' energy: -59.957
flat angles C4'-P-C4' energy: -62.005
flat angles P-C4'-P energy: -38.983
tors. eta vs tors. theta energy: -93.598
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: 8
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -1049.030976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.030976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.469107 (E_RNA)
where:
Base-Base interactions energy: -776.490
where: short stacking energy: -320.698
Base-Backbone interact. energy: 1.063
local terms energy: -277.041172
where:
bonds (distance) C4'-P energy: -49.418
bonds (distance) P-C4' energy: -48.937
flat angles C4'-P-C4' energy: -56.575
flat angles P-C4'-P energy: -35.277
tors. eta vs tors. theta energy: -86.834
Dist. restrs. and SS energy: 3.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -1003.473119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.473119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.073349 (E_RNA)
where:
Base-Base interactions energy: -728.951
where: short stacking energy: -287.194
Base-Backbone interact. energy: 0.758
local terms energy: -276.879653
where:
bonds (distance) C4'-P energy: -57.829
bonds (distance) P-C4' energy: -47.595
flat angles C4'-P-C4' energy: -55.717
flat angles P-C4'-P energy: -31.505
tors. eta vs tors. theta energy: -84.234
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -983.084889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.084889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.762967 (E_RNA)
where:
Base-Base interactions energy: -739.338
where: short stacking energy: -289.593
Base-Backbone interact. energy: -1.156
local terms energy: -245.268799
where:
bonds (distance) C4'-P energy: -50.758
bonds (distance) P-C4' energy: -53.770
flat angles C4'-P-C4' energy: -40.980
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -79.268
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: 1, replica: 2
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1249.928484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.928484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.750711 (E_RNA)
where:
Base-Base interactions energy: -909.301
where: short stacking energy: -379.588
Base-Backbone interact. energy: -1.107
local terms energy: -343.342434
where:
bonds (distance) C4'-P energy: -56.311
bonds (distance) P-C4' energy: -59.061
flat angles C4'-P-C4' energy: -67.247
flat angles P-C4'-P energy: -48.697
tors. eta vs tors. theta energy: -112.027
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: 2, replica: 7
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -1238.637280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.637280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.233990 (E_RNA)
where:
Base-Base interactions energy: -880.484
where: short stacking energy: -358.407
Base-Backbone interact. energy: -0.732
local terms energy: -358.017665
where:
bonds (distance) C4'-P energy: -66.138
bonds (distance) P-C4' energy: -61.183
flat angles C4'-P-C4' energy: -74.996
flat angles P-C4'-P energy: -50.153
tors. eta vs tors. theta energy: -105.549
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -1217.971899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.971899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.514465 (E_RNA)
where:
Base-Base interactions energy: -863.625
where: short stacking energy: -357.617
Base-Backbone interact. energy: -0.315
local terms energy: -354.574410
where:
bonds (distance) C4'-P energy: -60.127
bonds (distance) P-C4' energy: -63.775
flat angles C4'-P-C4' energy: -72.750
flat angles P-C4'-P energy: -52.169
tors. eta vs tors. theta energy: -105.753
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: 3
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -1199.911147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.911147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.466098 (E_RNA)
where:
Base-Base interactions energy: -866.405
where: short stacking energy: -368.554
Base-Backbone interact. energy: 0.727
local terms energy: -334.788068
where:
bonds (distance) C4'-P energy: -54.468
bonds (distance) P-C4' energy: -44.200
flat angles C4'-P-C4' energy: -73.806
flat angles P-C4'-P energy: -50.288
tors. eta vs tors. theta energy: -112.026
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: 5, replica: 4
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -1179.922837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.922837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.882357 (E_RNA)
where:
Base-Base interactions energy: -838.432
where: short stacking energy: -359.528
Base-Backbone interact. energy: -0.543
local terms energy: -341.906739
where:
bonds (distance) C4'-P energy: -55.246
bonds (distance) P-C4' energy: -63.026
flat angles C4'-P-C4' energy: -72.302
flat angles P-C4'-P energy: -46.747
tors. eta vs tors. theta energy: -104.585
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: 6, replica: 1
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -1090.625186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.625186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.735774 (E_RNA)
where:
Base-Base interactions energy: -800.588
where: short stacking energy: -314.569
Base-Backbone interact. energy: 3.588
local terms energy: -294.735763
where:
bonds (distance) C4'-P energy: -55.789
bonds (distance) P-C4' energy: -48.684
flat angles C4'-P-C4' energy: -61.920
flat angles P-C4'-P energy: -40.105
tors. eta vs tors. theta energy: -88.238
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: 10
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -1084.474343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.474343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.695470 (E_RNA)
where:
Base-Base interactions energy: -800.646
where: short stacking energy: -335.338
Base-Backbone interact. energy: 1.762
local terms energy: -289.811701
where:
bonds (distance) C4'-P energy: -46.231
bonds (distance) P-C4' energy: -54.337
flat angles C4'-P-C4' energy: -58.610
flat angles P-C4'-P energy: -38.371
tors. eta vs tors. theta energy: -92.261
Dist. restrs. and SS energy: 4.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -1094.955125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.955125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.534385 (E_RNA)
where:
Base-Base interactions energy: -785.437
where: short stacking energy: -326.362
Base-Backbone interact. energy: -1.884
local terms energy: -311.213688
where:
bonds (distance) C4'-P energy: -56.645
bonds (distance) P-C4' energy: -53.973
flat angles C4'-P-C4' energy: -67.166
flat angles P-C4'-P energy: -47.511
tors. eta vs tors. theta energy: -85.919
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: 9, replica: 5
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -1057.046529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.046529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.372450 (E_RNA)
where:
Base-Base interactions energy: -769.624
where: short stacking energy: -322.382
Base-Backbone interact. energy: -1.760
local terms energy: -286.989270
where:
bonds (distance) C4'-P energy: -46.171
bonds (distance) P-C4' energy: -46.783
flat angles C4'-P-C4' energy: -65.882
flat angles P-C4'-P energy: -43.294
tors. eta vs tors. theta energy: -84.860
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -1010.202857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.202857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.309590 (E_RNA)
where:
Base-Base interactions energy: -746.440
where: short stacking energy: -315.946
Base-Backbone interact. energy: -1.263
local terms energy: -264.606741
where:
bonds (distance) C4'-P energy: -42.818
bonds (distance) P-C4' energy: -51.389
flat angles C4'-P-C4' energy: -55.162
flat angles P-C4'-P energy: -29.587
tors. eta vs tors. theta energy: -85.651
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -1242.125605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.125605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.427161 (E_RNA)
where:
Base-Base interactions energy: -888.202
where: short stacking energy: -396.304
Base-Backbone interact. energy: -0.599
local terms energy: -355.626125
where:
bonds (distance) C4'-P energy: -60.048
bonds (distance) P-C4' energy: -56.028
flat angles C4'-P-C4' energy: -74.443
flat angles P-C4'-P energy: -52.695
tors. eta vs tors. theta energy: -112.412
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -1210.113131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.113131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.867310 (E_RNA)
where:
Base-Base interactions energy: -878.203
where: short stacking energy: -368.290
Base-Backbone interact. energy: -0.711
local terms energy: -331.953478
where:
bonds (distance) C4'-P energy: -51.241
bonds (distance) P-C4' energy: -59.521
flat angles C4'-P-C4' energy: -69.527
flat angles P-C4'-P energy: -44.596
tors. eta vs tors. theta energy: -107.069
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -1216.470108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.470108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.299158 (E_RNA)
where:
Base-Base interactions energy: -865.759
where: short stacking energy: -363.097
Base-Backbone interact. energy: -0.338
local terms energy: -351.201931
where:
bonds (distance) C4'-P energy: -54.804
bonds (distance) P-C4' energy: -64.529
flat angles C4'-P-C4' energy: -67.117
flat angles P-C4'-P energy: -54.031
tors. eta vs tors. theta energy: -110.721
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -1193.975268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.975268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.561189 (E_RNA)
where:
Base-Base interactions energy: -847.514
where: short stacking energy: -376.566
Base-Backbone interact. energy: -0.040
local terms energy: -347.006856
where:
bonds (distance) C4'-P energy: -60.937
bonds (distance) P-C4' energy: -64.902
flat angles C4'-P-C4' energy: -72.190
flat angles P-C4'-P energy: -43.126
tors. eta vs tors. theta energy: -105.853
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -1170.479444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.479444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.406169 (E_RNA)
where:
Base-Base interactions energy: -842.528
where: short stacking energy: -340.363
Base-Backbone interact. energy: -0.647
local terms energy: -328.230940
where:
bonds (distance) C4'-P energy: -53.366
bonds (distance) P-C4' energy: -53.810
flat angles C4'-P-C4' energy: -70.365
flat angles P-C4'-P energy: -48.908
tors. eta vs tors. theta energy: -101.781
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: 6, replica: 1
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -1085.272754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.272754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.744321 (E_RNA)
where:
Base-Base interactions energy: -777.370
where: short stacking energy: -310.437
Base-Backbone interact. energy: -0.618
local terms energy: -311.756224
where:
bonds (distance) C4'-P energy: -51.522
bonds (distance) P-C4' energy: -58.732
flat angles C4'-P-C4' energy: -68.732
flat angles P-C4'-P energy: -45.906
tors. eta vs tors. theta energy: -86.864
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: 7, replica: 10
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -1064.947675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.947675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.883344 (E_RNA)
where:
Base-Base interactions energy: -792.021
where: short stacking energy: -310.511
Base-Backbone interact. energy: 0.306
local terms energy: -274.168751
where:
bonds (distance) C4'-P energy: -52.914
bonds (distance) P-C4' energy: -41.983
flat angles C4'-P-C4' energy: -57.483
flat angles P-C4'-P energy: -33.230
tors. eta vs tors. theta energy: -88.559
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: 8, replica: 8
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -1064.681524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.681524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.470622 (E_RNA)
where:
Base-Base interactions energy: -760.108
where: short stacking energy: -311.074
Base-Backbone interact. energy: -0.293
local terms energy: -309.069448
where:
bonds (distance) C4'-P energy: -55.956
bonds (distance) P-C4' energy: -55.160
flat angles C4'-P-C4' energy: -60.574
flat angles P-C4'-P energy: -46.288
tors. eta vs tors. theta energy: -91.090
Dist. restrs. and SS energy: 4.789 (S_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: 356
Temperature: 1.300000
Total energy: -1042.104888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.104888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.692340 (E_RNA)
where:
Base-Base interactions energy: -755.864
where: short stacking energy: -316.621
Base-Backbone interact. energy: -0.282
local terms energy: -288.545948
where:
bonds (distance) C4'-P energy: -42.275
bonds (distance) P-C4' energy: -53.646
flat angles C4'-P-C4' energy: -64.495
flat angles P-C4'-P energy: -41.703
tors. eta vs tors. theta energy: -86.427
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: 10, replica: 9
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -1007.539468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.539468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.648597 (E_RNA)
where:
Base-Base interactions energy: -760.072
where: short stacking energy: -297.696
Base-Backbone interact. energy: 3.478
local terms energy: -252.054363
where:
bonds (distance) C4'-P energy: -41.713
bonds (distance) P-C4' energy: -50.002
flat angles C4'-P-C4' energy: -48.737
flat angles P-C4'-P energy: -31.892
tors. eta vs tors. theta energy: -79.710
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: 1, replica: 2
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1247.611518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.611518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.856480 (E_RNA)
where:
Base-Base interactions energy: -901.322
where: short stacking energy: -376.511
Base-Backbone interact. energy: -0.798
local terms energy: -348.736407
where:
bonds (distance) C4'-P energy: -59.683
bonds (distance) P-C4' energy: -57.066
flat angles C4'-P-C4' energy: -75.453
flat angles P-C4'-P energy: -51.174
tors. eta vs tors. theta energy: -105.360
Dist. restrs. and SS energy: 3.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -1224.330951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.330951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.461781 (E_RNA)
where:
Base-Base interactions energy: -875.589
where: short stacking energy: -375.063
Base-Backbone interact. energy: -1.128
local terms energy: -347.744573
where:
bonds (distance) C4'-P energy: -63.252
bonds (distance) P-C4' energy: -54.264
flat angles C4'-P-C4' energy: -73.235
flat angles P-C4'-P energy: -54.380
tors. eta vs tors. theta energy: -102.613
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -1230.064320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.064320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.561941 (E_RNA)
where:
Base-Base interactions energy: -875.396
where: short stacking energy: -378.441
Base-Backbone interact. energy: -0.402
local terms energy: -355.763902
where:
bonds (distance) C4'-P energy: -58.970
bonds (distance) P-C4' energy: -64.976
flat angles C4'-P-C4' energy: -68.083
flat angles P-C4'-P energy: -52.521
tors. eta vs tors. theta energy: -111.213
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: 4, replica: 3
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -1195.087129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.087129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.000181 (E_RNA)
where:
Base-Base interactions energy: -855.819
where: short stacking energy: -349.709
Base-Backbone interact. energy: -0.447
local terms energy: -339.734740
where:
bonds (distance) C4'-P energy: -54.257
bonds (distance) P-C4' energy: -61.329
flat angles C4'-P-C4' energy: -67.743
flat angles P-C4'-P energy: -49.655
tors. eta vs tors. theta energy: -106.750
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: 5, replica: 4
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -1158.242291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.242291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.773656 (E_RNA)
where:
Base-Base interactions energy: -842.349
where: short stacking energy: -352.775
Base-Backbone interact. energy: -0.403
local terms energy: -316.021986
where:
bonds (distance) C4'-P energy: -53.154
bonds (distance) P-C4' energy: -58.897
flat angles C4'-P-C4' energy: -65.835
flat angles P-C4'-P energy: -39.979
tors. eta vs tors. theta energy: -98.157
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: 6, replica: 10
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -1115.411266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.411266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.280694 (E_RNA)
where:
Base-Base interactions energy: -797.332
where: short stacking energy: -325.893
Base-Backbone interact. energy: 2.158
local terms energy: -322.106194
where:
bonds (distance) C4'-P energy: -60.099
bonds (distance) P-C4' energy: -56.826
flat angles C4'-P-C4' energy: -59.577
flat angles P-C4'-P energy: -48.544
tors. eta vs tors. theta energy: -97.060
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: 7, replica: 1
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -1072.041573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.041573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.316642 (E_RNA)
where:
Base-Base interactions energy: -751.888
where: short stacking energy: -288.223
Base-Backbone interact. energy: -1.213
local terms energy: -320.214923
where:
bonds (distance) C4'-P energy: -60.007
bonds (distance) P-C4' energy: -58.550
flat angles C4'-P-C4' energy: -69.780
flat angles P-C4'-P energy: -48.897
tors. eta vs tors. theta energy: -82.981
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -1064.516906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.516906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.498410 (E_RNA)
where:
Base-Base interactions energy: -781.843
where: short stacking energy: -331.308
Base-Backbone interact. energy: -2.288
local terms energy: -286.367846
where:
bonds (distance) C4'-P energy: -45.133
bonds (distance) P-C4' energy: -48.251
flat angles C4'-P-C4' energy: -57.847
flat angles P-C4'-P energy: -38.805
tors. eta vs tors. theta energy: -96.333
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: 9, replica: 5
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -1052.670642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.670642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.678499 (E_RNA)
where:
Base-Base interactions energy: -766.758
where: short stacking energy: -310.467
Base-Backbone interact. energy: -0.754
local terms energy: -291.166187
where:
bonds (distance) C4'-P energy: -52.899
bonds (distance) P-C4' energy: -37.183
flat angles C4'-P-C4' energy: -69.382
flat angles P-C4'-P energy: -40.819
tors. eta vs tors. theta energy: -90.883
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -1030.443958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.443958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.212317 (E_RNA)
where:
Base-Base interactions energy: -749.966
where: short stacking energy: -303.583
Base-Backbone interact. energy: -1.458
local terms energy: -280.788589
where:
bonds (distance) C4'-P energy: -49.154
bonds (distance) P-C4' energy: -46.937
flat angles C4'-P-C4' energy: -50.356
flat angles P-C4'-P energy: -42.274
tors. eta vs tors. theta energy: -92.067
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: 1, replica: 2
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1267.304946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.304946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.799170 (E_RNA)
where:
Base-Base interactions energy: -902.760
where: short stacking energy: -382.604
Base-Backbone interact. energy: -0.182
local terms energy: -364.857131
where:
bonds (distance) C4'-P energy: -52.393
bonds (distance) P-C4' energy: -72.759
flat angles C4'-P-C4' energy: -76.257
flat angles P-C4'-P energy: -53.323
tors. eta vs tors. theta energy: -110.126
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: 2, replica: 7
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -1213.097306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.097306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.521147 (E_RNA)
where:
Base-Base interactions energy: -870.602
where: short stacking energy: -363.554
Base-Backbone interact. energy: -0.593
local terms energy: -342.325347
where:
bonds (distance) C4'-P energy: -58.378
bonds (distance) P-C4' energy: -62.538
flat angles C4'-P-C4' energy: -70.014
flat angles P-C4'-P energy: -50.946
tors. eta vs tors. theta energy: -100.450
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: 6
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -1228.976349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.976349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.040519 (E_RNA)
where:
Base-Base interactions energy: -879.318
where: short stacking energy: -373.097
Base-Backbone interact. energy: -0.323
local terms energy: -350.399766
where:
bonds (distance) C4'-P energy: -61.850
bonds (distance) P-C4' energy: -60.789
flat angles C4'-P-C4' energy: -71.032
flat angles P-C4'-P energy: -44.597
tors. eta vs tors. theta energy: -112.130
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: 4, replica: 3
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -1194.740525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.740525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.334210 (E_RNA)
where:
Base-Base interactions energy: -849.915
where: short stacking energy: -358.017
Base-Backbone interact. energy: -0.504
local terms energy: -344.915749
where:
bonds (distance) C4'-P energy: -60.275
bonds (distance) P-C4' energy: -57.768
flat angles C4'-P-C4' energy: -73.922
flat angles P-C4'-P energy: -50.315
tors. eta vs tors. theta energy: -102.636
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: 10
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -1127.522495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.522495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.828544 (E_RNA)
where:
Base-Base interactions energy: -788.812
where: short stacking energy: -314.978
Base-Backbone interact. energy: -2.552
local terms energy: -337.464524
where:
bonds (distance) C4'-P energy: -56.308
bonds (distance) P-C4' energy: -65.348
flat angles C4'-P-C4' energy: -69.717
flat angles P-C4'-P energy: -55.227
tors. eta vs tors. theta energy: -90.864
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -1152.716959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.716959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.918197 (E_RNA)
where:
Base-Base interactions energy: -834.680
where: short stacking energy: -341.972
Base-Backbone interact. energy: -3.940
local terms energy: -315.298420
where:
bonds (distance) C4'-P energy: -48.759
bonds (distance) P-C4' energy: -58.293
flat angles C4'-P-C4' energy: -63.024
flat angles P-C4'-P energy: -46.178
tors. eta vs tors. theta energy: -99.044
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: 7, replica: 1
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -1080.444550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.444550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.565249 (E_RNA)
where:
Base-Base interactions energy: -790.051
where: short stacking energy: -316.488
Base-Backbone interact. energy: 0.435
local terms energy: -291.949746
where:
bonds (distance) C4'-P energy: -49.570
bonds (distance) P-C4' energy: -54.132
flat angles C4'-P-C4' energy: -66.340
flat angles P-C4'-P energy: -37.399
tors. eta vs tors. theta energy: -84.509
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -1073.978570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.978570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.411227 (E_RNA)
where:
Base-Base interactions energy: -777.516
where: short stacking energy: -315.247
Base-Backbone interact. energy: -0.819
local terms energy: -299.076321
where:
bonds (distance) C4'-P energy: -54.872
bonds (distance) P-C4' energy: -52.345
flat angles C4'-P-C4' energy: -64.987
flat angles P-C4'-P energy: -43.449
tors. eta vs tors. theta energy: -83.424
Dist. restrs. and SS energy: 3.433 (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: 9
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -1042.908940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.908940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.347516 (E_RNA)
where:
Base-Base interactions energy: -744.616
where: short stacking energy: -299.005
Base-Backbone interact. energy: -0.885
local terms energy: -298.845978
where:
bonds (distance) C4'-P energy: -54.925
bonds (distance) P-C4' energy: -56.978
flat angles C4'-P-C4' energy: -64.586
flat angles P-C4'-P energy: -36.740
tors. eta vs tors. theta energy: -85.616
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: 5
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -1013.492191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.492191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.655745 (E_RNA)
where:
Base-Base interactions energy: -728.603
where: short stacking energy: -300.822
Base-Backbone interact. energy: 2.477
local terms energy: -289.529708
where:
bonds (distance) C4'-P energy: -57.981
bonds (distance) P-C4' energy: -51.033
flat angles C4'-P-C4' energy: -56.466
flat angles P-C4'-P energy: -40.532
tors. eta vs tors. theta energy: -83.517
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1259.692743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.692743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.931217 (E_RNA)
where:
Base-Base interactions energy: -914.949
where: short stacking energy: -392.484
Base-Backbone interact. energy: -0.049
local terms energy: -344.933320
where:
bonds (distance) C4'-P energy: -51.599
bonds (distance) P-C4' energy: -63.091
flat angles C4'-P-C4' energy: -67.167
flat angles P-C4'-P energy: -50.916
tors. eta vs tors. theta energy: -112.160
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: 359
Temperature: 0.950000
Total energy: -1252.890345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.890345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.414043 (E_RNA)
where:
Base-Base interactions energy: -895.604
where: short stacking energy: -373.932
Base-Backbone interact. energy: -0.480
local terms energy: -357.329819
where:
bonds (distance) C4'-P energy: -52.845
bonds (distance) P-C4' energy: -64.302
flat angles C4'-P-C4' energy: -71.846
flat angles P-C4'-P energy: -54.427
tors. eta vs tors. theta energy: -113.910
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: 359
Temperature: 1.000000
Total energy: -1203.533255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.533255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.337364 (E_RNA)
where:
Base-Base interactions energy: -877.577
where: short stacking energy: -370.532
Base-Backbone interact. energy: -1.478
local terms energy: -325.282117
where:
bonds (distance) C4'-P energy: -50.348
bonds (distance) P-C4' energy: -52.102
flat angles C4'-P-C4' energy: -68.162
flat angles P-C4'-P energy: -48.609
tors. eta vs tors. theta energy: -106.061
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -1191.968399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.968399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.149180 (E_RNA)
where:
Base-Base interactions energy: -865.415
where: short stacking energy: -363.369
Base-Backbone interact. energy: -0.491
local terms energy: -327.243512
where:
bonds (distance) C4'-P energy: -57.077
bonds (distance) P-C4' energy: -52.059
flat angles C4'-P-C4' energy: -67.668
flat angles P-C4'-P energy: -38.388
tors. eta vs tors. theta energy: -112.052
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: 5, replica: 10
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -1145.577916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.577916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.846235 (E_RNA)
where:
Base-Base interactions energy: -829.466
where: short stacking energy: -351.910
Base-Backbone interact. energy: -3.243
local terms energy: -316.136685
where:
bonds (distance) C4'-P energy: -51.075
bonds (distance) P-C4' energy: -51.840
flat angles C4'-P-C4' energy: -66.669
flat angles P-C4'-P energy: -48.317
tors. eta vs tors. theta energy: -98.235
Dist. restrs. and SS energy: 3.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -1149.290960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.290960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.517367 (E_RNA)
where:
Base-Base interactions energy: -851.227
where: short stacking energy: -351.463
Base-Backbone interact. energy: -0.608
local terms energy: -298.682446
where:
bonds (distance) C4'-P energy: -41.852
bonds (distance) P-C4' energy: -53.965
flat angles C4'-P-C4' energy: -64.501
flat angles P-C4'-P energy: -38.673
tors. eta vs tors. theta energy: -99.691
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -1068.736809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.736809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.869261 (E_RNA)
where:
Base-Base interactions energy: -767.016
where: short stacking energy: -311.582
Base-Backbone interact. energy: -0.862
local terms energy: -301.991107
where:
bonds (distance) C4'-P energy: -52.554
bonds (distance) P-C4' energy: -60.079
flat angles C4'-P-C4' energy: -57.374
flat angles P-C4'-P energy: -45.643
tors. eta vs tors. theta energy: -86.341
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: 8, replica: 9
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -1039.977176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.977176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.819846 (E_RNA)
where:
Base-Base interactions energy: -771.675
where: short stacking energy: -315.268
Base-Backbone interact. energy: -1.491
local terms energy: -275.653735
where:
bonds (distance) C4'-P energy: -46.369
bonds (distance) P-C4' energy: -37.300
flat angles C4'-P-C4' energy: -67.060
flat angles P-C4'-P energy: -38.271
tors. eta vs tors. theta energy: -86.654
Dist. restrs. and SS energy: 8.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -1045.718723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.718723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.702473 (E_RNA)
where:
Base-Base interactions energy: -762.842
where: short stacking energy: -310.234
Base-Backbone interact. energy: 2.107
local terms energy: -286.967252
where:
bonds (distance) C4'-P energy: -49.788
bonds (distance) P-C4' energy: -49.544
flat angles C4'-P-C4' energy: -63.160
flat angles P-C4'-P energy: -36.151
tors. eta vs tors. theta energy: -88.324
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: 10, replica: 5
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -1038.518193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.518193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.825323 (E_RNA)
where:
Base-Base interactions energy: -776.189
where: short stacking energy: -319.336
Base-Backbone interact. energy: 1.028
local terms energy: -264.665056
where:
bonds (distance) C4'-P energy: -39.296
bonds (distance) P-C4' energy: -40.690
flat angles C4'-P-C4' energy: -57.818
flat angles P-C4'-P energy: -44.997
tors. eta vs tors. theta energy: -81.864
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1264.189083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.189083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.197451 (E_RNA)
where:
Base-Base interactions energy: -896.487
where: short stacking energy: -394.728
Base-Backbone interact. energy: -0.634
local terms energy: -368.076537
where:
bonds (distance) C4'-P energy: -68.788
bonds (distance) P-C4' energy: -60.051
flat angles C4'-P-C4' energy: -77.918
flat angles P-C4'-P energy: -47.287
tors. eta vs tors. theta energy: -114.032
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: 2, replica: 2
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -1256.238003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.238003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.378229 (E_RNA)
where:
Base-Base interactions energy: -892.774
where: short stacking energy: -376.475
Base-Backbone interact. energy: -1.320
local terms energy: -362.284868
where:
bonds (distance) C4'-P energy: -59.264
bonds (distance) P-C4' energy: -62.428
flat angles C4'-P-C4' energy: -76.626
flat angles P-C4'-P energy: -47.562
tors. eta vs tors. theta energy: -116.405
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -1228.555309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.555309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.311993 (E_RNA)
where:
Base-Base interactions energy: -875.635
where: short stacking energy: -371.526
Base-Backbone interact. energy: -0.676
local terms energy: -353.000379
where:
bonds (distance) C4'-P energy: -57.159
bonds (distance) P-C4' energy: -60.737
flat angles C4'-P-C4' energy: -67.335
flat angles P-C4'-P energy: -54.744
tors. eta vs tors. theta energy: -113.026
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: 4, replica: 7
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -1194.292011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.292011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.975673 (E_RNA)
where:
Base-Base interactions energy: -870.735
where: short stacking energy: -356.847
Base-Backbone interact. energy: -0.653
local terms energy: -323.587547
where:
bonds (distance) C4'-P energy: -51.049
bonds (distance) P-C4' energy: -47.529
flat angles C4'-P-C4' energy: -71.026
flat angles P-C4'-P energy: -50.966
tors. eta vs tors. theta energy: -103.018
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: 4
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -1160.129015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.129015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.749221 (E_RNA)
where:
Base-Base interactions energy: -849.758
where: short stacking energy: -340.140
Base-Backbone interact. energy: -0.167
local terms energy: -310.824161
where:
bonds (distance) C4'-P energy: -59.004
bonds (distance) P-C4' energy: -46.406
flat angles C4'-P-C4' energy: -64.669
flat angles P-C4'-P energy: -50.996
tors. eta vs tors. theta energy: -89.748
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: 10
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -1119.748374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.748374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.427921 (E_RNA)
where:
Base-Base interactions energy: -819.213
where: short stacking energy: -335.828
Base-Backbone interact. energy: 1.165
local terms energy: -303.379734
where:
bonds (distance) C4'-P energy: -63.424
bonds (distance) P-C4' energy: -46.581
flat angles C4'-P-C4' energy: -61.795
flat angles P-C4'-P energy: -39.072
tors. eta vs tors. theta energy: -92.507
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -1082.838967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.838967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.985436 (E_RNA)
where:
Base-Base interactions energy: -794.188
where: short stacking energy: -307.462
Base-Backbone interact. energy: -2.204
local terms energy: -288.593983
where:
bonds (distance) C4'-P energy: -44.969
bonds (distance) P-C4' energy: -57.821
flat angles C4'-P-C4' energy: -50.459
flat angles P-C4'-P energy: -52.566
tors. eta vs tors. theta energy: -82.779
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -1048.999352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.999352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.862472 (E_RNA)
where:
Base-Base interactions energy: -770.210
where: short stacking energy: -326.744
Base-Backbone interact. energy: 3.608
local terms energy: -283.260671
where:
bonds (distance) C4'-P energy: -41.012
bonds (distance) P-C4' energy: -52.676
flat angles C4'-P-C4' energy: -69.358
flat angles P-C4'-P energy: -28.551
tors. eta vs tors. theta energy: -91.664
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -1035.561156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.561156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.207059 (E_RNA)
where:
Base-Base interactions energy: -764.151
where: short stacking energy: -312.188
Base-Backbone interact. energy: 3.303
local terms energy: -275.358953
where:
bonds (distance) C4'-P energy: -50.424
bonds (distance) P-C4' energy: -37.007
flat angles C4'-P-C4' energy: -67.193
flat angles P-C4'-P energy: -38.566
tors. eta vs tors. theta energy: -82.169
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: 10, replica: 5
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -1002.004091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.004091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.759902 (E_RNA)
where:
Base-Base interactions energy: -731.625
where: short stacking energy: -295.178
Base-Backbone interact. energy: -0.496
local terms energy: -270.638886
where:
bonds (distance) C4'-P energy: -39.273
bonds (distance) P-C4' energy: -45.796
flat angles C4'-P-C4' energy: -60.182
flat angles P-C4'-P energy: -35.584
tors. eta vs tors. theta energy: -89.805
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: 6
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1253.711321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.711321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.777026 (E_RNA)
where:
Base-Base interactions energy: -893.807
where: short stacking energy: -372.294
Base-Backbone interact. energy: 0.121
local terms energy: -361.091372
where:
bonds (distance) C4'-P energy: -63.965
bonds (distance) P-C4' energy: -57.885
flat angles C4'-P-C4' energy: -76.860
flat angles P-C4'-P energy: -55.833
tors. eta vs tors. theta energy: -106.548
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -1240.994745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.994745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.672190 (E_RNA)
where:
Base-Base interactions energy: -885.524
where: short stacking energy: -382.771
Base-Backbone interact. energy: -0.244
local terms energy: -355.904234
where:
bonds (distance) C4'-P energy: -58.562
bonds (distance) P-C4' energy: -57.179
flat angles C4'-P-C4' energy: -79.069
flat angles P-C4'-P energy: -47.354
tors. eta vs tors. theta energy: -113.742
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -1221.532929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.532929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.933257 (E_RNA)
where:
Base-Base interactions energy: -881.986
where: short stacking energy: -353.701
Base-Backbone interact. energy: -0.066
local terms energy: -339.881090
where:
bonds (distance) C4'-P energy: -55.795
bonds (distance) P-C4' energy: -58.630
flat angles C4'-P-C4' energy: -64.553
flat angles P-C4'-P energy: -54.582
tors. eta vs tors. theta energy: -106.320
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: 7
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -1167.842545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.842545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.311900 (E_RNA)
where:
Base-Base interactions energy: -856.176
where: short stacking energy: -347.061
Base-Backbone interact. energy: -0.456
local terms energy: -311.679451
where:
bonds (distance) C4'-P energy: -53.432
bonds (distance) P-C4' energy: -52.046
flat angles C4'-P-C4' energy: -66.063
flat angles P-C4'-P energy: -44.569
tors. eta vs tors. theta energy: -95.570
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -1167.026055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.026055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.549031 (E_RNA)
where:
Base-Base interactions energy: -838.447
where: short stacking energy: -349.340
Base-Backbone interact. energy: -0.215
local terms energy: -328.886878
where:
bonds (distance) C4'-P energy: -50.175
bonds (distance) P-C4' energy: -56.861
flat angles C4'-P-C4' energy: -77.459
flat angles P-C4'-P energy: -41.426
tors. eta vs tors. theta energy: -102.965
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: 10
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -1121.362739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.362739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.710034 (E_RNA)
where:
Base-Base interactions energy: -807.274
where: short stacking energy: -341.441
Base-Backbone interact. energy: -0.819
local terms energy: -314.616796
where:
bonds (distance) C4'-P energy: -57.975
bonds (distance) P-C4' energy: -41.606
flat angles C4'-P-C4' energy: -69.641
flat angles P-C4'-P energy: -49.999
tors. eta vs tors. theta energy: -95.396
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -1067.390129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.390129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.127851 (E_RNA)
where:
Base-Base interactions energy: -771.226
where: short stacking energy: -311.695
Base-Backbone interact. energy: -2.207
local terms energy: -296.694709
where:
bonds (distance) C4'-P energy: -48.243
bonds (distance) P-C4' energy: -56.184
flat angles C4'-P-C4' energy: -56.925
flat angles P-C4'-P energy: -46.447
tors. eta vs tors. theta energy: -88.895
Dist. restrs. and SS energy: 2.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -1042.511840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.511840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.592021 (E_RNA)
where:
Base-Base interactions energy: -760.228
where: short stacking energy: -311.418
Base-Backbone interact. energy: -1.468
local terms energy: -287.895989
where:
bonds (distance) C4'-P energy: -59.444
bonds (distance) P-C4' energy: -48.090
flat angles C4'-P-C4' energy: -54.892
flat angles P-C4'-P energy: -36.396
tors. eta vs tors. theta energy: -89.074
Dist. restrs. and SS energy: 7.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -1023.520771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.520771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.442806 (E_RNA)
where:
Base-Base interactions energy: -730.255
where: short stacking energy: -285.844
Base-Backbone interact. energy: 1.160
local terms energy: -296.347812
where:
bonds (distance) C4'-P energy: -50.759
bonds (distance) P-C4' energy: -63.068
flat angles C4'-P-C4' energy: -58.725
flat angles P-C4'-P energy: -40.109
tors. eta vs tors. theta energy: -83.687
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -1008.270561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.270561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.122020 (E_RNA)
where:
Base-Base interactions energy: -727.139
where: short stacking energy: -303.085
Base-Backbone interact. energy: -0.272
local terms energy: -283.711494
where:
bonds (distance) C4'-P energy: -49.924
bonds (distance) P-C4' energy: -50.178
flat angles C4'-P-C4' energy: -61.718
flat angles P-C4'-P energy: -38.584
tors. eta vs tors. theta energy: -83.307
Dist. restrs. and SS energy: 2.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1251.541186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.541186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.414013 (E_RNA)
where:
Base-Base interactions energy: -886.012
where: short stacking energy: -376.297
Base-Backbone interact. energy: -1.220
local terms energy: -365.181459
where:
bonds (distance) C4'-P energy: -60.441
bonds (distance) P-C4' energy: -64.438
flat angles C4'-P-C4' energy: -73.228
flat angles P-C4'-P energy: -57.304
tors. eta vs tors. theta energy: -109.771
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1226.850698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.850698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.429942 (E_RNA)
where:
Base-Base interactions energy: -879.288
where: short stacking energy: -372.730
Base-Backbone interact. energy: -0.977
local terms energy: -347.165536
where:
bonds (distance) C4'-P energy: -60.254
bonds (distance) P-C4' energy: -51.797
flat angles C4'-P-C4' energy: -74.372
flat angles P-C4'-P energy: -46.744
tors. eta vs tors. theta energy: -113.998
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -1217.511142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.511142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.943589 (E_RNA)
where:
Base-Base interactions energy: -871.131
where: short stacking energy: -359.239
Base-Backbone interact. energy: -0.166
local terms energy: -346.646667
where:
bonds (distance) C4'-P energy: -59.104
bonds (distance) P-C4' energy: -54.673
flat angles C4'-P-C4' energy: -70.952
flat angles P-C4'-P energy: -54.056
tors. eta vs tors. theta energy: -107.863
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -1193.736308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.736308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.550702 (E_RNA)
where:
Base-Base interactions energy: -857.891
where: short stacking energy: -373.761
Base-Backbone interact. energy: -1.493
local terms energy: -335.165989
where:
bonds (distance) C4'-P energy: -58.278
bonds (distance) P-C4' energy: -55.646
flat angles C4'-P-C4' energy: -70.499
flat angles P-C4'-P energy: -43.514
tors. eta vs tors. theta energy: -107.230
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: 5, replica: 4
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -1159.016015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.016015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.220607 (E_RNA)
where:
Base-Base interactions energy: -837.127
where: short stacking energy: -361.686
Base-Backbone interact. energy: -0.344
local terms energy: -322.749882
where:
bonds (distance) C4'-P energy: -46.109
bonds (distance) P-C4' energy: -60.202
flat angles C4'-P-C4' energy: -73.773
flat angles P-C4'-P energy: -42.182
tors. eta vs tors. theta energy: -100.483
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -1131.753896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.753896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.403852 (E_RNA)
where:
Base-Base interactions energy: -829.307
where: short stacking energy: -345.762
Base-Backbone interact. energy: -1.601
local terms energy: -302.495674
where:
bonds (distance) C4'-P energy: -54.552
bonds (distance) P-C4' energy: -43.988
flat angles C4'-P-C4' energy: -64.903
flat angles P-C4'-P energy: -43.403
tors. eta vs tors. theta energy: -95.649
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -1074.000341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.000341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.657252 (E_RNA)
where:
Base-Base interactions energy: -797.408
where: short stacking energy: -337.474
Base-Backbone interact. energy: 2.399
local terms energy: -280.648832
where:
bonds (distance) C4'-P energy: -36.943
bonds (distance) P-C4' energy: -44.319
flat angles C4'-P-C4' energy: -67.300
flat angles P-C4'-P energy: -41.243
tors. eta vs tors. theta energy: -90.844
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: 8
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -1065.985992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.985992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.477881 (E_RNA)
where:
Base-Base interactions energy: -768.984
where: short stacking energy: -312.541
Base-Backbone interact. energy: -0.510
local terms energy: -302.983467
where:
bonds (distance) C4'-P energy: -49.220
bonds (distance) P-C4' energy: -55.293
flat angles C4'-P-C4' energy: -65.474
flat angles P-C4'-P energy: -46.243
tors. eta vs tors. theta energy: -86.753
Dist. restrs. and SS energy: 6.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -1011.384988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.384988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.099609 (E_RNA)
where:
Base-Base interactions energy: -718.635
where: short stacking energy: -301.889
Base-Backbone interact. energy: -1.429
local terms energy: -298.035030
where:
bonds (distance) C4'-P energy: -48.879
bonds (distance) P-C4' energy: -58.338
flat angles C4'-P-C4' energy: -63.124
flat angles P-C4'-P energy: -41.044
tors. eta vs tors. theta energy: -86.650
Dist. restrs. and SS energy: 6.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -995.753191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.753191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.627163 (E_RNA)
where:
Base-Base interactions energy: -723.577
where: short stacking energy: -307.167
Base-Backbone interact. energy: 4.685
local terms energy: -281.735187
where:
bonds (distance) C4'-P energy: -40.876
bonds (distance) P-C4' energy: -47.751
flat angles C4'-P-C4' energy: -55.874
flat angles P-C4'-P energy: -42.524
tors. eta vs tors. theta energy: -94.710
Dist. restrs. and SS energy: 4.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1238.503166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.503166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.051484 (E_RNA)
where:
Base-Base interactions energy: -888.635
where: short stacking energy: -386.750
Base-Backbone interact. energy: -1.119
local terms energy: -349.297830
where:
bonds (distance) C4'-P energy: -58.277
bonds (distance) P-C4' energy: -54.628
flat angles C4'-P-C4' energy: -74.141
flat angles P-C4'-P energy: -54.118
tors. eta vs tors. theta energy: -108.133
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -1229.937203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.937203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.800262 (E_RNA)
where:
Base-Base interactions energy: -895.536
where: short stacking energy: -393.209
Base-Backbone interact. energy: -1.290
local terms energy: -333.974371
where:
bonds (distance) C4'-P energy: -53.593
bonds (distance) P-C4' energy: -62.497
flat angles C4'-P-C4' energy: -67.533
flat angles P-C4'-P energy: -45.137
tors. eta vs tors. theta energy: -105.215
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: 3, replica: 6
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -1218.664315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.664315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.264320 (E_RNA)
where:
Base-Base interactions energy: -885.875
where: short stacking energy: -380.967
Base-Backbone interact. energy: 0.774
local terms energy: -334.163360
where:
bonds (distance) C4'-P energy: -39.338
bonds (distance) P-C4' energy: -53.727
flat angles C4'-P-C4' energy: -67.014
flat angles P-C4'-P energy: -55.490
tors. eta vs tors. theta energy: -118.595
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: 7
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -1206.291150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.291150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.886247 (E_RNA)
where:
Base-Base interactions energy: -864.619
where: short stacking energy: -357.099
Base-Backbone interact. energy: -0.836
local terms energy: -341.431462
where:
bonds (distance) C4'-P energy: -61.050
bonds (distance) P-C4' energy: -51.805
flat angles C4'-P-C4' energy: -71.518
flat angles P-C4'-P energy: -50.280
tors. eta vs tors. theta energy: -106.777
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: 5, replica: 4
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -1187.202390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.202390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.833787 (E_RNA)
where:
Base-Base interactions energy: -861.658
where: short stacking energy: -367.899
Base-Backbone interact. energy: -1.767
local terms energy: -324.408842
where:
bonds (distance) C4'-P energy: -47.111
bonds (distance) P-C4' energy: -51.578
flat angles C4'-P-C4' energy: -74.154
flat angles P-C4'-P energy: -47.358
tors. eta vs tors. theta energy: -104.208
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: 6, replica: 10
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -1102.283894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.283894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.953457 (E_RNA)
where:
Base-Base interactions energy: -820.205
where: short stacking energy: -324.883
Base-Backbone interact. energy: -1.223
local terms energy: -283.525503
where:
bonds (distance) C4'-P energy: -51.625
bonds (distance) P-C4' energy: -38.818
flat angles C4'-P-C4' energy: -60.162
flat angles P-C4'-P energy: -45.444
tors. eta vs tors. theta energy: -87.476
Dist. restrs. and SS energy: 2.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -1076.328546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.328546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.751661 (E_RNA)
where:
Base-Base interactions energy: -775.874
where: short stacking energy: -324.220
Base-Backbone interact. energy: -0.831
local terms energy: -301.046527
where:
bonds (distance) C4'-P energy: -57.624
bonds (distance) P-C4' energy: -62.870
flat angles C4'-P-C4' energy: -62.312
flat angles P-C4'-P energy: -28.852
tors. eta vs tors. theta energy: -89.389
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: 8, replica: 8
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -1049.781217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.781217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.113722 (E_RNA)
where:
Base-Base interactions energy: -750.917
where: short stacking energy: -302.801
Base-Backbone interact. energy: 1.609
local terms energy: -303.806290
where:
bonds (distance) C4'-P energy: -56.478
bonds (distance) P-C4' energy: -57.575
flat angles C4'-P-C4' energy: -58.804
flat angles P-C4'-P energy: -46.397
tors. eta vs tors. theta energy: -84.552
Dist. restrs. and SS energy: 3.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -1008.437324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.437324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.868876 (E_RNA)
where:
Base-Base interactions energy: -725.182
where: short stacking energy: -307.560
Base-Backbone interact. energy: 3.818
local terms energy: -294.504923
where:
bonds (distance) C4'-P energy: -54.511
bonds (distance) P-C4' energy: -51.313
flat angles C4'-P-C4' energy: -60.667
flat angles P-C4'-P energy: -37.454
tors. eta vs tors. theta energy: -90.559
Dist. restrs. and SS energy: 7.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -1006.636041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.636041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.450747 (E_RNA)
where:
Base-Base interactions energy: -731.782
where: short stacking energy: -311.728
Base-Backbone interact. energy: 1.082
local terms energy: -282.751243
where:
bonds (distance) C4'-P energy: -52.188
bonds (distance) P-C4' energy: -43.804
flat angles C4'-P-C4' energy: -60.123
flat angles P-C4'-P energy: -38.901
tors. eta vs tors. theta energy: -87.735
Dist. restrs. and SS energy: 6.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1249.015221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.015221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.313824 (E_RNA)
where:
Base-Base interactions energy: -895.204
where: short stacking energy: -383.384
Base-Backbone interact. energy: -0.890
local terms energy: -353.219925
where:
bonds (distance) C4'-P energy: -67.693
bonds (distance) P-C4' energy: -61.674
flat angles C4'-P-C4' energy: -66.798
flat angles P-C4'-P energy: -45.244
tors. eta vs tors. theta energy: -111.812
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -1222.973784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.973784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.431778 (E_RNA)
where:
Base-Base interactions energy: -873.344
where: short stacking energy: -372.031
Base-Backbone interact. energy: -1.432
local terms energy: -348.655678
where:
bonds (distance) C4'-P energy: -62.218
bonds (distance) P-C4' energy: -61.067
flat angles C4'-P-C4' energy: -69.202
flat angles P-C4'-P energy: -50.123
tors. eta vs tors. theta energy: -106.045
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -1198.586114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.586114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.598018 (E_RNA)
where:
Base-Base interactions energy: -846.092
where: short stacking energy: -349.166
Base-Backbone interact. energy: 0.802
local terms energy: -354.308212
where:
bonds (distance) C4'-P energy: -63.256
bonds (distance) P-C4' energy: -63.501
flat angles C4'-P-C4' energy: -73.683
flat angles P-C4'-P energy: -47.830
tors. eta vs tors. theta energy: -106.039
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -1196.986486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.986486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.819528 (E_RNA)
where:
Base-Base interactions energy: -847.197
where: short stacking energy: -363.324
Base-Backbone interact. energy: -0.879
local terms energy: -349.743303
where:
bonds (distance) C4'-P energy: -66.327
bonds (distance) P-C4' energy: -57.563
flat angles C4'-P-C4' energy: -64.926
flat angles P-C4'-P energy: -53.032
tors. eta vs tors. theta energy: -107.895
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: 5, replica: 4
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -1168.829623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.829623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.709861 (E_RNA)
where:
Base-Base interactions energy: -853.840
where: short stacking energy: -358.329
Base-Backbone interact. energy: -0.761
local terms energy: -315.109542
where:
bonds (distance) C4'-P energy: -41.503
bonds (distance) P-C4' energy: -57.162
flat angles C4'-P-C4' energy: -70.705
flat angles P-C4'-P energy: -43.216
tors. eta vs tors. theta energy: -102.523
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: 10
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -1108.630775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.630775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.855515 (E_RNA)
where:
Base-Base interactions energy: -801.748
where: short stacking energy: -329.418
Base-Backbone interact. energy: -0.530
local terms energy: -307.577131
where:
bonds (distance) C4'-P energy: -44.279
bonds (distance) P-C4' energy: -56.931
flat angles C4'-P-C4' energy: -62.256
flat angles P-C4'-P energy: -51.215
tors. eta vs tors. theta energy: -92.895
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -1068.912981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.912981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.738425 (E_RNA)
where:
Base-Base interactions energy: -752.350
where: short stacking energy: -321.544
Base-Backbone interact. energy: -1.533
local terms energy: -315.855330
where:
bonds (distance) C4'-P energy: -60.741
bonds (distance) P-C4' energy: -66.208
flat angles C4'-P-C4' energy: -64.253
flat angles P-C4'-P energy: -35.818
tors. eta vs tors. theta energy: -88.835
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: 8, replica: 8
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -1051.257217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.257217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.211442 (E_RNA)
where:
Base-Base interactions energy: -781.038
where: short stacking energy: -317.798
Base-Backbone interact. energy: -0.262
local terms energy: -274.911432
where:
bonds (distance) C4'-P energy: -36.187
bonds (distance) P-C4' energy: -44.963
flat angles C4'-P-C4' energy: -63.920
flat angles P-C4'-P energy: -44.442
tors. eta vs tors. theta energy: -85.400
Dist. restrs. and SS energy: 4.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -1018.162241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.162241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.804997 (E_RNA)
where:
Base-Base interactions energy: -744.782
where: short stacking energy: -309.007
Base-Backbone interact. energy: -1.124
local terms energy: -273.898620
where:
bonds (distance) C4'-P energy: -40.531
bonds (distance) P-C4' energy: -54.407
flat angles C4'-P-C4' energy: -57.289
flat angles P-C4'-P energy: -35.631
tors. eta vs tors. theta energy: -86.041
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: 5
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -1013.067793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.067793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.605018 (E_RNA)
where:
Base-Base interactions energy: -718.314
where: short stacking energy: -287.223
Base-Backbone interact. energy: -1.484
local terms energy: -299.806253
where:
bonds (distance) C4'-P energy: -56.666
bonds (distance) P-C4' energy: -51.539
flat angles C4'-P-C4' energy: -60.926
flat angles P-C4'-P energy: -43.959
tors. eta vs tors. theta energy: -86.716
Dist. restrs. and SS energy: 6.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1249.479230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.479230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.028770 (E_RNA)
where:
Base-Base interactions energy: -907.290
where: short stacking energy: -381.874
Base-Backbone interact. energy: -0.564
local terms energy: -342.175301
where:
bonds (distance) C4'-P energy: -53.844
bonds (distance) P-C4' energy: -56.221
flat angles C4'-P-C4' energy: -71.177
flat angles P-C4'-P energy: -49.860
tors. eta vs tors. theta energy: -111.073
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -1229.477924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.477924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.097154 (E_RNA)
where:
Base-Base interactions energy: -881.547
where: short stacking energy: -371.335
Base-Backbone interact. energy: -0.853
local terms energy: -347.696861
where:
bonds (distance) C4'-P energy: -56.358
bonds (distance) P-C4' energy: -69.861
flat angles C4'-P-C4' energy: -75.050
flat angles P-C4'-P energy: -41.608
tors. eta vs tors. theta energy: -104.820
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: 7
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -1194.190444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.190444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.508679 (E_RNA)
where:
Base-Base interactions energy: -850.249
where: short stacking energy: -356.545
Base-Backbone interact. energy: -0.216
local terms energy: -344.044088
where:
bonds (distance) C4'-P energy: -59.664
bonds (distance) P-C4' energy: -61.334
flat angles C4'-P-C4' energy: -72.886
flat angles P-C4'-P energy: -48.279
tors. eta vs tors. theta energy: -101.881
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: 4, replica: 6
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -1192.448128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.448128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.034689 (E_RNA)
where:
Base-Base interactions energy: -868.794
where: short stacking energy: -368.972
Base-Backbone interact. energy: -1.110
local terms energy: -323.130640
where:
bonds (distance) C4'-P energy: -42.608
bonds (distance) P-C4' energy: -55.009
flat angles C4'-P-C4' energy: -67.499
flat angles P-C4'-P energy: -51.042
tors. eta vs tors. theta energy: -106.974
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: 4
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -1169.853440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.853440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.846162 (E_RNA)
where:
Base-Base interactions energy: -854.260
where: short stacking energy: -349.565
Base-Backbone interact. energy: 0.155
local terms energy: -316.741644
where:
bonds (distance) C4'-P energy: -54.054
bonds (distance) P-C4' energy: -54.652
flat angles C4'-P-C4' energy: -62.302
flat angles P-C4'-P energy: -46.467
tors. eta vs tors. theta energy: -99.266
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: 6, replica: 1
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -1093.241119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.241119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.995923 (E_RNA)
where:
Base-Base interactions energy: -786.119
where: short stacking energy: -332.037
Base-Backbone interact. energy: -0.734
local terms energy: -309.143137
where:
bonds (distance) C4'-P energy: -43.912
bonds (distance) P-C4' energy: -60.751
flat angles C4'-P-C4' energy: -62.785
flat angles P-C4'-P energy: -42.238
tors. eta vs tors. theta energy: -99.457
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: 7, replica: 10
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -1054.004324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.004324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.270311 (E_RNA)
where:
Base-Base interactions energy: -767.507
where: short stacking energy: -324.147
Base-Backbone interact. energy: -1.699
local terms energy: -287.063594
where:
bonds (distance) C4'-P energy: -39.534
bonds (distance) P-C4' energy: -48.967
flat angles C4'-P-C4' energy: -68.405
flat angles P-C4'-P energy: -41.499
tors. eta vs tors. theta energy: -88.660
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -1053.162076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.162076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.109828 (E_RNA)
where:
Base-Base interactions energy: -752.684
where: short stacking energy: -312.989
Base-Backbone interact. energy: -1.356
local terms energy: -304.069149
where:
bonds (distance) C4'-P energy: -52.831
bonds (distance) P-C4' energy: -46.259
flat angles C4'-P-C4' energy: -61.292
flat angles P-C4'-P energy: -50.789
tors. eta vs tors. theta energy: -92.898
Dist. restrs. and SS energy: 4.948 (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: 9
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -1001.932700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.932700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.144781 (E_RNA)
where:
Base-Base interactions energy: -718.273
where: short stacking energy: -291.043
Base-Backbone interact. energy: 2.178
local terms energy: -287.049020
where:
bonds (distance) C4'-P energy: -63.516
bonds (distance) P-C4' energy: -37.327
flat angles C4'-P-C4' energy: -58.495
flat angles P-C4'-P energy: -44.007
tors. eta vs tors. theta energy: -83.705
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: 10, replica: 5
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -1040.931470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.931470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.483877 (E_RNA)
where:
Base-Base interactions energy: -750.714
where: short stacking energy: -316.198
Base-Backbone interact. energy: 0.570
local terms energy: -292.339623
where:
bonds (distance) C4'-P energy: -45.570
bonds (distance) P-C4' energy: -51.729
flat angles C4'-P-C4' energy: -63.523
flat angles P-C4'-P energy: -37.496
tors. eta vs tors. theta energy: -94.020
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: 1, replica: 2
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -1251.406159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.406159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.957178 (E_RNA)
where:
Base-Base interactions energy: -907.221
where: short stacking energy: -385.971
Base-Backbone interact. energy: -1.196
local terms energy: -343.540324
where:
bonds (distance) C4'-P energy: -56.982
bonds (distance) P-C4' energy: -63.817
flat angles C4'-P-C4' energy: -64.524
flat angles P-C4'-P energy: -55.212
tors. eta vs tors. theta energy: -103.005
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1236.754303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.754303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.002730 (E_RNA)
where:
Base-Base interactions energy: -882.513
where: short stacking energy: -371.424
Base-Backbone interact. energy: -1.161
local terms energy: -354.328134
where:
bonds (distance) C4'-P energy: -54.947
bonds (distance) P-C4' energy: -63.294
flat angles C4'-P-C4' energy: -74.505
flat angles P-C4'-P energy: -50.554
tors. eta vs tors. theta energy: -111.029
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: 3, replica: 6
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -1202.276324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.276324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.525122 (E_RNA)
where:
Base-Base interactions energy: -868.440
where: short stacking energy: -366.082
Base-Backbone interact. energy: 0.914
local terms energy: -335.998933
where:
bonds (distance) C4'-P energy: -61.357
bonds (distance) P-C4' energy: -56.752
flat angles C4'-P-C4' energy: -65.410
flat angles P-C4'-P energy: -45.367
tors. eta vs tors. theta energy: -107.113
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -1168.423283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.423283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.646406 (E_RNA)
where:
Base-Base interactions energy: -837.489
where: short stacking energy: -358.876
Base-Backbone interact. energy: -0.241
local terms energy: -331.916391
where:
bonds (distance) C4'-P energy: -52.497
bonds (distance) P-C4' energy: -54.078
flat angles C4'-P-C4' energy: -72.393
flat angles P-C4'-P energy: -47.489
tors. eta vs tors. theta energy: -105.460
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: 5, replica: 4
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -1158.941547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.941547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.813836 (E_RNA)
where:
Base-Base interactions energy: -840.964
where: short stacking energy: -342.261
Base-Backbone interact. energy: 0.120
local terms energy: -318.969726
where:
bonds (distance) C4'-P energy: -50.551
bonds (distance) P-C4' energy: -52.608
flat angles C4'-P-C4' energy: -70.508
flat angles P-C4'-P energy: -49.582
tors. eta vs tors. theta energy: -95.720
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -1084.019406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.019406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.388582 (E_RNA)
where:
Base-Base interactions energy: -795.405
where: short stacking energy: -326.916
Base-Backbone interact. energy: -0.658
local terms energy: -289.325959
where:
bonds (distance) C4'-P energy: -44.399
bonds (distance) P-C4' energy: -52.363
flat angles C4'-P-C4' energy: -63.951
flat angles P-C4'-P energy: -35.536
tors. eta vs tors. theta energy: -93.076
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: 7, replica: 10
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -1076.244049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.244049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.158677 (E_RNA)
where:
Base-Base interactions energy: -770.877
where: short stacking energy: -309.785
Base-Backbone interact. energy: 0.360
local terms energy: -307.642268
where:
bonds (distance) C4'-P energy: -59.910
bonds (distance) P-C4' energy: -54.045
flat angles C4'-P-C4' energy: -67.451
flat angles P-C4'-P energy: -35.651
tors. eta vs tors. theta energy: -90.585
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -1043.692526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.692526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.360055 (E_RNA)
where:
Base-Base interactions energy: -737.551
where: short stacking energy: -302.600
Base-Backbone interact. energy: -2.197
local terms energy: -309.612072
where:
bonds (distance) C4'-P energy: -53.170
bonds (distance) P-C4' energy: -64.673
flat angles C4'-P-C4' energy: -62.390
flat angles P-C4'-P energy: -39.481
tors. eta vs tors. theta energy: -89.898
Dist. restrs. and SS energy: 5.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -1048.678869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.678869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.328997 (E_RNA)
where:
Base-Base interactions energy: -779.126
where: short stacking energy: -303.045
Base-Backbone interact. energy: 1.754
local terms energy: -276.957342
where:
bonds (distance) C4'-P energy: -50.693
bonds (distance) P-C4' energy: -36.744
flat angles C4'-P-C4' energy: -63.620
flat angles P-C4'-P energy: -39.025
tors. eta vs tors. theta energy: -86.876
Dist. restrs. and SS energy: 5.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -987.181631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.181631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.670317 (E_RNA)
where:
Base-Base interactions energy: -723.927
where: short stacking energy: -287.284
Base-Backbone interact. energy: -0.974
local terms energy: -265.769314
where:
bonds (distance) C4'-P energy: -49.711
bonds (distance) P-C4' energy: -46.165
flat angles C4'-P-C4' energy: -50.013
flat angles P-C4'-P energy: -37.591
tors. eta vs tors. theta energy: -82.289
Dist. restrs. and SS energy: 3.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1258.982916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.982916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.363992 (E_RNA)
where:
Base-Base interactions energy: -906.337
where: short stacking energy: -391.103
Base-Backbone interact. energy: -0.640
local terms energy: -352.387099
where:
bonds (distance) C4'-P energy: -47.604
bonds (distance) P-C4' energy: -61.976
flat angles C4'-P-C4' energy: -74.407
flat angles P-C4'-P energy: -56.694
tors. eta vs tors. theta energy: -111.706
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: 6
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1225.950564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.950564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.548686 (E_RNA)
where:
Base-Base interactions energy: -890.904
where: short stacking energy: -367.974
Base-Backbone interact. energy: -0.639
local terms energy: -335.005893
where:
bonds (distance) C4'-P energy: -57.075
bonds (distance) P-C4' energy: -50.078
flat angles C4'-P-C4' energy: -69.712
flat angles P-C4'-P energy: -45.449
tors. eta vs tors. theta energy: -112.691
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: 3, replica: 3
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -1223.418660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.418660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.057479 (E_RNA)
where:
Base-Base interactions energy: -873.014
where: short stacking energy: -372.378
Base-Backbone interact. energy: -1.983
local terms energy: -349.060071
where:
bonds (distance) C4'-P energy: -61.723
bonds (distance) P-C4' energy: -48.557
flat angles C4'-P-C4' energy: -74.819
flat angles P-C4'-P energy: -54.516
tors. eta vs tors. theta energy: -109.445
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -1181.312505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.312505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.755878 (E_RNA)
where:
Base-Base interactions energy: -854.914
where: short stacking energy: -350.405
Base-Backbone interact. energy: -1.528
local terms energy: -326.313825
where:
bonds (distance) C4'-P energy: -62.562
bonds (distance) P-C4' energy: -59.078
flat angles C4'-P-C4' energy: -64.456
flat angles P-C4'-P energy: -45.619
tors. eta vs tors. theta energy: -94.598
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -1171.101465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.101465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.158109 (E_RNA)
where:
Base-Base interactions energy: -838.115
where: short stacking energy: -369.674
Base-Backbone interact. energy: -0.939
local terms energy: -333.104336
where:
bonds (distance) C4'-P energy: -53.316
bonds (distance) P-C4' energy: -61.908
flat angles C4'-P-C4' energy: -75.309
flat angles P-C4'-P energy: -34.944
tors. eta vs tors. theta energy: -107.628
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: 6, replica: 1
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -1104.234634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.234634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.192990 (E_RNA)
where:
Base-Base interactions energy: -801.343
where: short stacking energy: -323.503
Base-Backbone interact. energy: -0.751
local terms energy: -304.099009
where:
bonds (distance) C4'-P energy: -59.481
bonds (distance) P-C4' energy: -47.367
flat angles C4'-P-C4' energy: -62.812
flat angles P-C4'-P energy: -39.337
tors. eta vs tors. theta energy: -95.101
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: 7, replica: 10
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -1081.149933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.149933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.346381 (E_RNA)
where:
Base-Base interactions energy: -776.593
where: short stacking energy: -325.628
Base-Backbone interact. energy: -2.741
local terms energy: -304.012553
where:
bonds (distance) C4'-P energy: -61.374
bonds (distance) P-C4' energy: -36.465
flat angles C4'-P-C4' energy: -63.126
flat angles P-C4'-P energy: -49.784
tors. eta vs tors. theta energy: -93.263
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -1073.567153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.567153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.988598 (E_RNA)
where:
Base-Base interactions energy: -774.004
where: short stacking energy: -313.027
Base-Backbone interact. energy: -0.652
local terms energy: -299.332236
where:
bonds (distance) C4'-P energy: -54.853
bonds (distance) P-C4' energy: -53.481
flat angles C4'-P-C4' energy: -58.253
flat angles P-C4'-P energy: -39.755
tors. eta vs tors. theta energy: -92.991
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: 367
Temperature: 1.300000
Total energy: -994.923591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.923591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.990884 (E_RNA)
where:
Base-Base interactions energy: -736.626
where: short stacking energy: -304.254
Base-Backbone interact. energy: -1.649
local terms energy: -261.715931
where:
bonds (distance) C4'-P energy: -47.213
bonds (distance) P-C4' energy: -51.122
flat angles C4'-P-C4' energy: -54.581
flat angles P-C4'-P energy: -31.425
tors. eta vs tors. theta energy: -77.375
Dist. restrs. and SS energy: 5.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -976.028232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.028232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.746114 (E_RNA)
where:
Base-Base interactions energy: -706.764
where: short stacking energy: -287.517
Base-Backbone interact. energy: -0.063
local terms energy: -275.919349
where:
bonds (distance) C4'-P energy: -45.450
bonds (distance) P-C4' energy: -49.280
flat angles C4'-P-C4' energy: -61.679
flat angles P-C4'-P energy: -32.774
tors. eta vs tors. theta energy: -86.736
Dist. restrs. and SS energy: 6.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1259.879713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.879713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.610094 (E_RNA)
where:
Base-Base interactions energy: -890.888
where: short stacking energy: -375.497
Base-Backbone interact. energy: -0.111
local terms energy: -369.611157
where:
bonds (distance) C4'-P energy: -59.293
bonds (distance) P-C4' energy: -72.736
flat angles C4'-P-C4' energy: -74.751
flat angles P-C4'-P energy: -50.960
tors. eta vs tors. theta energy: -111.871
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: 2, replica: 2
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1239.245496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.245496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.977810 (E_RNA)
where:
Base-Base interactions energy: -883.757
where: short stacking energy: -386.505
Base-Backbone interact. energy: -0.083
local terms energy: -356.137188
where:
bonds (distance) C4'-P energy: -57.103
bonds (distance) P-C4' energy: -51.665
flat angles C4'-P-C4' energy: -75.673
flat angles P-C4'-P energy: -57.067
tors. eta vs tors. theta energy: -114.628
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: 3
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -1224.669922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.669922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.210834 (E_RNA)
where:
Base-Base interactions energy: -875.014
where: short stacking energy: -371.974
Base-Backbone interact. energy: -1.774
local terms energy: -348.422533
where:
bonds (distance) C4'-P energy: -56.799
bonds (distance) P-C4' energy: -53.858
flat angles C4'-P-C4' energy: -72.446
flat angles P-C4'-P energy: -54.144
tors. eta vs tors. theta energy: -111.176
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -1185.343526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.343526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.403877 (E_RNA)
where:
Base-Base interactions energy: -855.808
where: short stacking energy: -366.924
Base-Backbone interact. energy: -0.676
local terms energy: -329.919411
where:
bonds (distance) C4'-P energy: -49.259
bonds (distance) P-C4' energy: -57.442
flat angles C4'-P-C4' energy: -77.068
flat angles P-C4'-P energy: -45.492
tors. eta vs tors. theta energy: -100.658
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: 5, replica: 7
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -1158.265617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.265617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.265166 (E_RNA)
where:
Base-Base interactions energy: -826.565
where: short stacking energy: -354.464
Base-Backbone interact. energy: 0.417
local terms energy: -333.117937
where:
bonds (distance) C4'-P energy: -57.163
bonds (distance) P-C4' energy: -65.147
flat angles C4'-P-C4' energy: -63.735
flat angles P-C4'-P energy: -45.743
tors. eta vs tors. theta energy: -101.331
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: 1
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -1097.281761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.281761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.429752 (E_RNA)
where:
Base-Base interactions energy: -787.022
where: short stacking energy: -316.299
Base-Backbone interact. energy: -0.414
local terms energy: -310.993393
where:
bonds (distance) C4'-P energy: -45.210
bonds (distance) P-C4' energy: -58.408
flat angles C4'-P-C4' energy: -65.085
flat angles P-C4'-P energy: -48.528
tors. eta vs tors. theta energy: -93.762
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: 7, replica: 5
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -1099.292194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.292194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.719425 (E_RNA)
where:
Base-Base interactions energy: -805.028
where: short stacking energy: -340.369
Base-Backbone interact. energy: 3.200
local terms energy: -298.891253
where:
bonds (distance) C4'-P energy: -49.316
bonds (distance) P-C4' energy: -47.918
flat angles C4'-P-C4' energy: -62.592
flat angles P-C4'-P energy: -52.167
tors. eta vs tors. theta energy: -86.899
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -1070.190946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.190946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.294650 (E_RNA)
where:
Base-Base interactions energy: -773.270
where: short stacking energy: -336.942
Base-Backbone interact. energy: 0.326
local terms energy: -300.350940
where:
bonds (distance) C4'-P energy: -52.135
bonds (distance) P-C4' energy: -54.577
flat angles C4'-P-C4' energy: -62.327
flat angles P-C4'-P energy: -40.150
tors. eta vs tors. theta energy: -91.162
Dist. restrs. and SS energy: 3.104 (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: 9
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -1030.633653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.633653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.253625 (E_RNA)
where:
Base-Base interactions energy: -761.747
where: short stacking energy: -306.738
Base-Backbone interact. energy: -2.987
local terms energy: -269.519727
where:
bonds (distance) C4'-P energy: -45.131
bonds (distance) P-C4' energy: -40.875
flat angles C4'-P-C4' energy: -52.738
flat angles P-C4'-P energy: -36.217
tors. eta vs tors. theta energy: -94.558
Dist. restrs. and SS energy: 3.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -1003.564334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.564334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.257585 (E_RNA)
where:
Base-Base interactions energy: -723.016
where: short stacking energy: -291.076
Base-Backbone interact. energy: -1.415
local terms energy: -281.826294
where:
bonds (distance) C4'-P energy: -47.593
bonds (distance) P-C4' energy: -52.214
flat angles C4'-P-C4' energy: -64.125
flat angles P-C4'-P energy: -34.797
tors. eta vs tors. theta energy: -83.097
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: 6
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1251.705423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.705423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.901565 (E_RNA)
where:
Base-Base interactions energy: -905.404
where: short stacking energy: -391.827
Base-Backbone interact. energy: 1.447
local terms energy: -348.945043
where:
bonds (distance) C4'-P energy: -59.036
bonds (distance) P-C4' energy: -57.837
flat angles C4'-P-C4' energy: -65.989
flat angles P-C4'-P energy: -52.172
tors. eta vs tors. theta energy: -113.911
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -1248.379724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.379724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.787132 (E_RNA)
where:
Base-Base interactions energy: -894.678
where: short stacking energy: -376.101
Base-Backbone interact. energy: -0.864
local terms energy: -353.244872
where:
bonds (distance) C4'-P energy: -60.029
bonds (distance) P-C4' energy: -62.076
flat angles C4'-P-C4' energy: -77.187
flat angles P-C4'-P energy: -48.244
tors. eta vs tors. theta energy: -105.709
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: 369
Temperature: 1.000000
Total energy: -1230.312528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.312528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.814482 (E_RNA)
where:
Base-Base interactions energy: -887.687
where: short stacking energy: -378.506
Base-Backbone interact. energy: -1.374
local terms energy: -341.753034
where:
bonds (distance) C4'-P energy: -56.981
bonds (distance) P-C4' energy: -53.139
flat angles C4'-P-C4' energy: -72.692
flat angles P-C4'-P energy: -48.669
tors. eta vs tors. theta energy: -110.272
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -1190.778327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.778327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.694935 (E_RNA)
where:
Base-Base interactions energy: -867.678
where: short stacking energy: -349.123
Base-Backbone interact. energy: -2.064
local terms energy: -321.953084
where:
bonds (distance) C4'-P energy: -60.190
bonds (distance) P-C4' energy: -52.235
flat angles C4'-P-C4' energy: -66.548
flat angles P-C4'-P energy: -41.573
tors. eta vs tors. theta energy: -101.406
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -1184.064157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.064157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.572800 (E_RNA)
where:
Base-Base interactions energy: -858.412
where: short stacking energy: -364.896
Base-Backbone interact. energy: -1.286
local terms energy: -324.875426
where:
bonds (distance) C4'-P energy: -56.276
bonds (distance) P-C4' energy: -42.491
flat angles C4'-P-C4' energy: -68.915
flat angles P-C4'-P energy: -48.392
tors. eta vs tors. theta energy: -108.802
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: 1
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -1081.940923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.940923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.396398 (E_RNA)
where:
Base-Base interactions energy: -786.313
where: short stacking energy: -337.833
Base-Backbone interact. energy: -1.021
local terms energy: -296.062147
where:
bonds (distance) C4'-P energy: -47.899
bonds (distance) P-C4' energy: -47.650
flat angles C4'-P-C4' energy: -64.657
flat angles P-C4'-P energy: -49.119
tors. eta vs tors. theta energy: -86.736
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: 7, replica: 5
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -1099.962270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.962270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.982925 (E_RNA)
where:
Base-Base interactions energy: -788.028
where: short stacking energy: -340.668
Base-Backbone interact. energy: -1.386
local terms energy: -311.568338
where:
bonds (distance) C4'-P energy: -54.564
bonds (distance) P-C4' energy: -56.608
flat angles C4'-P-C4' energy: -57.170
flat angles P-C4'-P energy: -44.195
tors. eta vs tors. theta energy: -99.031
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -1071.735775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.735775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.162523 (E_RNA)
where:
Base-Base interactions energy: -786.723
where: short stacking energy: -316.480
Base-Backbone interact. energy: -0.272
local terms energy: -287.167605
where:
bonds (distance) C4'-P energy: -47.288
bonds (distance) P-C4' energy: -51.335
flat angles C4'-P-C4' energy: -59.280
flat angles P-C4'-P energy: -45.543
tors. eta vs tors. theta energy: -83.722
Dist. restrs. and SS energy: 2.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -1021.353185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.353185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.206677 (E_RNA)
where:
Base-Base interactions energy: -738.286
where: short stacking energy: -289.247
Base-Backbone interact. energy: 3.936
local terms energy: -289.856065
where:
bonds (distance) C4'-P energy: -47.419
bonds (distance) P-C4' energy: -48.314
flat angles C4'-P-C4' energy: -66.903
flat angles P-C4'-P energy: -44.761
tors. eta vs tors. theta energy: -82.460
Dist. restrs. and SS energy: 2.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -980.871179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.871179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.289863 (E_RNA)
where:
Base-Base interactions energy: -729.675
where: short stacking energy: -298.788
Base-Backbone interact. energy: 6.294
local terms energy: -262.909151
where:
bonds (distance) C4'-P energy: -44.642
bonds (distance) P-C4' energy: -44.736
flat angles C4'-P-C4' energy: -61.030
flat angles P-C4'-P energy: -33.245
tors. eta vs tors. theta energy: -79.256
Dist. restrs. and SS energy: 5.419 (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: 2
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1265.971746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.971746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.199859 (E_RNA)
where:
Base-Base interactions energy: -891.008
where: short stacking energy: -381.077
Base-Backbone interact. energy: -1.761
local terms energy: -373.430986
where:
bonds (distance) C4'-P energy: -57.755
bonds (distance) P-C4' energy: -71.046
flat angles C4'-P-C4' energy: -77.284
flat angles P-C4'-P energy: -54.946
tors. eta vs tors. theta energy: -112.399
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: 6
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -1226.750746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.750746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.405807 (E_RNA)
where:
Base-Base interactions energy: -890.987
where: short stacking energy: -383.380
Base-Backbone interact. energy: 0.025
local terms energy: -336.443414
where:
bonds (distance) C4'-P energy: -52.309
bonds (distance) P-C4' energy: -47.983
flat angles C4'-P-C4' energy: -70.713
flat angles P-C4'-P energy: -55.271
tors. eta vs tors. theta energy: -110.168
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: 3, replica: 7
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1227.761760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.761760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.018560 (E_RNA)
where:
Base-Base interactions energy: -886.350
where: short stacking energy: -366.686
Base-Backbone interact. energy: -0.338
local terms energy: -342.329936
where:
bonds (distance) C4'-P energy: -59.711
bonds (distance) P-C4' energy: -54.034
flat angles C4'-P-C4' energy: -71.880
flat angles P-C4'-P energy: -52.702
tors. eta vs tors. theta energy: -104.003
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -1187.640859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.640859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.473497 (E_RNA)
where:
Base-Base interactions energy: -842.700
where: short stacking energy: -368.240
Base-Backbone interact. energy: -0.896
local terms energy: -345.878199
where:
bonds (distance) C4'-P energy: -55.730
bonds (distance) P-C4' energy: -59.023
flat angles C4'-P-C4' energy: -66.186
flat angles P-C4'-P energy: -55.190
tors. eta vs tors. theta energy: -109.750
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: 5, replica: 4
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -1169.267116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.267116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.982330 (E_RNA)
where:
Base-Base interactions energy: -843.629
where: short stacking energy: -359.670
Base-Backbone interact. energy: -0.057
local terms energy: -326.296993
where:
bonds (distance) C4'-P energy: -53.880
bonds (distance) P-C4' energy: -50.127
flat angles C4'-P-C4' energy: -70.244
flat angles P-C4'-P energy: -47.105
tors. eta vs tors. theta energy: -104.940
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -1103.010409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.010409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.264200 (E_RNA)
where:
Base-Base interactions energy: -788.580
where: short stacking energy: -335.268
Base-Backbone interact. energy: 0.130
local terms energy: -316.813802
where:
bonds (distance) C4'-P energy: -49.600
bonds (distance) P-C4' energy: -56.292
flat angles C4'-P-C4' energy: -68.603
flat angles P-C4'-P energy: -45.483
tors. eta vs tors. theta energy: -96.836
Dist. restrs. and SS energy: 2.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -1101.306988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.306988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.846357 (E_RNA)
where:
Base-Base interactions energy: -813.500
where: short stacking energy: -339.670
Base-Backbone interact. energy: -1.259
local terms energy: -287.088237
where:
bonds (distance) C4'-P energy: -47.411
bonds (distance) P-C4' energy: -41.946
flat angles C4'-P-C4' energy: -70.191
flat angles P-C4'-P energy: -32.311
tors. eta vs tors. theta energy: -95.229
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: 8, replica: 10
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -1059.818389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.818389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.411055 (E_RNA)
where:
Base-Base interactions energy: -761.981
where: short stacking energy: -326.975
Base-Backbone interact. energy: -2.307
local terms energy: -299.122938
where:
bonds (distance) C4'-P energy: -56.644
bonds (distance) P-C4' energy: -49.839
flat angles C4'-P-C4' energy: -59.343
flat angles P-C4'-P energy: -42.049
tors. eta vs tors. theta energy: -91.248
Dist. restrs. and SS energy: 3.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -999.456495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.456495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.075951 (E_RNA)
where:
Base-Base interactions energy: -710.215
where: short stacking energy: -283.127
Base-Backbone interact. energy: 1.602
local terms energy: -297.462360
where:
bonds (distance) C4'-P energy: -53.030
bonds (distance) P-C4' energy: -56.214
flat angles C4'-P-C4' energy: -64.370
flat angles P-C4'-P energy: -47.485
tors. eta vs tors. theta energy: -76.363
Dist. restrs. and SS energy: 6.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -1018.143311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.143311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.098155 (E_RNA)
where:
Base-Base interactions energy: -746.695
where: short stacking energy: -323.326
Base-Backbone interact. energy: 5.944
local terms energy: -282.347115
where:
bonds (distance) C4'-P energy: -42.427
bonds (distance) P-C4' energy: -47.004
flat angles C4'-P-C4' energy: -60.618
flat angles P-C4'-P energy: -35.004
tors. eta vs tors. theta energy: -97.295
Dist. restrs. and SS energy: 4.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1259.318838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.318838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.013492 (E_RNA)
where:
Base-Base interactions energy: -911.027
where: short stacking energy: -396.086
Base-Backbone interact. energy: -0.266
local terms energy: -348.721286
where:
bonds (distance) C4'-P energy: -61.973
bonds (distance) P-C4' energy: -44.563
flat angles C4'-P-C4' energy: -71.966
flat angles P-C4'-P energy: -53.807
tors. eta vs tors. theta energy: -116.413
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: 2, replica: 7
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1251.767566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.767566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.247424 (E_RNA)
where:
Base-Base interactions energy: -899.331
where: short stacking energy: -375.677
Base-Backbone interact. energy: -0.387
local terms energy: -352.529108
where:
bonds (distance) C4'-P energy: -58.917
bonds (distance) P-C4' energy: -62.498
flat angles C4'-P-C4' energy: -71.966
flat angles P-C4'-P energy: -49.206
tors. eta vs tors. theta energy: -109.943
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: 6
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -1202.948172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.948172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.048974 (E_RNA)
where:
Base-Base interactions energy: -866.676
where: short stacking energy: -365.445
Base-Backbone interact. energy: -0.274
local terms energy: -337.098969
where:
bonds (distance) C4'-P energy: -55.020
bonds (distance) P-C4' energy: -52.997
flat angles C4'-P-C4' energy: -74.836
flat angles P-C4'-P energy: -48.247
tors. eta vs tors. theta energy: -106.000
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: 3
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -1186.162892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.162892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.051697 (E_RNA)
where:
Base-Base interactions energy: -858.386
where: short stacking energy: -372.300
Base-Backbone interact. energy: 0.454
local terms energy: -329.119719
where:
bonds (distance) C4'-P energy: -63.472
bonds (distance) P-C4' energy: -45.147
flat angles C4'-P-C4' energy: -71.369
flat angles P-C4'-P energy: -41.816
tors. eta vs tors. theta energy: -107.316
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: 5, replica: 4
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -1188.162352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.162352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.895106 (E_RNA)
where:
Base-Base interactions energy: -848.489
where: short stacking energy: -351.740
Base-Backbone interact. energy: -1.280
local terms energy: -339.126141
where:
bonds (distance) C4'-P energy: -53.642
bonds (distance) P-C4' energy: -54.688
flat angles C4'-P-C4' energy: -70.185
flat angles P-C4'-P energy: -50.152
tors. eta vs tors. theta energy: -110.460
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: 6, replica: 5
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -1129.874741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.874741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.833106 (E_RNA)
where:
Base-Base interactions energy: -810.779
where: short stacking energy: -344.166
Base-Backbone interact. energy: 0.857
local terms energy: -320.911319
where:
bonds (distance) C4'-P energy: -60.040
bonds (distance) P-C4' energy: -57.049
flat angles C4'-P-C4' energy: -69.516
flat angles P-C4'-P energy: -41.337
tors. eta vs tors. theta energy: -92.969
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: 1
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -1081.484395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.484395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.695675 (E_RNA)
where:
Base-Base interactions energy: -783.845
where: short stacking energy: -325.942
Base-Backbone interact. energy: -1.085
local terms energy: -297.765581
where:
bonds (distance) C4'-P energy: -52.450
bonds (distance) P-C4' energy: -53.382
flat angles C4'-P-C4' energy: -64.419
flat angles P-C4'-P energy: -33.476
tors. eta vs tors. theta energy: -94.038
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -1090.825487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.825487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.425650 (E_RNA)
where:
Base-Base interactions energy: -791.544
where: short stacking energy: -324.419
Base-Backbone interact. energy: -0.318
local terms energy: -300.563745
where:
bonds (distance) C4'-P energy: -50.598
bonds (distance) P-C4' energy: -43.156
flat angles C4'-P-C4' energy: -71.711
flat angles P-C4'-P energy: -48.838
tors. eta vs tors. theta energy: -86.261
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -993.038040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.038040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.594259 (E_RNA)
where:
Base-Base interactions energy: -710.115
where: short stacking energy: -280.157
Base-Backbone interact. energy: -1.199
local terms energy: -286.279541
where:
bonds (distance) C4'-P energy: -53.355
bonds (distance) P-C4' energy: -53.618
flat angles C4'-P-C4' energy: -62.064
flat angles P-C4'-P energy: -35.536
tors. eta vs tors. theta energy: -81.706
Dist. restrs. and SS energy: 4.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -984.713185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.713185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.555743 (E_RNA)
where:
Base-Base interactions energy: -726.646
where: short stacking energy: -307.073
Base-Backbone interact. energy: 0.310
local terms energy: -262.219622
where:
bonds (distance) C4'-P energy: -31.456
bonds (distance) P-C4' energy: -46.250
flat angles C4'-P-C4' energy: -60.037
flat angles P-C4'-P energy: -41.884
tors. eta vs tors. theta energy: -82.592
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: 1, replica: 7
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1282.477113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.477113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.017859 (E_RNA)
where:
Base-Base interactions energy: -930.435
where: short stacking energy: -388.828
Base-Backbone interact. energy: -1.050
local terms energy: -351.533048
where:
bonds (distance) C4'-P energy: -58.727
bonds (distance) P-C4' energy: -65.357
flat angles C4'-P-C4' energy: -72.461
flat angles P-C4'-P energy: -40.657
tors. eta vs tors. theta energy: -114.332
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -1242.732015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.732015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.084006 (E_RNA)
where:
Base-Base interactions energy: -882.283
where: short stacking energy: -384.050
Base-Backbone interact. energy: -0.419
local terms energy: -362.382592
where:
bonds (distance) C4'-P energy: -65.721
bonds (distance) P-C4' energy: -57.706
flat angles C4'-P-C4' energy: -74.908
flat angles P-C4'-P energy: -51.449
tors. eta vs tors. theta energy: -112.599
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: 3, replica: 3
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -1194.973352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.973352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.246275 (E_RNA)
where:
Base-Base interactions energy: -855.578
where: short stacking energy: -352.747
Base-Backbone interact. energy: 0.318
local terms energy: -339.986128
where:
bonds (distance) C4'-P energy: -61.646
bonds (distance) P-C4' energy: -62.246
flat angles C4'-P-C4' energy: -72.071
flat angles P-C4'-P energy: -40.506
tors. eta vs tors. theta energy: -103.517
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: 4, replica: 6
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -1194.866478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.866478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.399560 (E_RNA)
where:
Base-Base interactions energy: -862.530
where: short stacking energy: -374.598
Base-Backbone interact. energy: -0.851
local terms energy: -332.018130
where:
bonds (distance) C4'-P energy: -64.929
bonds (distance) P-C4' energy: -57.380
flat angles C4'-P-C4' energy: -68.093
flat angles P-C4'-P energy: -40.985
tors. eta vs tors. theta energy: -100.631
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -1144.446724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.446724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.544482 (E_RNA)
where:
Base-Base interactions energy: -835.110
where: short stacking energy: -342.215
Base-Backbone interact. energy: -0.818
local terms energy: -308.616256
where:
bonds (distance) C4'-P energy: -46.451
bonds (distance) P-C4' energy: -48.244
flat angles C4'-P-C4' energy: -74.739
flat angles P-C4'-P energy: -40.822
tors. eta vs tors. theta energy: -98.360
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: 6, replica: 4
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -1163.730962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.730962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.426250 (E_RNA)
where:
Base-Base interactions energy: -845.196
where: short stacking energy: -348.013
Base-Backbone interact. energy: -2.163
local terms energy: -318.066890
where:
bonds (distance) C4'-P energy: -51.245
bonds (distance) P-C4' energy: -49.749
flat angles C4'-P-C4' energy: -68.055
flat angles P-C4'-P energy: -47.720
tors. eta vs tors. theta energy: -101.297
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -1095.284705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.284705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.464759 (E_RNA)
where:
Base-Base interactions energy: -792.521
where: short stacking energy: -330.678
Base-Backbone interact. energy: 0.138
local terms energy: -306.081771
where:
bonds (distance) C4'-P energy: -47.796
bonds (distance) P-C4' energy: -53.205
flat angles C4'-P-C4' energy: -62.015
flat angles P-C4'-P energy: -44.110
tors. eta vs tors. theta energy: -98.956
Dist. restrs. and SS energy: 3.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -1065.316470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.316470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.008542 (E_RNA)
where:
Base-Base interactions energy: -766.535
where: short stacking energy: -316.505
Base-Backbone interact. energy: 2.870
local terms energy: -303.343461
where:
bonds (distance) C4'-P energy: -56.527
bonds (distance) P-C4' energy: -53.475
flat angles C4'-P-C4' energy: -61.024
flat angles P-C4'-P energy: -43.993
tors. eta vs tors. theta energy: -88.325
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -1012.634719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.634719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.513748 (E_RNA)
where:
Base-Base interactions energy: -743.138
where: short stacking energy: -304.732
Base-Backbone interact. energy: -0.212
local terms energy: -276.163803
where:
bonds (distance) C4'-P energy: -41.315
bonds (distance) P-C4' energy: -56.493
flat angles C4'-P-C4' energy: -56.791
flat angles P-C4'-P energy: -35.236
tors. eta vs tors. theta energy: -86.329
Dist. restrs. and SS energy: 6.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -975.789951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.789951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.362622 (E_RNA)
where:
Base-Base interactions energy: -707.000
where: short stacking energy: -299.517
Base-Backbone interact. energy: -1.246
local terms energy: -272.117046
where:
bonds (distance) C4'-P energy: -46.235
bonds (distance) P-C4' energy: -37.697
flat angles C4'-P-C4' energy: -59.297
flat angles P-C4'-P energy: -43.366
tors. eta vs tors. theta energy: -85.522
Dist. restrs. and SS energy: 4.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1277.166820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.166820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.005118 (E_RNA)
where:
Base-Base interactions energy: -907.053
where: short stacking energy: -370.719
Base-Backbone interact. energy: -0.428
local terms energy: -370.524043
where:
bonds (distance) C4'-P energy: -69.564
bonds (distance) P-C4' energy: -68.999
flat angles C4'-P-C4' energy: -73.406
flat angles P-C4'-P energy: -47.524
tors. eta vs tors. theta energy: -111.032
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: 2
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1248.015417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.015417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.564036 (E_RNA)
where:
Base-Base interactions energy: -879.811
where: short stacking energy: -375.170
Base-Backbone interact. energy: -0.023
local terms energy: -368.730892
where:
bonds (distance) C4'-P energy: -68.137
bonds (distance) P-C4' energy: -67.278
flat angles C4'-P-C4' energy: -72.514
flat angles P-C4'-P energy: -50.943
tors. eta vs tors. theta energy: -109.859
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: 3
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -1195.892319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.892319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.916235 (E_RNA)
where:
Base-Base interactions energy: -848.676
where: short stacking energy: -364.814
Base-Backbone interact. energy: -1.040
local terms energy: -347.200271
where:
bonds (distance) C4'-P energy: -55.557
bonds (distance) P-C4' energy: -58.438
flat angles C4'-P-C4' energy: -72.132
flat angles P-C4'-P energy: -49.091
tors. eta vs tors. theta energy: -111.983
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: 4, replica: 6
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -1197.016563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.016563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.517549 (E_RNA)
where:
Base-Base interactions energy: -849.874
where: short stacking energy: -358.803
Base-Backbone interact. energy: -0.368
local terms energy: -347.275032
where:
bonds (distance) C4'-P energy: -61.800
bonds (distance) P-C4' energy: -62.021
flat angles C4'-P-C4' energy: -68.849
flat angles P-C4'-P energy: -47.811
tors. eta vs tors. theta energy: -106.793
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -1120.644258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.644258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.712253 (E_RNA)
where:
Base-Base interactions energy: -806.656
where: short stacking energy: -336.857
Base-Backbone interact. energy: 1.495
local terms energy: -316.551063
where:
bonds (distance) C4'-P energy: -54.781
bonds (distance) P-C4' energy: -57.744
flat angles C4'-P-C4' energy: -64.474
flat angles P-C4'-P energy: -49.401
tors. eta vs tors. theta energy: -90.152
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: 10
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -1108.894444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.894444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.765355 (E_RNA)
where:
Base-Base interactions energy: -803.955
where: short stacking energy: -328.009
Base-Backbone interact. energy: -1.721
local terms energy: -305.089777
where:
bonds (distance) C4'-P energy: -49.182
bonds (distance) P-C4' energy: -54.452
flat angles C4'-P-C4' energy: -64.289
flat angles P-C4'-P energy: -46.339
tors. eta vs tors. theta energy: -90.829
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -1139.505369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.505369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.343390 (E_RNA)
where:
Base-Base interactions energy: -839.202
where: short stacking energy: -348.747
Base-Backbone interact. energy: 3.428
local terms energy: -305.569434
where:
bonds (distance) C4'-P energy: -56.264
bonds (distance) P-C4' energy: -42.682
flat angles C4'-P-C4' energy: -59.214
flat angles P-C4'-P energy: -47.231
tors. eta vs tors. theta energy: -100.178
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -1031.957882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.957882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.605440 (E_RNA)
where:
Base-Base interactions energy: -770.368
where: short stacking energy: -320.615
Base-Backbone interact. energy: -1.631
local terms energy: -263.605991
where:
bonds (distance) C4'-P energy: -46.052
bonds (distance) P-C4' energy: -35.580
flat angles C4'-P-C4' energy: -65.197
flat angles P-C4'-P energy: -30.974
tors. eta vs tors. theta energy: -85.803
Dist. restrs. and SS energy: 3.648 (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: 8
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -990.155727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.155727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.116455 (E_RNA)
where:
Base-Base interactions energy: -717.475
where: short stacking energy: -296.774
Base-Backbone interact. energy: -1.527
local terms energy: -278.114068
where:
bonds (distance) C4'-P energy: -39.088
bonds (distance) P-C4' energy: -52.277
flat angles C4'-P-C4' energy: -65.495
flat angles P-C4'-P energy: -34.614
tors. eta vs tors. theta energy: -86.640
Dist. restrs. and SS energy: 6.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -1011.122142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.122142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.820346 (E_RNA)
where:
Base-Base interactions energy: -751.199
where: short stacking energy: -306.241
Base-Backbone interact. energy: 1.559
local terms energy: -264.180514
where:
bonds (distance) C4'-P energy: -44.278
bonds (distance) P-C4' energy: -37.549
flat angles C4'-P-C4' energy: -54.870
flat angles P-C4'-P energy: -41.007
tors. eta vs tors. theta energy: -86.476
Dist. restrs. and SS energy: 2.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1284.477612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.477612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.287325 (E_RNA)
where:
Base-Base interactions energy: -927.209
where: short stacking energy: -379.882
Base-Backbone interact. energy: -0.719
local terms energy: -357.358571
where:
bonds (distance) C4'-P energy: -55.472
bonds (distance) P-C4' energy: -61.798
flat angles C4'-P-C4' energy: -74.894
flat angles P-C4'-P energy: -55.491
tors. eta vs tors. theta energy: -109.704
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: 2, replica: 2
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -1232.995476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.995476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.665376 (E_RNA)
where:
Base-Base interactions energy: -873.487
where: short stacking energy: -380.306
Base-Backbone interact. energy: -0.177
local terms energy: -360.000954
where:
bonds (distance) C4'-P energy: -57.548
bonds (distance) P-C4' energy: -61.671
flat angles C4'-P-C4' energy: -75.673
flat angles P-C4'-P energy: -51.314
tors. eta vs tors. theta energy: -113.795
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: 3, replica: 6
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -1210.268672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.268672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.002282 (E_RNA)
where:
Base-Base interactions energy: -869.721
where: short stacking energy: -372.885
Base-Backbone interact. energy: -0.729
local terms energy: -340.552647
where:
bonds (distance) C4'-P energy: -59.131
bonds (distance) P-C4' energy: -61.228
flat angles C4'-P-C4' energy: -67.270
flat angles P-C4'-P energy: -44.103
tors. eta vs tors. theta energy: -108.821
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -1189.972618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.972618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.790271 (E_RNA)
where:
Base-Base interactions energy: -872.957
where: short stacking energy: -361.632
Base-Backbone interact. energy: -0.153
local terms energy: -317.681045
where:
bonds (distance) C4'-P energy: -56.506
bonds (distance) P-C4' energy: -47.448
flat angles C4'-P-C4' energy: -66.153
flat angles P-C4'-P energy: -41.492
tors. eta vs tors. theta energy: -106.082
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: 5, replica: 10
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -1141.794095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.794095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.746759 (E_RNA)
where:
Base-Base interactions energy: -811.540
where: short stacking energy: -316.321
Base-Backbone interact. energy: -1.813
local terms energy: -329.394113
where:
bonds (distance) C4'-P energy: -59.913
bonds (distance) P-C4' energy: -52.790
flat angles C4'-P-C4' energy: -66.949
flat angles P-C4'-P energy: -56.579
tors. eta vs tors. theta energy: -93.163
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -1108.402117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.402117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.146146 (E_RNA)
where:
Base-Base interactions energy: -799.512
where: short stacking energy: -346.166
Base-Backbone interact. energy: 1.390
local terms energy: -312.024359
where:
bonds (distance) C4'-P energy: -56.612
bonds (distance) P-C4' energy: -50.824
flat angles C4'-P-C4' energy: -65.961
flat angles P-C4'-P energy: -41.820
tors. eta vs tors. theta energy: -96.807
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -1157.723809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.723809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.464535 (E_RNA)
where:
Base-Base interactions energy: -830.748
where: short stacking energy: -347.183
Base-Backbone interact. energy: 0.193
local terms energy: -327.910198
where:
bonds (distance) C4'-P energy: -54.465
bonds (distance) P-C4' energy: -60.456
flat angles C4'-P-C4' energy: -71.985
flat angles P-C4'-P energy: -39.768
tors. eta vs tors. theta energy: -101.236
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: 1
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -1061.247730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.247730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.336342 (E_RNA)
where:
Base-Base interactions energy: -770.285
where: short stacking energy: -315.522
Base-Backbone interact. energy: 1.618
local terms energy: -294.669928
where:
bonds (distance) C4'-P energy: -50.085
bonds (distance) P-C4' energy: -43.836
flat angles C4'-P-C4' energy: -67.301
flat angles P-C4'-P energy: -41.947
tors. eta vs tors. theta energy: -91.500
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -1041.154533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.154533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.840181 (E_RNA)
where:
Base-Base interactions energy: -760.362
where: short stacking energy: -308.290
Base-Backbone interact. energy: 0.936
local terms energy: -285.413791
where:
bonds (distance) C4'-P energy: -47.033
bonds (distance) P-C4' energy: -45.311
flat angles C4'-P-C4' energy: -69.997
flat angles P-C4'-P energy: -38.940
tors. eta vs tors. theta energy: -84.132
Dist. restrs. and SS energy: 3.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -982.202235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.202235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.704510 (E_RNA)
where:
Base-Base interactions energy: -695.768
where: short stacking energy: -292.369
Base-Backbone interact. energy: 0.566
local terms energy: -296.502623
where:
bonds (distance) C4'-P energy: -40.020
bonds (distance) P-C4' energy: -62.596
flat angles C4'-P-C4' energy: -61.626
flat angles P-C4'-P energy: -46.455
tors. eta vs tors. theta energy: -85.806
Dist. restrs. and SS energy: 9.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1285.013604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.013604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.759174 (E_RNA)
where:
Base-Base interactions energy: -933.948
where: short stacking energy: -384.947
Base-Backbone interact. energy: -1.131
local terms energy: -350.680100
where:
bonds (distance) C4'-P energy: -64.579
bonds (distance) P-C4' energy: -63.707
flat angles C4'-P-C4' energy: -66.045
flat angles P-C4'-P energy: -46.895
tors. eta vs tors. theta energy: -109.455
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: 2, replica: 2
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1240.518362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.518362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.252946 (E_RNA)
where:
Base-Base interactions energy: -890.359
where: short stacking energy: -373.003
Base-Backbone interact. energy: -0.387
local terms energy: -350.506517
where:
bonds (distance) C4'-P energy: -55.003
bonds (distance) P-C4' energy: -65.263
flat angles C4'-P-C4' energy: -70.288
flat angles P-C4'-P energy: -53.717
tors. eta vs tors. theta energy: -106.235
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: 6
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -1201.146566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.146566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.547513 (E_RNA)
where:
Base-Base interactions energy: -880.752
where: short stacking energy: -377.673
Base-Backbone interact. energy: -0.677
local terms energy: -320.118619
where:
bonds (distance) C4'-P energy: -44.417
bonds (distance) P-C4' energy: -52.914
flat angles C4'-P-C4' energy: -70.387
flat angles P-C4'-P energy: -44.443
tors. eta vs tors. theta energy: -107.957
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -1192.819592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.819592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.735624 (E_RNA)
where:
Base-Base interactions energy: -854.013
where: short stacking energy: -353.712
Base-Backbone interact. energy: -0.340
local terms energy: -339.381881
where:
bonds (distance) C4'-P energy: -55.632
bonds (distance) P-C4' energy: -61.081
flat angles C4'-P-C4' energy: -75.257
flat angles P-C4'-P energy: -46.118
tors. eta vs tors. theta energy: -101.294
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: 5, replica: 10
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -1138.798085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.798085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.573710 (E_RNA)
where:
Base-Base interactions energy: -828.290
where: short stacking energy: -341.386
Base-Backbone interact. energy: -1.885
local terms energy: -310.398698
where:
bonds (distance) C4'-P energy: -45.999
bonds (distance) P-C4' energy: -56.786
flat angles C4'-P-C4' energy: -66.986
flat angles P-C4'-P energy: -42.509
tors. eta vs tors. theta energy: -98.118
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -1143.166318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.166318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.066624 (E_RNA)
where:
Base-Base interactions energy: -838.878
where: short stacking energy: -363.563
Base-Backbone interact. energy: -0.538
local terms energy: -304.650363
where:
bonds (distance) C4'-P energy: -41.853
bonds (distance) P-C4' energy: -52.492
flat angles C4'-P-C4' energy: -59.454
flat angles P-C4'-P energy: -44.256
tors. eta vs tors. theta energy: -106.595
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: 7, replica: 5
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -1093.438941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.438941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.993486 (E_RNA)
where:
Base-Base interactions energy: -787.399
where: short stacking energy: -329.444
Base-Backbone interact. energy: -2.251
local terms energy: -304.342943
where:
bonds (distance) C4'-P energy: -46.922
bonds (distance) P-C4' energy: -59.806
flat angles C4'-P-C4' energy: -61.368
flat angles P-C4'-P energy: -46.761
tors. eta vs tors. theta energy: -89.487
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: 8, replica: 1
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -1063.614580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.614580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.367422 (E_RNA)
where:
Base-Base interactions energy: -785.898
where: short stacking energy: -321.751
Base-Backbone interact. energy: -0.563
local terms energy: -277.906893
where:
bonds (distance) C4'-P energy: -51.788
bonds (distance) P-C4' energy: -42.824
flat angles C4'-P-C4' energy: -60.903
flat angles P-C4'-P energy: -39.144
tors. eta vs tors. theta energy: -83.248
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: 9
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -1058.095194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.095194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.682434 (E_RNA)
where:
Base-Base interactions energy: -759.070
where: short stacking energy: -304.497
Base-Backbone interact. energy: -0.567
local terms energy: -300.044846
where:
bonds (distance) C4'-P energy: -58.983
bonds (distance) P-C4' energy: -47.799
flat angles C4'-P-C4' energy: -61.169
flat angles P-C4'-P energy: -44.508
tors. eta vs tors. theta energy: -87.587
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: 10, replica: 8
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -1002.779006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.779006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.149535 (E_RNA)
where:
Base-Base interactions energy: -729.965
where: short stacking energy: -285.758
Base-Backbone interact. energy: 1.307
local terms energy: -279.491437
where:
bonds (distance) C4'-P energy: -46.125
bonds (distance) P-C4' energy: -59.542
flat angles C4'-P-C4' energy: -48.291
flat angles P-C4'-P energy: -41.667
tors. eta vs tors. theta energy: -83.866
Dist. restrs. and SS energy: 5.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1279.425703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.425703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.490266 (E_RNA)
where:
Base-Base interactions energy: -922.602
where: short stacking energy: -382.815
Base-Backbone interact. energy: -0.967
local terms energy: -356.921299
where:
bonds (distance) C4'-P energy: -63.378
bonds (distance) P-C4' energy: -62.696
flat angles C4'-P-C4' energy: -77.670
flat angles P-C4'-P energy: -45.430
tors. eta vs tors. theta energy: -107.746
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1246.349435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.349435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.058461 (E_RNA)
where:
Base-Base interactions energy: -889.371
where: short stacking energy: -383.935
Base-Backbone interact. energy: 0.435
local terms energy: -358.122041
where:
bonds (distance) C4'-P energy: -54.126
bonds (distance) P-C4' energy: -63.586
flat angles C4'-P-C4' energy: -73.692
flat angles P-C4'-P energy: -55.862
tors. eta vs tors. theta energy: -110.856
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: 3
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -1199.063781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.063781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.882762 (E_RNA)
where:
Base-Base interactions energy: -865.796
where: short stacking energy: -350.326
Base-Backbone interact. energy: 0.049
local terms energy: -334.135621
where:
bonds (distance) C4'-P energy: -52.855
bonds (distance) P-C4' energy: -64.474
flat angles C4'-P-C4' energy: -69.162
flat angles P-C4'-P energy: -44.094
tors. eta vs tors. theta energy: -103.550
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -1185.223933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.223933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.787332 (E_RNA)
where:
Base-Base interactions energy: -849.993
where: short stacking energy: -359.790
Base-Backbone interact. energy: -0.084
local terms energy: -335.710794
where:
bonds (distance) C4'-P energy: -50.279
bonds (distance) P-C4' energy: -61.476
flat angles C4'-P-C4' energy: -67.931
flat angles P-C4'-P energy: -48.564
tors. eta vs tors. theta energy: -107.461
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: 5, replica: 4
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -1154.059987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.059987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.340830 (E_RNA)
where:
Base-Base interactions energy: -844.226
where: short stacking energy: -340.022
Base-Backbone interact. energy: 0.030
local terms energy: -311.145489
where:
bonds (distance) C4'-P energy: -53.500
bonds (distance) P-C4' energy: -52.958
flat angles C4'-P-C4' energy: -65.756
flat angles P-C4'-P energy: -39.194
tors. eta vs tors. theta energy: -99.739
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: 6, replica: 10
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -1116.249949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.249949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.376335 (E_RNA)
where:
Base-Base interactions energy: -791.085
where: short stacking energy: -330.662
Base-Backbone interact. energy: -2.216
local terms energy: -325.075924
where:
bonds (distance) C4'-P energy: -53.934
bonds (distance) P-C4' energy: -61.282
flat angles C4'-P-C4' energy: -67.459
flat angles P-C4'-P energy: -47.029
tors. eta vs tors. theta energy: -95.372
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: 7, replica: 5
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -1090.000526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.000526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.262219 (E_RNA)
where:
Base-Base interactions energy: -775.821
where: short stacking energy: -319.956
Base-Backbone interact. energy: -0.727
local terms energy: -314.714394
where:
bonds (distance) C4'-P energy: -55.204
bonds (distance) P-C4' energy: -56.122
flat angles C4'-P-C4' energy: -59.002
flat angles P-C4'-P energy: -48.101
tors. eta vs tors. theta energy: -96.286
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -1039.823385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.823385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.374787 (E_RNA)
where:
Base-Base interactions energy: -762.988
where: short stacking energy: -311.692
Base-Backbone interact. energy: -1.456
local terms energy: -276.931249
where:
bonds (distance) C4'-P energy: -42.450
bonds (distance) P-C4' energy: -40.449
flat angles C4'-P-C4' energy: -60.953
flat angles P-C4'-P energy: -47.397
tors. eta vs tors. theta energy: -85.682
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -1046.378326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.378326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.258128 (E_RNA)
where:
Base-Base interactions energy: -760.409
where: short stacking energy: -310.686
Base-Backbone interact. energy: 1.655
local terms energy: -288.503603
where:
bonds (distance) C4'-P energy: -46.479
bonds (distance) P-C4' energy: -45.208
flat angles C4'-P-C4' energy: -69.683
flat angles P-C4'-P energy: -44.080
tors. eta vs tors. theta energy: -83.053
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: 10, replica: 8
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -1003.324076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.324076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.588312 (E_RNA)
where:
Base-Base interactions energy: -735.945
where: short stacking energy: -296.905
Base-Backbone interact. energy: -1.028
local terms energy: -274.615283
where:
bonds (distance) C4'-P energy: -37.002
bonds (distance) P-C4' energy: -49.119
flat angles C4'-P-C4' energy: -70.366
flat angles P-C4'-P energy: -35.648
tors. eta vs tors. theta energy: -82.480
Dist. restrs. and SS energy: 8.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1283.370706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.370706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.637252 (E_RNA)
where:
Base-Base interactions energy: -926.674
where: short stacking energy: -385.170
Base-Backbone interact. energy: -1.145
local terms energy: -355.818735
where:
bonds (distance) C4'-P energy: -58.444
bonds (distance) P-C4' energy: -66.474
flat angles C4'-P-C4' energy: -74.522
flat angles P-C4'-P energy: -50.292
tors. eta vs tors. theta energy: -106.086
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1238.149358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.149358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.318388 (E_RNA)
where:
Base-Base interactions energy: -875.354
where: short stacking energy: -376.005
Base-Backbone interact. energy: -0.447
local terms energy: -363.517723
where:
bonds (distance) C4'-P energy: -58.779
bonds (distance) P-C4' energy: -63.998
flat angles C4'-P-C4' energy: -80.387
flat angles P-C4'-P energy: -46.743
tors. eta vs tors. theta energy: -113.612
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -1226.016523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.016523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.666734 (E_RNA)
where:
Base-Base interactions energy: -883.380
where: short stacking energy: -346.066
Base-Backbone interact. energy: -1.371
local terms energy: -341.916295
where:
bonds (distance) C4'-P energy: -59.685
bonds (distance) P-C4' energy: -56.591
flat angles C4'-P-C4' energy: -69.699
flat angles P-C4'-P energy: -46.736
tors. eta vs tors. theta energy: -109.205
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -1180.571127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.571127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.269740 (E_RNA)
where:
Base-Base interactions energy: -838.200
where: short stacking energy: -348.552
Base-Backbone interact. energy: -0.120
local terms energy: -342.949696
where:
bonds (distance) C4'-P energy: -55.457
bonds (distance) P-C4' energy: -65.047
flat angles C4'-P-C4' energy: -60.378
flat angles P-C4'-P energy: -50.291
tors. eta vs tors. theta energy: -111.777
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: 5, replica: 4
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -1165.480498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.480498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.573481 (E_RNA)
where:
Base-Base interactions energy: -837.370
where: short stacking energy: -358.966
Base-Backbone interact. energy: -1.226
local terms energy: -327.977015
where:
bonds (distance) C4'-P energy: -61.349
bonds (distance) P-C4' energy: -48.999
flat angles C4'-P-C4' energy: -67.680
flat angles P-C4'-P energy: -42.926
tors. eta vs tors. theta energy: -107.024
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -1102.543322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.543322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.439333 (E_RNA)
where:
Base-Base interactions energy: -803.731
where: short stacking energy: -347.905
Base-Backbone interact. energy: -1.365
local terms energy: -298.343539
where:
bonds (distance) C4'-P energy: -51.826
bonds (distance) P-C4' energy: -48.441
flat angles C4'-P-C4' energy: -61.883
flat angles P-C4'-P energy: -41.574
tors. eta vs tors. theta energy: -94.620
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: 7, replica: 10
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -1098.028613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.028613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.020545 (E_RNA)
where:
Base-Base interactions energy: -794.865
where: short stacking energy: -330.292
Base-Backbone interact. energy: 7.856
local terms energy: -314.011729
where:
bonds (distance) C4'-P energy: -48.481
bonds (distance) P-C4' energy: -56.074
flat angles C4'-P-C4' energy: -67.204
flat angles P-C4'-P energy: -48.899
tors. eta vs tors. theta energy: -93.353
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: 8, replica: 1
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -1054.395884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.395884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.018265 (E_RNA)
where:
Base-Base interactions energy: -761.611
where: short stacking energy: -308.760
Base-Backbone interact. energy: -1.695
local terms energy: -291.713028
where:
bonds (distance) C4'-P energy: -52.985
bonds (distance) P-C4' energy: -48.382
flat angles C4'-P-C4' energy: -70.743
flat angles P-C4'-P energy: -35.792
tors. eta vs tors. theta energy: -83.811
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: 9, replica: 9
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -1035.232831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.232831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.691949 (E_RNA)
where:
Base-Base interactions energy: -767.872
where: short stacking energy: -317.218
Base-Backbone interact. energy: 4.287
local terms energy: -273.106328
where:
bonds (distance) C4'-P energy: -40.267
bonds (distance) P-C4' energy: -48.289
flat angles C4'-P-C4' energy: -58.596
flat angles P-C4'-P energy: -38.428
tors. eta vs tors. theta energy: -87.526
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: 10, replica: 8
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -969.912801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.912801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.432725 (E_RNA)
where:
Base-Base interactions energy: -705.773
where: short stacking energy: -298.725
Base-Backbone interact. energy: -1.314
local terms energy: -268.346252
where:
bonds (distance) C4'-P energy: -36.212
bonds (distance) P-C4' energy: -48.715
flat angles C4'-P-C4' energy: -59.996
flat angles P-C4'-P energy: -37.477
tors. eta vs tors. theta energy: -85.947
Dist. restrs. and SS energy: 5.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1268.123585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.123585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.919867 (E_RNA)
where:
Base-Base interactions energy: -899.289
where: short stacking energy: -389.626
Base-Backbone interact. energy: -0.544
local terms energy: -369.086494
where:
bonds (distance) C4'-P energy: -65.536
bonds (distance) P-C4' energy: -71.895
flat angles C4'-P-C4' energy: -74.694
flat angles P-C4'-P energy: -44.764
tors. eta vs tors. theta energy: -112.198
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: 2, replica: 7
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1266.937398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.937398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.700658 (E_RNA)
where:
Base-Base interactions energy: -922.794
where: short stacking energy: -382.861
Base-Backbone interact. energy: -2.231
local terms energy: -342.675691
where:
bonds (distance) C4'-P energy: -51.331
bonds (distance) P-C4' energy: -65.601
flat angles C4'-P-C4' energy: -71.594
flat angles P-C4'-P energy: -47.943
tors. eta vs tors. theta energy: -106.206
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: 3
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -1231.806456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.806456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.415518 (E_RNA)
where:
Base-Base interactions energy: -883.902
where: short stacking energy: -365.173
Base-Backbone interact. energy: -0.959
local terms energy: -347.554862
where:
bonds (distance) C4'-P energy: -59.105
bonds (distance) P-C4' energy: -59.045
flat angles C4'-P-C4' energy: -69.494
flat angles P-C4'-P energy: -48.777
tors. eta vs tors. theta energy: -111.134
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: 378
Temperature: 1.050000
Total energy: -1194.823782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.823782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.307612 (E_RNA)
where:
Base-Base interactions energy: -861.307
where: short stacking energy: -366.432
Base-Backbone interact. energy: -1.114
local terms energy: -332.886898
where:
bonds (distance) C4'-P energy: -49.728
bonds (distance) P-C4' energy: -69.261
flat angles C4'-P-C4' energy: -66.307
flat angles P-C4'-P energy: -40.820
tors. eta vs tors. theta energy: -106.771
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: 5
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -1141.905051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.905051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.798468 (E_RNA)
where:
Base-Base interactions energy: -829.104
where: short stacking energy: -342.703
Base-Backbone interact. energy: -0.149
local terms energy: -313.545463
where:
bonds (distance) C4'-P energy: -50.665
bonds (distance) P-C4' energy: -55.886
flat angles C4'-P-C4' energy: -70.256
flat angles P-C4'-P energy: -42.069
tors. eta vs tors. theta energy: -94.670
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: 378
Temperature: 1.150000
Total energy: -1154.280221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.280221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.613136 (E_RNA)
where:
Base-Base interactions energy: -833.663
where: short stacking energy: -354.484
Base-Backbone interact. energy: -1.007
local terms energy: -319.943748
where:
bonds (distance) C4'-P energy: -56.003
bonds (distance) P-C4' energy: -48.548
flat angles C4'-P-C4' energy: -64.733
flat angles P-C4'-P energy: -46.677
tors. eta vs tors. theta energy: -103.982
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: 7, replica: 10
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -1094.106506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.106506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.195131 (E_RNA)
where:
Base-Base interactions energy: -792.465
where: short stacking energy: -315.505
Base-Backbone interact. energy: -0.317
local terms energy: -302.412779
where:
bonds (distance) C4'-P energy: -55.885
bonds (distance) P-C4' energy: -45.007
flat angles C4'-P-C4' energy: -63.155
flat angles P-C4'-P energy: -46.092
tors. eta vs tors. theta energy: -92.274
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: 1
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -1095.416238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.416238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.133487 (E_RNA)
where:
Base-Base interactions energy: -805.790
where: short stacking energy: -326.730
Base-Backbone interact. energy: 1.347
local terms energy: -292.689928
where:
bonds (distance) C4'-P energy: -48.873
bonds (distance) P-C4' energy: -54.157
flat angles C4'-P-C4' energy: -51.329
flat angles P-C4'-P energy: -49.116
tors. eta vs tors. theta energy: -89.215
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: 9, replica: 8
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -1001.989451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.989451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.032201 (E_RNA)
where:
Base-Base interactions energy: -734.065
where: short stacking energy: -305.846
Base-Backbone interact. energy: -0.250
local terms energy: -273.717225
where:
bonds (distance) C4'-P energy: -39.211
bonds (distance) P-C4' energy: -53.448
flat angles C4'-P-C4' energy: -60.131
flat angles P-C4'-P energy: -38.465
tors. eta vs tors. theta energy: -82.462
Dist. restrs. and SS energy: 6.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -977.350126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.350126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.748168 (E_RNA)
where:
Base-Base interactions energy: -704.762
where: short stacking energy: -287.619
Base-Backbone interact. energy: 0.621
local terms energy: -282.607100
where:
bonds (distance) C4'-P energy: -56.764
bonds (distance) P-C4' energy: -53.512
flat angles C4'-P-C4' energy: -48.028
flat angles P-C4'-P energy: -44.252
tors. eta vs tors. theta energy: -80.051
Dist. restrs. and SS energy: 9.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1269.168081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.168081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.335973 (E_RNA)
where:
Base-Base interactions energy: -887.631
where: short stacking energy: -377.463
Base-Backbone interact. energy: -1.561
local terms energy: -380.144249
where:
bonds (distance) C4'-P energy: -65.606
bonds (distance) P-C4' energy: -64.976
flat angles C4'-P-C4' energy: -78.596
flat angles P-C4'-P energy: -58.145
tors. eta vs tors. theta energy: -112.821
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -1238.537516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.537516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.401238 (E_RNA)
where:
Base-Base interactions energy: -903.872
where: short stacking energy: -373.022
Base-Backbone interact. energy: -0.489
local terms energy: -335.040367
where:
bonds (distance) C4'-P energy: -51.361
bonds (distance) P-C4' energy: -58.283
flat angles C4'-P-C4' energy: -69.639
flat angles P-C4'-P energy: -48.151
tors. eta vs tors. theta energy: -107.607
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -1250.486500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.486500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.421865 (E_RNA)
where:
Base-Base interactions energy: -911.448
where: short stacking energy: -383.441
Base-Backbone interact. energy: 0.652
local terms energy: -340.625820
where:
bonds (distance) C4'-P energy: -57.159
bonds (distance) P-C4' energy: -62.247
flat angles C4'-P-C4' energy: -66.868
flat angles P-C4'-P energy: -46.559
tors. eta vs tors. theta energy: -107.793
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: 6
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -1189.871837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.871837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.413396 (E_RNA)
where:
Base-Base interactions energy: -849.351
where: short stacking energy: -353.456
Base-Backbone interact. energy: -0.469
local terms energy: -340.593437
where:
bonds (distance) C4'-P energy: -56.809
bonds (distance) P-C4' energy: -56.344
flat angles C4'-P-C4' energy: -73.376
flat angles P-C4'-P energy: -51.210
tors. eta vs tors. theta energy: -102.855
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: 5
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -1119.870415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.870415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.784785 (E_RNA)
where:
Base-Base interactions energy: -803.799
where: short stacking energy: -353.334
Base-Backbone interact. energy: -0.450
local terms energy: -316.535093
where:
bonds (distance) C4'-P energy: -60.908
bonds (distance) P-C4' energy: -50.789
flat angles C4'-P-C4' energy: -63.996
flat angles P-C4'-P energy: -45.760
tors. eta vs tors. theta energy: -95.083
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: 6, replica: 4
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -1145.074797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.074797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.182705 (E_RNA)
where:
Base-Base interactions energy: -823.313
where: short stacking energy: -340.938
Base-Backbone interact. energy: -0.774
local terms energy: -322.095994
where:
bonds (distance) C4'-P energy: -56.574
bonds (distance) P-C4' energy: -50.521
flat angles C4'-P-C4' energy: -63.248
flat angles P-C4'-P energy: -49.164
tors. eta vs tors. theta energy: -102.589
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: 7, replica: 10
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -1120.264740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.264740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.695742 (E_RNA)
where:
Base-Base interactions energy: -802.210
where: short stacking energy: -334.252
Base-Backbone interact. energy: 0.086
local terms energy: -319.572310
where:
bonds (distance) C4'-P energy: -54.333
bonds (distance) P-C4' energy: -57.558
flat angles C4'-P-C4' energy: -66.086
flat angles P-C4'-P energy: -49.771
tors. eta vs tors. theta energy: -91.823
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -1038.896786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.896786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.265091 (E_RNA)
where:
Base-Base interactions energy: -760.882
where: short stacking energy: -330.688
Base-Backbone interact. energy: -1.226
local terms energy: -282.157253
where:
bonds (distance) C4'-P energy: -50.027
bonds (distance) P-C4' energy: -53.490
flat angles C4'-P-C4' energy: -51.690
flat angles P-C4'-P energy: -38.403
tors. eta vs tors. theta energy: -88.547
Dist. restrs. and SS energy: 5.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -1047.608580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.608580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.803668 (E_RNA)
where:
Base-Base interactions energy: -758.411
where: short stacking energy: -303.362
Base-Backbone interact. energy: -1.597
local terms energy: -288.795258
where:
bonds (distance) C4'-P energy: -53.419
bonds (distance) P-C4' energy: -46.269
flat angles C4'-P-C4' energy: -59.635
flat angles P-C4'-P energy: -39.386
tors. eta vs tors. theta energy: -90.086
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -1002.195767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.195767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.630531 (E_RNA)
where:
Base-Base interactions energy: -726.017
where: short stacking energy: -312.701
Base-Backbone interact. energy: -1.341
local terms energy: -281.273047
where:
bonds (distance) C4'-P energy: -45.607
bonds (distance) P-C4' energy: -47.722
flat angles C4'-P-C4' energy: -69.779
flat angles P-C4'-P energy: -34.889
tors. eta vs tors. theta energy: -83.276
Dist. restrs. and SS energy: 6.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1268.357197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.357197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.917392 (E_RNA)
where:
Base-Base interactions energy: -910.990
where: short stacking energy: -363.507
Base-Backbone interact. energy: 0.646
local terms energy: -358.573288
where:
bonds (distance) C4'-P energy: -58.676
bonds (distance) P-C4' energy: -64.539
flat angles C4'-P-C4' energy: -72.278
flat angles P-C4'-P energy: -52.973
tors. eta vs tors. theta energy: -110.108
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -1231.657938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.657938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.048182 (E_RNA)
where:
Base-Base interactions energy: -887.007
where: short stacking energy: -368.882
Base-Backbone interact. energy: -0.893
local terms energy: -344.147723
where:
bonds (distance) C4'-P energy: -63.615
bonds (distance) P-C4' energy: -59.582
flat angles C4'-P-C4' energy: -71.588
flat angles P-C4'-P energy: -47.451
tors. eta vs tors. theta energy: -101.911
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: 7
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -1251.517169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.517169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.143627 (E_RNA)
where:
Base-Base interactions energy: -904.600
where: short stacking energy: -374.896
Base-Backbone interact. energy: -0.492
local terms energy: -347.052020
where:
bonds (distance) C4'-P energy: -61.350
bonds (distance) P-C4' energy: -51.217
flat angles C4'-P-C4' energy: -75.634
flat angles P-C4'-P energy: -48.637
tors. eta vs tors. theta energy: -110.214
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: 6
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -1194.402836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.402836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.269606 (E_RNA)
where:
Base-Base interactions energy: -849.126
where: short stacking energy: -369.433
Base-Backbone interact. energy: -0.321
local terms energy: -345.822280
where:
bonds (distance) C4'-P energy: -56.602
bonds (distance) P-C4' energy: -60.342
flat angles C4'-P-C4' energy: -76.255
flat angles P-C4'-P energy: -48.639
tors. eta vs tors. theta energy: -103.984
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: 4
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -1176.731066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.731066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.758527 (E_RNA)
where:
Base-Base interactions energy: -854.796
where: short stacking energy: -368.632
Base-Backbone interact. energy: -0.149
local terms energy: -322.813462
where:
bonds (distance) C4'-P energy: -41.859
bonds (distance) P-C4' energy: -64.331
flat angles C4'-P-C4' energy: -65.642
flat angles P-C4'-P energy: -45.674
tors. eta vs tors. theta energy: -105.307
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: 5
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -1114.519176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.519176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.270160 (E_RNA)
where:
Base-Base interactions energy: -811.736
where: short stacking energy: -349.927
Base-Backbone interact. energy: 0.819
local terms energy: -304.353825
where:
bonds (distance) C4'-P energy: -41.140
bonds (distance) P-C4' energy: -58.704
flat angles C4'-P-C4' energy: -63.083
flat angles P-C4'-P energy: -46.226
tors. eta vs tors. theta energy: -95.201
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: 7, replica: 10
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -1080.552264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.552264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.799983 (E_RNA)
where:
Base-Base interactions energy: -795.495
where: short stacking energy: -320.289
Base-Backbone interact. energy: -0.256
local terms energy: -286.049138
where:
bonds (distance) C4'-P energy: -42.951
bonds (distance) P-C4' energy: -44.196
flat angles C4'-P-C4' energy: -60.960
flat angles P-C4'-P energy: -44.873
tors. eta vs tors. theta energy: -93.069
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: 8
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -1027.007103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.007103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.360130 (E_RNA)
where:
Base-Base interactions energy: -735.705
where: short stacking energy: -310.998
Base-Backbone interact. energy: -1.285
local terms energy: -296.369853
where:
bonds (distance) C4'-P energy: -43.468
bonds (distance) P-C4' energy: -53.058
flat angles C4'-P-C4' energy: -64.037
flat angles P-C4'-P energy: -45.658
tors. eta vs tors. theta energy: -90.149
Dist. restrs. and SS energy: 6.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -1076.572133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.572133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.310793 (E_RNA)
where:
Base-Base interactions energy: -793.603
where: short stacking energy: -328.989
Base-Backbone interact. energy: 2.166
local terms energy: -285.874327
where:
bonds (distance) C4'-P energy: -43.975
bonds (distance) P-C4' energy: -46.007
flat angles C4'-P-C4' energy: -59.290
flat angles P-C4'-P energy: -45.169
tors. eta vs tors. theta energy: -91.433
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -1022.190748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.190748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.034194 (E_RNA)
where:
Base-Base interactions energy: -745.693
where: short stacking energy: -307.144
Base-Backbone interact. energy: -3.032
local terms energy: -275.309213
where:
bonds (distance) C4'-P energy: -37.910
bonds (distance) P-C4' energy: -58.230
flat angles C4'-P-C4' energy: -66.197
flat angles P-C4'-P energy: -27.563
tors. eta vs tors. theta energy: -85.408
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1252.901547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.901547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.325889 (E_RNA)
where:
Base-Base interactions energy: -907.277
where: short stacking energy: -375.428
Base-Backbone interact. energy: -0.773
local terms energy: -345.275377
where:
bonds (distance) C4'-P energy: -58.507
bonds (distance) P-C4' energy: -57.475
flat angles C4'-P-C4' energy: -75.468
flat angles P-C4'-P energy: -48.431
tors. eta vs tors. theta energy: -105.393
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1264.704792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.704792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.591399 (E_RNA)
where:
Base-Base interactions energy: -910.428
where: short stacking energy: -389.717
Base-Backbone interact. energy: -1.483
local terms energy: -353.679981
where:
bonds (distance) C4'-P energy: -59.029
bonds (distance) P-C4' energy: -56.244
flat angles C4'-P-C4' energy: -70.963
flat angles P-C4'-P energy: -54.721
tors. eta vs tors. theta energy: -112.723
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: 381
Temperature: 1.000000
Total energy: -1224.304705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.304705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.035065 (E_RNA)
where:
Base-Base interactions energy: -873.291
where: short stacking energy: -370.995
Base-Backbone interact. energy: -0.967
local terms energy: -350.777092
where:
bonds (distance) C4'-P energy: -57.248
bonds (distance) P-C4' energy: -61.563
flat angles C4'-P-C4' energy: -74.959
flat angles P-C4'-P energy: -51.033
tors. eta vs tors. theta energy: -105.975
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -1193.258055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.258055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.966513 (E_RNA)
where:
Base-Base interactions energy: -861.028
where: short stacking energy: -359.867
Base-Backbone interact. energy: -0.028
local terms energy: -332.909964
where:
bonds (distance) C4'-P energy: -55.637
bonds (distance) P-C4' energy: -52.224
flat angles C4'-P-C4' energy: -63.977
flat angles P-C4'-P energy: -56.567
tors. eta vs tors. theta energy: -104.505
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -1176.059613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.059613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.958247 (E_RNA)
where:
Base-Base interactions energy: -857.448
where: short stacking energy: -349.569
Base-Backbone interact. energy: -0.560
local terms energy: -318.950547
where:
bonds (distance) C4'-P energy: -46.432
bonds (distance) P-C4' energy: -52.894
flat angles C4'-P-C4' energy: -66.637
flat angles P-C4'-P energy: -51.157
tors. eta vs tors. theta energy: -101.829
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: 6, replica: 5
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -1081.538030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.538030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.431855 (E_RNA)
where:
Base-Base interactions energy: -770.969
where: short stacking energy: -324.862
Base-Backbone interact. energy: 1.148
local terms energy: -316.610783
where:
bonds (distance) C4'-P energy: -50.325
bonds (distance) P-C4' energy: -66.689
flat angles C4'-P-C4' energy: -66.509
flat angles P-C4'-P energy: -40.255
tors. eta vs tors. theta energy: -92.832
Dist. restrs. and SS energy: 4.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -1087.678409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.678409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.827335 (E_RNA)
where:
Base-Base interactions energy: -785.766
where: short stacking energy: -336.379
Base-Backbone interact. energy: 0.650
local terms energy: -305.711865
where:
bonds (distance) C4'-P energy: -48.424
bonds (distance) P-C4' energy: -45.270
flat angles C4'-P-C4' energy: -66.939
flat angles P-C4'-P energy: -45.658
tors. eta vs tors. theta energy: -99.422
Dist. restrs. and SS energy: 3.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -1068.471195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.471195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.437888 (E_RNA)
where:
Base-Base interactions energy: -765.309
where: short stacking energy: -316.474
Base-Backbone interact. energy: 2.025
local terms energy: -308.153937
where:
bonds (distance) C4'-P energy: -54.259
bonds (distance) P-C4' energy: -57.507
flat angles C4'-P-C4' energy: -68.263
flat angles P-C4'-P energy: -37.505
tors. eta vs tors. theta energy: -90.619
Dist. restrs. and SS energy: 2.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -1013.391848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.391848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.547806 (E_RNA)
where:
Base-Base interactions energy: -738.797
where: short stacking energy: -303.729
Base-Backbone interact. energy: -0.585
local terms energy: -276.165879
where:
bonds (distance) C4'-P energy: -45.954
bonds (distance) P-C4' energy: -46.451
flat angles C4'-P-C4' energy: -59.282
flat angles P-C4'-P energy: -40.840
tors. eta vs tors. theta energy: -83.639
Dist. restrs. and SS energy: 2.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -1002.003612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.003612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.303928 (E_RNA)
where:
Base-Base interactions energy: -734.874
where: short stacking energy: -299.427
Base-Backbone interact. energy: 1.649
local terms energy: -271.078962
where:
bonds (distance) C4'-P energy: -44.230
bonds (distance) P-C4' energy: -43.509
flat angles C4'-P-C4' energy: -62.663
flat angles P-C4'-P energy: -35.459
tors. eta vs tors. theta energy: -85.218
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: 1, replica: 7
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1279.630929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.630929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.393125 (E_RNA)
where:
Base-Base interactions energy: -928.601
where: short stacking energy: -374.069
Base-Backbone interact. energy: -1.373
local terms energy: -350.419395
where:
bonds (distance) C4'-P energy: -54.642
bonds (distance) P-C4' energy: -64.193
flat angles C4'-P-C4' energy: -74.182
flat angles P-C4'-P energy: -51.826
tors. eta vs tors. theta energy: -105.577
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1236.917935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.917935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.918652 (E_RNA)
where:
Base-Base interactions energy: -882.259
where: short stacking energy: -371.228
Base-Backbone interact. energy: -1.223
local terms energy: -354.436276
where:
bonds (distance) C4'-P energy: -52.390
bonds (distance) P-C4' energy: -64.280
flat angles C4'-P-C4' energy: -76.894
flat angles P-C4'-P energy: -49.176
tors. eta vs tors. theta energy: -111.697
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -1215.861044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.861044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.903109 (E_RNA)
where:
Base-Base interactions energy: -884.121
where: short stacking energy: -368.878
Base-Backbone interact. energy: -2.588
local terms energy: -330.194787
where:
bonds (distance) C4'-P energy: -58.016
bonds (distance) P-C4' energy: -49.697
flat angles C4'-P-C4' energy: -69.917
flat angles P-C4'-P energy: -42.547
tors. eta vs tors. theta energy: -110.017
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: 4, replica: 2
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -1208.106532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.106532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.042117 (E_RNA)
where:
Base-Base interactions energy: -860.502
where: short stacking energy: -362.194
Base-Backbone interact. energy: -0.693
local terms energy: -347.847306
where:
bonds (distance) C4'-P energy: -54.845
bonds (distance) P-C4' energy: -65.120
flat angles C4'-P-C4' energy: -71.418
flat angles P-C4'-P energy: -55.523
tors. eta vs tors. theta energy: -100.942
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: 5, replica: 4
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -1162.020669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.020669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.641982 (E_RNA)
where:
Base-Base interactions energy: -850.470
where: short stacking energy: -369.309
Base-Backbone interact. energy: -0.347
local terms energy: -311.824446
where:
bonds (distance) C4'-P energy: -52.273
bonds (distance) P-C4' energy: -58.182
flat angles C4'-P-C4' energy: -54.617
flat angles P-C4'-P energy: -41.449
tors. eta vs tors. theta energy: -105.303
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: 382
Temperature: 1.150000
Total energy: -1087.255687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.255687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.884436 (E_RNA)
where:
Base-Base interactions energy: -796.665
where: short stacking energy: -320.806
Base-Backbone interact. energy: 1.128
local terms energy: -292.347303
where:
bonds (distance) C4'-P energy: -48.617
bonds (distance) P-C4' energy: -51.153
flat angles C4'-P-C4' energy: -65.200
flat angles P-C4'-P energy: -40.728
tors. eta vs tors. theta energy: -86.650
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -1107.063957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.063957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.841307 (E_RNA)
where:
Base-Base interactions energy: -797.820
where: short stacking energy: -326.250
Base-Backbone interact. energy: 1.716
local terms energy: -312.737280
where:
bonds (distance) C4'-P energy: -44.210
bonds (distance) P-C4' energy: -66.192
flat angles C4'-P-C4' energy: -68.675
flat angles P-C4'-P energy: -40.217
tors. eta vs tors. theta energy: -93.444
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -1058.253905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.253905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.996588 (E_RNA)
where:
Base-Base interactions energy: -773.047
where: short stacking energy: -313.288
Base-Backbone interact. energy: 0.202
local terms energy: -288.151329
where:
bonds (distance) C4'-P energy: -49.327
bonds (distance) P-C4' energy: -46.909
flat angles C4'-P-C4' energy: -63.808
flat angles P-C4'-P energy: -40.545
tors. eta vs tors. theta energy: -87.563
Dist. restrs. and SS energy: 2.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -1018.061575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.061575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.498878 (E_RNA)
where:
Base-Base interactions energy: -761.359
where: short stacking energy: -329.698
Base-Backbone interact. energy: -0.212
local terms energy: -260.928067
where:
bonds (distance) C4'-P energy: -39.550
bonds (distance) P-C4' energy: -40.574
flat angles C4'-P-C4' energy: -63.985
flat angles P-C4'-P energy: -33.736
tors. eta vs tors. theta energy: -83.083
Dist. restrs. and SS energy: 4.437 (S_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: 382
Temperature: 1.350000
Total energy: -1033.150528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.150528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.280741 (E_RNA)
where:
Base-Base interactions energy: -739.603
where: short stacking energy: -302.568
Base-Backbone interact. energy: 0.865
local terms energy: -297.543098
where:
bonds (distance) C4'-P energy: -57.940
bonds (distance) P-C4' energy: -44.132
flat angles C4'-P-C4' energy: -66.440
flat angles P-C4'-P energy: -36.391
tors. eta vs tors. theta energy: -92.640
Dist. restrs. and SS energy: 3.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1274.018575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.018575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.893181 (E_RNA)
where:
Base-Base interactions energy: -916.556
where: short stacking energy: -375.799
Base-Backbone interact. energy: -1.423
local terms energy: -356.914454
where:
bonds (distance) C4'-P energy: -59.793
bonds (distance) P-C4' energy: -66.045
flat angles C4'-P-C4' energy: -70.900
flat angles P-C4'-P energy: -51.180
tors. eta vs tors. theta energy: -108.996
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: 2, replica: 3
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -1251.658212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.658212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.808010 (E_RNA)
where:
Base-Base interactions energy: -891.241
where: short stacking energy: -367.637
Base-Backbone interact. energy: -0.294
local terms energy: -360.272906
where:
bonds (distance) C4'-P energy: -71.169
bonds (distance) P-C4' energy: -56.030
flat angles C4'-P-C4' energy: -71.908
flat angles P-C4'-P energy: -51.845
tors. eta vs tors. theta energy: -109.321
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: 6
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -1204.496353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.496353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.471529 (E_RNA)
where:
Base-Base interactions energy: -843.492
where: short stacking energy: -353.045
Base-Backbone interact. energy: -1.008
local terms energy: -360.971711
where:
bonds (distance) C4'-P energy: -66.073
bonds (distance) P-C4' energy: -61.302
flat angles C4'-P-C4' energy: -74.080
flat angles P-C4'-P energy: -53.957
tors. eta vs tors. theta energy: -105.559
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: 4, replica: 4
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -1200.567158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.567158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.250497 (E_RNA)
where:
Base-Base interactions energy: -849.339
where: short stacking energy: -355.469
Base-Backbone interact. energy: 0.661
local terms energy: -352.572123
where:
bonds (distance) C4'-P energy: -62.790
bonds (distance) P-C4' energy: -66.893
flat angles C4'-P-C4' energy: -74.277
flat angles P-C4'-P energy: -46.735
tors. eta vs tors. theta energy: -101.879
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: 383
Temperature: 1.100000
Total energy: -1176.510873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.510873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.379622 (E_RNA)
where:
Base-Base interactions energy: -843.860
where: short stacking energy: -351.113
Base-Backbone interact. energy: -1.684
local terms energy: -333.835470
where:
bonds (distance) C4'-P energy: -55.555
bonds (distance) P-C4' energy: -51.207
flat angles C4'-P-C4' energy: -67.144
flat angles P-C4'-P energy: -45.020
tors. eta vs tors. theta energy: -114.910
Dist. restrs. and SS energy: 2.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -1123.933994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.933994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.526818 (E_RNA)
where:
Base-Base interactions energy: -809.999
where: short stacking energy: -334.505
Base-Backbone interact. energy: 2.735
local terms energy: -318.262558
where:
bonds (distance) C4'-P energy: -57.753
bonds (distance) P-C4' energy: -46.715
flat angles C4'-P-C4' energy: -66.725
flat angles P-C4'-P energy: -54.237
tors. eta vs tors. theta energy: -92.833
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: 7, replica: 5
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -1075.862863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.862863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.494354 (E_RNA)
where:
Base-Base interactions energy: -769.735
where: short stacking energy: -326.797
Base-Backbone interact. energy: 0.890
local terms energy: -308.649110
where:
bonds (distance) C4'-P energy: -50.708
bonds (distance) P-C4' energy: -62.612
flat angles C4'-P-C4' energy: -57.800
flat angles P-C4'-P energy: -44.727
tors. eta vs tors. theta energy: -92.802
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -1011.464671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.464671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.845962 (E_RNA)
where:
Base-Base interactions energy: -716.337
where: short stacking energy: -309.705
Base-Backbone interact. energy: -0.814
local terms energy: -301.695338
where:
bonds (distance) C4'-P energy: -56.764
bonds (distance) P-C4' energy: -53.371
flat angles C4'-P-C4' energy: -71.076
flat angles P-C4'-P energy: -32.614
tors. eta vs tors. theta energy: -87.870
Dist. restrs. and SS energy: 7.381 (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: 383
Temperature: 1.300000
Total energy: -1031.268662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.268662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.517784 (E_RNA)
where:
Base-Base interactions energy: -748.583
where: short stacking energy: -300.341
Base-Backbone interact. energy: -0.774
local terms energy: -283.160626
where:
bonds (distance) C4'-P energy: -46.604
bonds (distance) P-C4' energy: -51.107
flat angles C4'-P-C4' energy: -61.342
flat angles P-C4'-P energy: -36.846
tors. eta vs tors. theta energy: -87.261
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -1007.936740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.936740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.452774 (E_RNA)
where:
Base-Base interactions energy: -736.386
where: short stacking energy: -299.461
Base-Backbone interact. energy: 0.108
local terms energy: -273.174285
where:
bonds (distance) C4'-P energy: -46.374
bonds (distance) P-C4' energy: -44.473
flat angles C4'-P-C4' energy: -60.411
flat angles P-C4'-P energy: -38.498
tors. eta vs tors. theta energy: -83.418
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1279.817389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.817389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.385208 (E_RNA)
where:
Base-Base interactions energy: -926.788
where: short stacking energy: -389.855
Base-Backbone interact. energy: -1.425
local terms energy: -352.172101
where:
bonds (distance) C4'-P energy: -63.244
bonds (distance) P-C4' energy: -61.816
flat angles C4'-P-C4' energy: -68.520
flat angles P-C4'-P energy: -50.254
tors. eta vs tors. theta energy: -108.339
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: 3
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -1224.910314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.910314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.839840 (E_RNA)
where:
Base-Base interactions energy: -883.214
where: short stacking energy: -370.298
Base-Backbone interact. energy: -0.967
local terms energy: -341.658928
where:
bonds (distance) C4'-P energy: -65.741
bonds (distance) P-C4' energy: -55.265
flat angles C4'-P-C4' energy: -67.810
flat angles P-C4'-P energy: -45.486
tors. eta vs tors. theta energy: -107.356
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: 6
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -1225.422007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.422007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.834734 (E_RNA)
where:
Base-Base interactions energy: -873.205
where: short stacking energy: -372.096
Base-Backbone interact. energy: -0.016
local terms energy: -353.614483
where:
bonds (distance) C4'-P energy: -56.509
bonds (distance) P-C4' energy: -59.832
flat angles C4'-P-C4' energy: -71.608
flat angles P-C4'-P energy: -54.046
tors. eta vs tors. theta energy: -111.619
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -1195.805332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.805332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.464057 (E_RNA)
where:
Base-Base interactions energy: -859.771
where: short stacking energy: -357.011
Base-Backbone interact. energy: -0.864
local terms energy: -335.828895
where:
bonds (distance) C4'-P energy: -56.108
bonds (distance) P-C4' energy: -55.684
flat angles C4'-P-C4' energy: -74.724
flat angles P-C4'-P energy: -47.145
tors. eta vs tors. theta energy: -102.168
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: 5, replica: 10
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -1150.155788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.155788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.621013 (E_RNA)
where:
Base-Base interactions energy: -840.725
where: short stacking energy: -344.949
Base-Backbone interact. energy: 2.112
local terms energy: -313.008469
where:
bonds (distance) C4'-P energy: -57.587
bonds (distance) P-C4' energy: -50.010
flat angles C4'-P-C4' energy: -67.045
flat angles P-C4'-P energy: -41.508
tors. eta vs tors. theta energy: -96.860
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -1171.914376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.914376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.405653 (E_RNA)
where:
Base-Base interactions energy: -842.569
where: short stacking energy: -358.435
Base-Backbone interact. energy: -0.803
local terms energy: -330.033671
where:
bonds (distance) C4'-P energy: -49.189
bonds (distance) P-C4' energy: -56.712
flat angles C4'-P-C4' energy: -68.830
flat angles P-C4'-P energy: -45.209
tors. eta vs tors. theta energy: -110.094
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: 7, replica: 8
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -1057.398934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.398934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.382057 (E_RNA)
where:
Base-Base interactions energy: -772.046
where: short stacking energy: -336.018
Base-Backbone interact. energy: -1.029
local terms energy: -294.306864
where:
bonds (distance) C4'-P energy: -45.380
bonds (distance) P-C4' energy: -59.375
flat angles C4'-P-C4' energy: -66.400
flat angles P-C4'-P energy: -34.922
tors. eta vs tors. theta energy: -88.229
Dist. restrs. and SS energy: 9.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -1050.322718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.322718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.754236 (E_RNA)
where:
Base-Base interactions energy: -763.748
where: short stacking energy: -316.929
Base-Backbone interact. energy: -0.501
local terms energy: -287.504751
where:
bonds (distance) C4'-P energy: -51.601
bonds (distance) P-C4' energy: -49.208
flat angles C4'-P-C4' energy: -61.724
flat angles P-C4'-P energy: -43.137
tors. eta vs tors. theta energy: -81.835
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -1046.700186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.700186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.703450 (E_RNA)
where:
Base-Base interactions energy: -751.999
where: short stacking energy: -310.707
Base-Backbone interact. energy: -2.163
local terms energy: -294.541980
where:
bonds (distance) C4'-P energy: -48.234
bonds (distance) P-C4' energy: -48.273
flat angles C4'-P-C4' energy: -65.032
flat angles P-C4'-P energy: -41.135
tors. eta vs tors. theta energy: -91.869
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: 10, replica: 9
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -1010.710407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.710407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.419610 (E_RNA)
where:
Base-Base interactions energy: -740.195
where: short stacking energy: -292.099
Base-Backbone interact. energy: -0.599
local terms energy: -271.625900
where:
bonds (distance) C4'-P energy: -43.218
bonds (distance) P-C4' energy: -51.740
flat angles C4'-P-C4' energy: -56.707
flat angles P-C4'-P energy: -31.855
tors. eta vs tors. theta energy: -88.105
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: 385
Temperature: 0.900000
Total energy: -1272.796597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.796597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.472661 (E_RNA)
where:
Base-Base interactions energy: -914.692
where: short stacking energy: -384.906
Base-Backbone interact. energy: -0.660
local terms energy: -358.121091
where:
bonds (distance) C4'-P energy: -60.829
bonds (distance) P-C4' energy: -63.953
flat angles C4'-P-C4' energy: -70.326
flat angles P-C4'-P energy: -50.609
tors. eta vs tors. theta energy: -112.404
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: 6
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -1232.037981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.037981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.394136 (E_RNA)
where:
Base-Base interactions energy: -879.578
where: short stacking energy: -374.943
Base-Backbone interact. energy: -0.388
local terms energy: -352.428271
where:
bonds (distance) C4'-P energy: -56.926
bonds (distance) P-C4' energy: -65.582
flat angles C4'-P-C4' energy: -71.491
flat angles P-C4'-P energy: -48.898
tors. eta vs tors. theta energy: -109.530
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -1213.944105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.944105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.435335 (E_RNA)
where:
Base-Base interactions energy: -876.815
where: short stacking energy: -381.331
Base-Backbone interact. energy: -1.253
local terms energy: -337.366633
where:
bonds (distance) C4'-P energy: -60.437
bonds (distance) P-C4' energy: -62.782
flat angles C4'-P-C4' energy: -69.182
flat angles P-C4'-P energy: -44.957
tors. eta vs tors. theta energy: -100.009
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: 4, replica: 10
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -1156.937237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.937237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.168865 (E_RNA)
where:
Base-Base interactions energy: -825.269
where: short stacking energy: -332.901
Base-Backbone interact. energy: -0.529
local terms energy: -332.371130
where:
bonds (distance) C4'-P energy: -62.270
bonds (distance) P-C4' energy: -56.314
flat angles C4'-P-C4' energy: -64.818
flat angles P-C4'-P energy: -48.064
tors. eta vs tors. theta energy: -100.906
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: 5, replica: 4
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -1184.791473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.791473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.007454 (E_RNA)
where:
Base-Base interactions energy: -838.496
where: short stacking energy: -349.737
Base-Backbone interact. energy: 0.939
local terms energy: -348.450092
where:
bonds (distance) C4'-P energy: -56.888
bonds (distance) P-C4' energy: -63.421
flat angles C4'-P-C4' energy: -75.123
flat angles P-C4'-P energy: -51.015
tors. eta vs tors. theta energy: -102.004
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -1160.940978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.940978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.387265 (E_RNA)
where:
Base-Base interactions energy: -839.050
where: short stacking energy: -358.421
Base-Backbone interact. energy: -0.794
local terms energy: -322.542785
where:
bonds (distance) C4'-P energy: -48.984
bonds (distance) P-C4' energy: -54.725
flat angles C4'-P-C4' energy: -72.627
flat angles P-C4'-P energy: -42.611
tors. eta vs tors. theta energy: -103.595
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: 7, replica: 8
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -1045.174065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.174065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.057400 (E_RNA)
where:
Base-Base interactions energy: -755.330
where: short stacking energy: -333.319
Base-Backbone interact. energy: 3.244
local terms energy: -299.971338
where:
bonds (distance) C4'-P energy: -52.417
bonds (distance) P-C4' energy: -50.039
flat angles C4'-P-C4' energy: -59.618
flat angles P-C4'-P energy: -47.056
tors. eta vs tors. theta energy: -90.841
Dist. restrs. and SS energy: 6.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -1069.017998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.017998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.837431 (E_RNA)
where:
Base-Base interactions energy: -770.592
where: short stacking energy: -327.701
Base-Backbone interact. energy: -0.858
local terms energy: -299.387604
where:
bonds (distance) C4'-P energy: -53.623
bonds (distance) P-C4' energy: -56.005
flat angles C4'-P-C4' energy: -60.915
flat angles P-C4'-P energy: -39.962
tors. eta vs tors. theta energy: -88.881
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -993.631402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.631402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.429688 (E_RNA)
where:
Base-Base interactions energy: -745.419
where: short stacking energy: -306.359
Base-Backbone interact. energy: -0.333
local terms energy: -249.676969
where:
bonds (distance) C4'-P energy: -40.834
bonds (distance) P-C4' energy: -40.871
flat angles C4'-P-C4' energy: -56.132
flat angles P-C4'-P energy: -28.598
tors. eta vs tors. theta energy: -83.243
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -1005.529705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.529705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.839177 (E_RNA)
where:
Base-Base interactions energy: -717.654
where: short stacking energy: -289.677
Base-Backbone interact. energy: 0.286
local terms energy: -290.470372
where:
bonds (distance) C4'-P energy: -53.304
bonds (distance) P-C4' energy: -59.387
flat angles C4'-P-C4' energy: -61.063
flat angles P-C4'-P energy: -33.914
tors. eta vs tors. theta energy: -82.803
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: 6
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1264.760991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.760991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.332570 (E_RNA)
where:
Base-Base interactions energy: -894.749
where: short stacking energy: -387.781
Base-Backbone interact. energy: -0.829
local terms energy: -369.754950
where:
bonds (distance) C4'-P energy: -58.664
bonds (distance) P-C4' energy: -63.356
flat angles C4'-P-C4' energy: -76.458
flat angles P-C4'-P energy: -56.281
tors. eta vs tors. theta energy: -114.995
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: 2, replica: 7
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -1261.772140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.772140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.279532 (E_RNA)
where:
Base-Base interactions energy: -927.860
where: short stacking energy: -378.744
Base-Backbone interact. energy: -0.547
local terms energy: -333.871858
where:
bonds (distance) C4'-P energy: -52.292
bonds (distance) P-C4' energy: -51.553
flat angles C4'-P-C4' energy: -71.172
flat angles P-C4'-P energy: -48.471
tors. eta vs tors. theta energy: -110.384
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: 3, replica: 3
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -1220.640777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.640777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.106676 (E_RNA)
where:
Base-Base interactions energy: -879.370
where: short stacking energy: -356.735
Base-Backbone interact. energy: -1.204
local terms energy: -340.532003
where:
bonds (distance) C4'-P energy: -58.464
bonds (distance) P-C4' energy: -58.688
flat angles C4'-P-C4' energy: -71.934
flat angles P-C4'-P energy: -53.575
tors. eta vs tors. theta energy: -97.871
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: 4, replica: 10
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -1164.124283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.124283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.201966 (E_RNA)
where:
Base-Base interactions energy: -845.473
where: short stacking energy: -337.227
Base-Backbone interact. energy: 0.229
local terms energy: -319.958244
where:
bonds (distance) C4'-P energy: -59.665
bonds (distance) P-C4' energy: -51.106
flat angles C4'-P-C4' energy: -64.807
flat angles P-C4'-P energy: -45.756
tors. eta vs tors. theta energy: -98.624
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: 5, replica: 4
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -1176.095815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.095815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.852089 (E_RNA)
where:
Base-Base interactions energy: -836.690
where: short stacking energy: -348.884
Base-Backbone interact. energy: -0.097
local terms energy: -341.065031
where:
bonds (distance) C4'-P energy: -54.347
bonds (distance) P-C4' energy: -61.400
flat angles C4'-P-C4' energy: -69.585
flat angles P-C4'-P energy: -52.426
tors. eta vs tors. theta energy: -103.307
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: 6, replica: 2
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -1157.078533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.078533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.365672 (E_RNA)
where:
Base-Base interactions energy: -840.945
where: short stacking energy: -362.178
Base-Backbone interact. energy: 0.340
local terms energy: -317.760042
where:
bonds (distance) C4'-P energy: -47.997
bonds (distance) P-C4' energy: -46.001
flat angles C4'-P-C4' energy: -69.167
flat angles P-C4'-P energy: -44.426
tors. eta vs tors. theta energy: -110.169
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: 7, replica: 8
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -1064.600683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.600683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.434115 (E_RNA)
where:
Base-Base interactions energy: -763.797
where: short stacking energy: -331.170
Base-Backbone interact. energy: -0.905
local terms energy: -308.731711
where:
bonds (distance) C4'-P energy: -59.138
bonds (distance) P-C4' energy: -52.314
flat angles C4'-P-C4' energy: -69.938
flat angles P-C4'-P energy: -45.824
tors. eta vs tors. theta energy: -81.518
Dist. restrs. and SS energy: 8.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -1063.378192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.378192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.402528 (E_RNA)
where:
Base-Base interactions energy: -767.224
where: short stacking energy: -315.427
Base-Backbone interact. energy: 2.106
local terms energy: -299.284411
where:
bonds (distance) C4'-P energy: -49.325
bonds (distance) P-C4' energy: -60.268
flat angles C4'-P-C4' energy: -62.073
flat angles P-C4'-P energy: -36.522
tors. eta vs tors. theta energy: -91.096
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: 9, replica: 9
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -1050.876429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.876429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.508411 (E_RNA)
where:
Base-Base interactions energy: -769.124
where: short stacking energy: -306.761
Base-Backbone interact. energy: -0.388
local terms energy: -281.995699
where:
bonds (distance) C4'-P energy: -38.903
bonds (distance) P-C4' energy: -56.317
flat angles C4'-P-C4' energy: -58.987
flat angles P-C4'-P energy: -36.737
tors. eta vs tors. theta energy: -91.053
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: 10, replica: 1
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -958.291162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.291162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.494686 (E_RNA)
where:
Base-Base interactions energy: -706.220
where: short stacking energy: -297.065
Base-Backbone interact. energy: 4.037
local terms energy: -260.312112
where:
bonds (distance) C4'-P energy: -40.949
bonds (distance) P-C4' energy: -49.384
flat angles C4'-P-C4' energy: -50.453
flat angles P-C4'-P energy: -37.697
tors. eta vs tors. theta energy: -81.830
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: 1, replica: 6
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1257.834516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.834516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.344152 (E_RNA)
where:
Base-Base interactions energy: -900.424
where: short stacking energy: -387.157
Base-Backbone interact. energy: 0.416
local terms energy: -358.335919
where:
bonds (distance) C4'-P energy: -59.556
bonds (distance) P-C4' energy: -61.745
flat angles C4'-P-C4' energy: -69.491
flat angles P-C4'-P energy: -53.034
tors. eta vs tors. theta energy: -114.510
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: 7
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1277.240141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.240141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.547443 (E_RNA)
where:
Base-Base interactions energy: -935.045
where: short stacking energy: -377.463
Base-Backbone interact. energy: -0.708
local terms energy: -341.794229
where:
bonds (distance) C4'-P energy: -49.978
bonds (distance) P-C4' energy: -62.366
flat angles C4'-P-C4' energy: -72.075
flat angles P-C4'-P energy: -49.065
tors. eta vs tors. theta energy: -108.310
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: 3
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -1221.109384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.109384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.808145 (E_RNA)
where:
Base-Base interactions energy: -886.095
where: short stacking energy: -358.214
Base-Backbone interact. energy: -0.539
local terms energy: -335.173679
where:
bonds (distance) C4'-P energy: -61.961
bonds (distance) P-C4' energy: -60.933
flat angles C4'-P-C4' energy: -61.381
flat angles P-C4'-P energy: -41.565
tors. eta vs tors. theta energy: -109.334
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: 10
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -1177.330109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.330109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.376073 (E_RNA)
where:
Base-Base interactions energy: -846.597
where: short stacking energy: -357.785
Base-Backbone interact. energy: 0.058
local terms energy: -331.837095
where:
bonds (distance) C4'-P energy: -53.329
bonds (distance) P-C4' energy: -55.097
flat angles C4'-P-C4' energy: -71.155
flat angles P-C4'-P energy: -48.941
tors. eta vs tors. theta energy: -103.315
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -1176.221003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.221003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.074944 (E_RNA)
where:
Base-Base interactions energy: -835.689
where: short stacking energy: -352.139
Base-Backbone interact. energy: -0.720
local terms energy: -340.665594
where:
bonds (distance) C4'-P energy: -60.142
bonds (distance) P-C4' energy: -59.471
flat angles C4'-P-C4' energy: -74.021
flat angles P-C4'-P energy: -43.778
tors. eta vs tors. theta energy: -103.253
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: 6, replica: 2
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -1168.054188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.054188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.868123 (E_RNA)
where:
Base-Base interactions energy: -841.117
where: short stacking energy: -349.937
Base-Backbone interact. energy: -0.130
local terms energy: -327.620673
where:
bonds (distance) C4'-P energy: -50.401
bonds (distance) P-C4' energy: -60.178
flat angles C4'-P-C4' energy: -62.891
flat angles P-C4'-P energy: -47.668
tors. eta vs tors. theta energy: -106.483
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: 8
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -1037.175080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.175080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.234647 (E_RNA)
where:
Base-Base interactions energy: -753.064
where: short stacking energy: -317.269
Base-Backbone interact. energy: 0.366
local terms energy: -289.537161
where:
bonds (distance) C4'-P energy: -49.558
bonds (distance) P-C4' energy: -51.235
flat angles C4'-P-C4' energy: -61.724
flat angles P-C4'-P energy: -41.071
tors. eta vs tors. theta energy: -85.949
Dist. restrs. and SS energy: 5.060 (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: 5
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -1094.698228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.698228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.655256 (E_RNA)
where:
Base-Base interactions energy: -799.638
where: short stacking energy: -335.901
Base-Backbone interact. energy: 0.725
local terms energy: -296.742682
where:
bonds (distance) C4'-P energy: -40.647
bonds (distance) P-C4' energy: -47.362
flat angles C4'-P-C4' energy: -64.959
flat angles P-C4'-P energy: -48.935
tors. eta vs tors. theta energy: -94.839
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: 9, replica: 9
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -1034.638981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.638981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.120681 (E_RNA)
where:
Base-Base interactions energy: -763.786
where: short stacking energy: -301.552
Base-Backbone interact. energy: -0.919
local terms energy: -271.415867
where:
bonds (distance) C4'-P energy: -42.661
bonds (distance) P-C4' energy: -60.573
flat angles C4'-P-C4' energy: -61.276
flat angles P-C4'-P energy: -29.118
tors. eta vs tors. theta energy: -77.788
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -977.044278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.044278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.606911 (E_RNA)
where:
Base-Base interactions energy: -709.871
where: short stacking energy: -289.350
Base-Backbone interact. energy: -0.819
local terms energy: -272.916801
where:
bonds (distance) C4'-P energy: -45.512
bonds (distance) P-C4' energy: -56.473
flat angles C4'-P-C4' energy: -57.257
flat angles P-C4'-P energy: -33.873
tors. eta vs tors. theta energy: -79.803
Dist. restrs. and SS energy: 6.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1257.794565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.794565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.444809 (E_RNA)
where:
Base-Base interactions energy: -896.452
where: short stacking energy: -392.114
Base-Backbone interact. energy: -0.093
local terms energy: -361.899953
where:
bonds (distance) C4'-P energy: -59.085
bonds (distance) P-C4' energy: -62.456
flat angles C4'-P-C4' energy: -70.997
flat angles P-C4'-P energy: -50.351
tors. eta vs tors. theta energy: -119.011
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: 2, replica: 7
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -1260.012704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.012704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.709979 (E_RNA)
where:
Base-Base interactions energy: -895.636
where: short stacking energy: -381.944
Base-Backbone interact. energy: -1.047
local terms energy: -364.026359
where:
bonds (distance) C4'-P energy: -65.327
bonds (distance) P-C4' energy: -64.610
flat angles C4'-P-C4' energy: -74.746
flat angles P-C4'-P energy: -48.789
tors. eta vs tors. theta energy: -110.555
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: 3, replica: 3
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -1207.567357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.567357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.559960 (E_RNA)
where:
Base-Base interactions energy: -862.035
where: short stacking energy: -362.866
Base-Backbone interact. energy: -0.180
local terms energy: -346.344989
where:
bonds (distance) C4'-P energy: -57.545
bonds (distance) P-C4' energy: -59.429
flat angles C4'-P-C4' energy: -71.809
flat angles P-C4'-P energy: -49.824
tors. eta vs tors. theta energy: -107.739
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: 4, replica: 10
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -1145.116766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.116766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.523296 (E_RNA)
where:
Base-Base interactions energy: -833.389
where: short stacking energy: -350.598
Base-Backbone interact. energy: -0.897
local terms energy: -312.237436
where:
bonds (distance) C4'-P energy: -56.210
bonds (distance) P-C4' energy: -46.737
flat angles C4'-P-C4' energy: -63.508
flat angles P-C4'-P energy: -51.246
tors. eta vs tors. theta energy: -94.537
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: 5, replica: 2
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -1187.320401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.320401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.876603 (E_RNA)
where:
Base-Base interactions energy: -850.286
where: short stacking energy: -364.684
Base-Backbone interact. energy: -0.103
local terms energy: -337.487664
where:
bonds (distance) C4'-P energy: -53.301
bonds (distance) P-C4' energy: -51.475
flat angles C4'-P-C4' energy: -70.668
flat angles P-C4'-P energy: -48.261
tors. eta vs tors. theta energy: -113.783
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: 4
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -1147.590693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.590693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.631471 (E_RNA)
where:
Base-Base interactions energy: -822.311
where: short stacking energy: -351.282
Base-Backbone interact. energy: -0.079
local terms energy: -326.241963
where:
bonds (distance) C4'-P energy: -58.060
bonds (distance) P-C4' energy: -55.096
flat angles C4'-P-C4' energy: -67.367
flat angles P-C4'-P energy: -48.462
tors. eta vs tors. theta energy: -97.258
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -1093.681595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.681595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.159105 (E_RNA)
where:
Base-Base interactions energy: -794.210
where: short stacking energy: -319.648
Base-Backbone interact. energy: -0.399
local terms energy: -299.550099
where:
bonds (distance) C4'-P energy: -51.827
bonds (distance) P-C4' energy: -51.513
flat angles C4'-P-C4' energy: -68.921
flat angles P-C4'-P energy: -36.707
tors. eta vs tors. theta energy: -90.583
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: 8
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -1015.770079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.770079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.730516 (E_RNA)
where:
Base-Base interactions energy: -727.081
where: short stacking energy: -298.240
Base-Backbone interact. energy: 0.665
local terms energy: -297.314370
where:
bonds (distance) C4'-P energy: -59.000
bonds (distance) P-C4' energy: -45.000
flat angles C4'-P-C4' energy: -70.432
flat angles P-C4'-P energy: -33.550
tors. eta vs tors. theta energy: -89.332
Dist. restrs. and SS energy: 7.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -1035.643639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.643639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.526107 (E_RNA)
where:
Base-Base interactions energy: -760.692
where: short stacking energy: -317.587
Base-Backbone interact. energy: -0.349
local terms energy: -278.485006
where:
bonds (distance) C4'-P energy: -38.688
bonds (distance) P-C4' energy: -55.871
flat angles C4'-P-C4' energy: -54.299
flat angles P-C4'-P energy: -36.293
tors. eta vs tors. theta energy: -93.334
Dist. restrs. and SS energy: 3.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -987.342042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.342042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.286241 (E_RNA)
where:
Base-Base interactions energy: -728.305
where: short stacking energy: -288.187
Base-Backbone interact. energy: 2.444
local terms energy: -266.424886
where:
bonds (distance) C4'-P energy: -54.409
bonds (distance) P-C4' energy: -51.748
flat angles C4'-P-C4' energy: -54.716
flat angles P-C4'-P energy: -29.572
tors. eta vs tors. theta energy: -75.980
Dist. restrs. and SS energy: 4.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1270.064061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.064061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.472866 (E_RNA)
where:
Base-Base interactions energy: -909.391
where: short stacking energy: -392.796
Base-Backbone interact. energy: -0.271
local terms energy: -360.810941
where:
bonds (distance) C4'-P energy: -54.054
bonds (distance) P-C4' energy: -68.859
flat angles C4'-P-C4' energy: -74.602
flat angles P-C4'-P energy: -49.373
tors. eta vs tors. theta energy: -113.923
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: 7
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -1267.389379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.389379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.918977 (E_RNA)
where:
Base-Base interactions energy: -909.908
where: short stacking energy: -380.464
Base-Backbone interact. energy: -1.169
local terms energy: -356.842197
where:
bonds (distance) C4'-P energy: -57.283
bonds (distance) P-C4' energy: -63.769
flat angles C4'-P-C4' energy: -74.222
flat angles P-C4'-P energy: -50.980
tors. eta vs tors. theta energy: -110.588
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: 3
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -1220.157961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.157961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.724723 (E_RNA)
where:
Base-Base interactions energy: -884.085
where: short stacking energy: -363.729
Base-Backbone interact. energy: -0.151
local terms energy: -336.488501
where:
bonds (distance) C4'-P energy: -56.127
bonds (distance) P-C4' energy: -55.398
flat angles C4'-P-C4' energy: -68.165
flat angles P-C4'-P energy: -57.666
tors. eta vs tors. theta energy: -99.131
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: 2
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -1201.021519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.021519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.095778 (E_RNA)
where:
Base-Base interactions energy: -847.469
where: short stacking energy: -349.228
Base-Backbone interact. energy: -1.572
local terms energy: -353.054287
where:
bonds (distance) C4'-P energy: -65.959
bonds (distance) P-C4' energy: -61.205
flat angles C4'-P-C4' energy: -69.582
flat angles P-C4'-P energy: -48.063
tors. eta vs tors. theta energy: -108.245
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: 10
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -1132.895074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.895074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.735267 (E_RNA)
where:
Base-Base interactions energy: -813.999
where: short stacking energy: -330.868
Base-Backbone interact. energy: -1.268
local terms energy: -319.467699
where:
bonds (distance) C4'-P energy: -51.238
bonds (distance) P-C4' energy: -58.918
flat angles C4'-P-C4' energy: -65.591
flat angles P-C4'-P energy: -50.126
tors. eta vs tors. theta energy: -93.596
Dist. restrs. and SS energy: 1.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -1146.846891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.846891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.200198 (E_RNA)
where:
Base-Base interactions energy: -845.821
where: short stacking energy: -345.652
Base-Backbone interact. energy: -0.513
local terms energy: -300.865737
where:
bonds (distance) C4'-P energy: -46.433
bonds (distance) P-C4' energy: -50.190
flat angles C4'-P-C4' energy: -59.912
flat angles P-C4'-P energy: -44.279
tors. eta vs tors. theta energy: -100.052
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -1097.622683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.622683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.325984 (E_RNA)
where:
Base-Base interactions energy: -793.897
where: short stacking energy: -342.969
Base-Backbone interact. energy: 4.615
local terms energy: -310.043458
where:
bonds (distance) C4'-P energy: -50.310
bonds (distance) P-C4' energy: -53.373
flat angles C4'-P-C4' energy: -64.721
flat angles P-C4'-P energy: -43.375
tors. eta vs tors. theta energy: -98.265
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: 9
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -1061.261324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.261324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.137238 (E_RNA)
where:
Base-Base interactions energy: -784.008
where: short stacking energy: -320.036
Base-Backbone interact. energy: 1.395
local terms energy: -279.524144
where:
bonds (distance) C4'-P energy: -49.723
bonds (distance) P-C4' energy: -39.334
flat angles C4'-P-C4' energy: -58.904
flat angles P-C4'-P energy: -38.613
tors. eta vs tors. theta energy: -92.950
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: 8
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -991.859240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.859240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.276940 (E_RNA)
where:
Base-Base interactions energy: -710.494
where: short stacking energy: -303.693
Base-Backbone interact. energy: 0.844
local terms energy: -287.627008
where:
bonds (distance) C4'-P energy: -51.389
bonds (distance) P-C4' energy: -54.699
flat angles C4'-P-C4' energy: -62.604
flat angles P-C4'-P energy: -36.773
tors. eta vs tors. theta energy: -82.162
Dist. restrs. and SS energy: 5.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -966.791395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.791395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.437956 (E_RNA)
where:
Base-Base interactions energy: -718.128
where: short stacking energy: -284.961
Base-Backbone interact. energy: 1.417
local terms energy: -253.726831
where:
bonds (distance) C4'-P energy: -43.497
bonds (distance) P-C4' energy: -49.053
flat angles C4'-P-C4' energy: -59.046
flat angles P-C4'-P energy: -34.681
tors. eta vs tors. theta energy: -67.450
Dist. restrs. and SS energy: 3.647 (S_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: -1282.840244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.840244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.345485 (E_RNA)
where:
Base-Base interactions energy: -919.013
where: short stacking energy: -375.071
Base-Backbone interact. energy: 0.834
local terms energy: -365.165835
where:
bonds (distance) C4'-P energy: -65.553
bonds (distance) P-C4' energy: -64.392
flat angles C4'-P-C4' energy: -72.423
flat angles P-C4'-P energy: -52.155
tors. eta vs tors. theta energy: -110.643
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: 2, replica: 6
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1249.890682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.890682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.634241 (E_RNA)
where:
Base-Base interactions energy: -897.713
where: short stacking energy: -389.775
Base-Backbone interact. energy: -0.847
local terms energy: -352.074549
where:
bonds (distance) C4'-P energy: -57.747
bonds (distance) P-C4' energy: -56.216
flat angles C4'-P-C4' energy: -70.574
flat angles P-C4'-P energy: -54.270
tors. eta vs tors. theta energy: -113.267
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: 390
Temperature: 1.000000
Total energy: -1214.709971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.709971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.838225 (E_RNA)
where:
Base-Base interactions energy: -874.384
where: short stacking energy: -368.190
Base-Backbone interact. energy: -0.309
local terms energy: -341.145339
where:
bonds (distance) C4'-P energy: -65.802
bonds (distance) P-C4' energy: -54.081
flat angles C4'-P-C4' energy: -67.341
flat angles P-C4'-P energy: -42.700
tors. eta vs tors. theta energy: -111.222
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -1192.598186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.598186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.022701 (E_RNA)
where:
Base-Base interactions energy: -875.082
where: short stacking energy: -354.440
Base-Backbone interact. energy: -0.988
local terms energy: -316.953043
where:
bonds (distance) C4'-P energy: -43.911
bonds (distance) P-C4' energy: -45.958
flat angles C4'-P-C4' energy: -68.850
flat angles P-C4'-P energy: -55.936
tors. eta vs tors. theta energy: -102.297
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: 5, replica: 10
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -1151.783394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.783394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.033110 (E_RNA)
where:
Base-Base interactions energy: -826.025
where: short stacking energy: -330.792
Base-Backbone interact. energy: -0.522
local terms energy: -326.486710
where:
bonds (distance) C4'-P energy: -56.029
bonds (distance) P-C4' energy: -59.882
flat angles C4'-P-C4' energy: -71.553
flat angles P-C4'-P energy: -46.941
tors. eta vs tors. theta energy: -92.081
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: 6, replica: 4
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -1115.930825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.930825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.622019 (E_RNA)
where:
Base-Base interactions energy: -808.323
where: short stacking energy: -324.999
Base-Backbone interact. energy: -1.289
local terms energy: -308.009673
where:
bonds (distance) C4'-P energy: -54.181
bonds (distance) P-C4' energy: -60.912
flat angles C4'-P-C4' energy: -60.772
flat angles P-C4'-P energy: -40.483
tors. eta vs tors. theta energy: -91.663
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: 7, replica: 5
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -1090.943384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.943384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.049028 (E_RNA)
where:
Base-Base interactions energy: -794.039
where: short stacking energy: -334.212
Base-Backbone interact. energy: 2.080
local terms energy: -300.090805
where:
bonds (distance) C4'-P energy: -42.390
bonds (distance) P-C4' energy: -52.477
flat angles C4'-P-C4' energy: -69.472
flat angles P-C4'-P energy: -45.523
tors. eta vs tors. theta energy: -90.229
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: 9
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -1045.488879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.488879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.880466 (E_RNA)
where:
Base-Base interactions energy: -774.374
where: short stacking energy: -334.931
Base-Backbone interact. energy: -1.331
local terms energy: -273.175243
where:
bonds (distance) C4'-P energy: -37.695
bonds (distance) P-C4' energy: -50.776
flat angles C4'-P-C4' energy: -58.662
flat angles P-C4'-P energy: -35.028
tors. eta vs tors. theta energy: -91.014
Dist. restrs. and SS energy: 3.392 (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: 390
Temperature: 1.300000
Total energy: -997.560264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.560264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.456279 (E_RNA)
where:
Base-Base interactions energy: -739.732
where: short stacking energy: -305.213
Base-Backbone interact. energy: -0.417
local terms energy: -264.307088
where:
bonds (distance) C4'-P energy: -54.253
bonds (distance) P-C4' energy: -37.464
flat angles C4'-P-C4' energy: -65.376
flat angles P-C4'-P energy: -30.196
tors. eta vs tors. theta energy: -77.017
Dist. restrs. and SS energy: 6.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -950.039148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.039148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.295260 (E_RNA)
where:
Base-Base interactions energy: -703.903
where: short stacking energy: -294.693
Base-Backbone interact. energy: 1.253
local terms energy: -256.644501
where:
bonds (distance) C4'-P energy: -46.998
bonds (distance) P-C4' energy: -42.609
flat angles C4'-P-C4' energy: -59.998
flat angles P-C4'-P energy: -24.733
tors. eta vs tors. theta energy: -82.306
Dist. restrs. and SS energy: 9.256 (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: 7
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1284.121077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.121077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.580599 (E_RNA)
where:
Base-Base interactions energy: -927.219
where: short stacking energy: -386.599
Base-Backbone interact. energy: -1.540
local terms energy: -355.821745
where:
bonds (distance) C4'-P energy: -61.177
bonds (distance) P-C4' energy: -58.883
flat angles C4'-P-C4' energy: -76.435
flat angles P-C4'-P energy: -49.694
tors. eta vs tors. theta energy: -109.632
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: 2, replica: 6
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -1236.760542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.760542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.419296 (E_RNA)
where:
Base-Base interactions energy: -893.153
where: short stacking energy: -381.598
Base-Backbone interact. energy: -0.700
local terms energy: -343.566499
where:
bonds (distance) C4'-P energy: -63.946
bonds (distance) P-C4' energy: -55.140
flat angles C4'-P-C4' energy: -68.468
flat angles P-C4'-P energy: -44.399
tors. eta vs tors. theta energy: -111.614
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: 2
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -1197.006220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.006220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.816129 (E_RNA)
where:
Base-Base interactions energy: -864.517
where: short stacking energy: -356.144
Base-Backbone interact. energy: -1.358
local terms energy: -331.941431
where:
bonds (distance) C4'-P energy: -51.985
bonds (distance) P-C4' energy: -57.908
flat angles C4'-P-C4' energy: -69.684
flat angles P-C4'-P energy: -47.740
tors. eta vs tors. theta energy: -104.625
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -1195.205703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.205703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.835301 (E_RNA)
where:
Base-Base interactions energy: -860.692
where: short stacking energy: -353.980
Base-Backbone interact. energy: -0.466
local terms energy: -334.677296
where:
bonds (distance) C4'-P energy: -59.676
bonds (distance) P-C4' energy: -58.048
flat angles C4'-P-C4' energy: -68.831
flat angles P-C4'-P energy: -44.992
tors. eta vs tors. theta energy: -103.130
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -1126.841301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.841301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.271077 (E_RNA)
where:
Base-Base interactions energy: -817.219
where: short stacking energy: -343.585
Base-Backbone interact. energy: -0.412
local terms energy: -310.639953
where:
bonds (distance) C4'-P energy: -51.149
bonds (distance) P-C4' energy: -49.038
flat angles C4'-P-C4' energy: -64.923
flat angles P-C4'-P energy: -50.779
tors. eta vs tors. theta energy: -94.751
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: 6, replica: 4
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -1137.597027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.597027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.666862 (E_RNA)
where:
Base-Base interactions energy: -818.732
where: short stacking energy: -341.943
Base-Backbone interact. energy: -1.048
local terms energy: -318.886388
where:
bonds (distance) C4'-P energy: -55.473
bonds (distance) P-C4' energy: -59.619
flat angles C4'-P-C4' energy: -62.653
flat angles P-C4'-P energy: -43.284
tors. eta vs tors. theta energy: -97.857
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: 7, replica: 5
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -1093.915032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.915032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.684012 (E_RNA)
where:
Base-Base interactions energy: -805.546
where: short stacking energy: -327.988
Base-Backbone interact. energy: 2.246
local terms energy: -291.383948
where:
bonds (distance) C4'-P energy: -53.977
bonds (distance) P-C4' energy: -49.477
flat angles C4'-P-C4' energy: -58.235
flat angles P-C4'-P energy: -40.311
tors. eta vs tors. theta energy: -89.384
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: 391
Temperature: 1.250000
Total energy: -1096.795162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.795162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.089722 (E_RNA)
where:
Base-Base interactions energy: -798.245
where: short stacking energy: -326.280
Base-Backbone interact. energy: -1.892
local terms energy: -297.953001
where:
bonds (distance) C4'-P energy: -50.077
bonds (distance) P-C4' energy: -42.087
flat angles C4'-P-C4' energy: -68.949
flat angles P-C4'-P energy: -42.127
tors. eta vs tors. theta energy: -94.714
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -1024.417052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.417052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.783834 (E_RNA)
where:
Base-Base interactions energy: -736.824
where: short stacking energy: -293.374
Base-Backbone interact. energy: 2.392
local terms energy: -291.352519
where:
bonds (distance) C4'-P energy: -44.223
bonds (distance) P-C4' energy: -61.777
flat angles C4'-P-C4' energy: -52.875
flat angles P-C4'-P energy: -47.495
tors. eta vs tors. theta energy: -84.983
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: 10, replica: 8
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -986.928237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.928237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.820823 (E_RNA)
where:
Base-Base interactions energy: -741.512
where: short stacking energy: -308.298
Base-Backbone interact. energy: -2.151
local terms energy: -247.158547
where:
bonds (distance) C4'-P energy: -49.281
bonds (distance) P-C4' energy: -34.024
flat angles C4'-P-C4' energy: -63.933
flat angles P-C4'-P energy: -20.536
tors. eta vs tors. theta energy: -79.385
Dist. restrs. and SS energy: 3.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1282.671514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.671514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.115109 (E_RNA)
where:
Base-Base interactions energy: -933.583
where: short stacking energy: -392.024
Base-Backbone interact. energy: -1.144
local terms energy: -348.388706
where:
bonds (distance) C4'-P energy: -59.855
bonds (distance) P-C4' energy: -56.568
flat angles C4'-P-C4' energy: -73.929
flat angles P-C4'-P energy: -47.121
tors. eta vs tors. theta energy: -110.916
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -1236.030660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.030660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.681397 (E_RNA)
where:
Base-Base interactions energy: -896.313
where: short stacking energy: -384.508
Base-Backbone interact. energy: -1.125
local terms energy: -339.243161
where:
bonds (distance) C4'-P energy: -44.886
bonds (distance) P-C4' energy: -56.905
flat angles C4'-P-C4' energy: -72.655
flat angles P-C4'-P energy: -50.224
tors. eta vs tors. theta energy: -114.574
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: 3, replica: 3
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -1220.175815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.175815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.373887 (E_RNA)
where:
Base-Base interactions energy: -882.379
where: short stacking energy: -380.286
Base-Backbone interact. energy: -0.286
local terms energy: -338.708798
where:
bonds (distance) C4'-P energy: -69.220
bonds (distance) P-C4' energy: -42.777
flat angles C4'-P-C4' energy: -69.165
flat angles P-C4'-P energy: -49.900
tors. eta vs tors. theta energy: -107.646
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -1206.510664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.510664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.065751 (E_RNA)
where:
Base-Base interactions energy: -864.506
where: short stacking energy: -361.553
Base-Backbone interact. energy: -1.155
local terms energy: -341.403965
where:
bonds (distance) C4'-P energy: -56.773
bonds (distance) P-C4' energy: -57.983
flat angles C4'-P-C4' energy: -70.205
flat angles P-C4'-P energy: -52.071
tors. eta vs tors. theta energy: -104.371
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: 5, replica: 4
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -1180.005848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.005848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.045961 (E_RNA)
where:
Base-Base interactions energy: -849.921
where: short stacking energy: -356.486
Base-Backbone interact. energy: -0.386
local terms energy: -330.738776
where:
bonds (distance) C4'-P energy: -56.777
bonds (distance) P-C4' energy: -55.891
flat angles C4'-P-C4' energy: -74.491
flat angles P-C4'-P energy: -36.489
tors. eta vs tors. theta energy: -107.091
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -1119.612899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.612899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.821353 (E_RNA)
where:
Base-Base interactions energy: -807.388
where: short stacking energy: -349.378
Base-Backbone interact. energy: 2.605
local terms energy: -317.038194
where:
bonds (distance) C4'-P energy: -58.109
bonds (distance) P-C4' energy: -55.136
flat angles C4'-P-C4' energy: -61.151
flat angles P-C4'-P energy: -47.141
tors. eta vs tors. theta energy: -95.502
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -1098.410862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.410862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.287498 (E_RNA)
where:
Base-Base interactions energy: -806.820
where: short stacking energy: -332.704
Base-Backbone interact. energy: -0.851
local terms energy: -291.615845
where:
bonds (distance) C4'-P energy: -46.516
bonds (distance) P-C4' energy: -43.596
flat angles C4'-P-C4' energy: -62.846
flat angles P-C4'-P energy: -48.611
tors. eta vs tors. theta energy: -90.047
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: 8, replica: 9
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -1063.290524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.290524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.547534 (E_RNA)
where:
Base-Base interactions energy: -767.044
where: short stacking energy: -318.381
Base-Backbone interact. energy: 1.444
local terms energy: -298.947274
where:
bonds (distance) C4'-P energy: -54.868
bonds (distance) P-C4' energy: -52.833
flat angles C4'-P-C4' energy: -64.857
flat angles P-C4'-P energy: -40.820
tors. eta vs tors. theta energy: -85.568
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -1031.341469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.341469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.716792 (E_RNA)
where:
Base-Base interactions energy: -735.569
where: short stacking energy: -308.526
Base-Backbone interact. energy: -0.782
local terms energy: -297.365827
where:
bonds (distance) C4'-P energy: -60.484
bonds (distance) P-C4' energy: -50.175
flat angles C4'-P-C4' energy: -63.545
flat angles P-C4'-P energy: -45.025
tors. eta vs tors. theta energy: -78.137
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: 10, replica: 8
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -974.359595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.359595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.772170 (E_RNA)
where:
Base-Base interactions energy: -713.722
where: short stacking energy: -297.828
Base-Backbone interact. energy: -1.378
local terms energy: -261.671778
where:
bonds (distance) C4'-P energy: -44.689
bonds (distance) P-C4' energy: -40.407
flat angles C4'-P-C4' energy: -57.167
flat angles P-C4'-P energy: -39.375
tors. eta vs tors. theta energy: -80.035
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -1288.124415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.124415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.461575 (E_RNA)
where:
Base-Base interactions energy: -925.962
where: short stacking energy: -377.452
Base-Backbone interact. energy: -0.532
local terms energy: -361.967777
where:
bonds (distance) C4'-P energy: -58.739
bonds (distance) P-C4' energy: -59.676
flat angles C4'-P-C4' energy: -74.497
flat angles P-C4'-P energy: -56.612
tors. eta vs tors. theta energy: -112.444
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: 3
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -1243.338696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.338696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.901144 (E_RNA)
where:
Base-Base interactions energy: -902.005
where: short stacking energy: -370.871
Base-Backbone interact. energy: -0.433
local terms energy: -342.462537
where:
bonds (distance) C4'-P energy: -59.658
bonds (distance) P-C4' energy: -46.309
flat angles C4'-P-C4' energy: -70.632
flat angles P-C4'-P energy: -52.242
tors. eta vs tors. theta energy: -113.622
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: 6
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -1235.441377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.441377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.832592 (E_RNA)
where:
Base-Base interactions energy: -886.927
where: short stacking energy: -388.756
Base-Backbone interact. energy: -0.622
local terms energy: -348.283473
where:
bonds (distance) C4'-P energy: -52.996
bonds (distance) P-C4' energy: -61.501
flat angles C4'-P-C4' energy: -73.510
flat angles P-C4'-P energy: -47.950
tors. eta vs tors. theta energy: -112.326
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -1189.391854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.391854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.955686 (E_RNA)
where:
Base-Base interactions energy: -861.646
where: short stacking energy: -365.952
Base-Backbone interact. energy: 1.511
local terms energy: -329.820142
where:
bonds (distance) C4'-P energy: -56.663
bonds (distance) P-C4' energy: -59.999
flat angles C4'-P-C4' energy: -69.274
flat angles P-C4'-P energy: -39.595
tors. eta vs tors. theta energy: -104.289
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -1185.054015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.054015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.674878 (E_RNA)
where:
Base-Base interactions energy: -847.001
where: short stacking energy: -356.795
Base-Backbone interact. energy: -0.189
local terms energy: -338.485172
where:
bonds (distance) C4'-P energy: -55.424
bonds (distance) P-C4' energy: -59.120
flat angles C4'-P-C4' energy: -71.540
flat angles P-C4'-P energy: -47.710
tors. eta vs tors. theta energy: -104.691
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: 393
Temperature: 1.150000
Total energy: -1091.701893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.701893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.371431 (E_RNA)
where:
Base-Base interactions energy: -785.913
where: short stacking energy: -317.137
Base-Backbone interact. energy: -0.358
local terms energy: -306.100822
where:
bonds (distance) C4'-P energy: -52.768
bonds (distance) P-C4' energy: -60.529
flat angles C4'-P-C4' energy: -61.267
flat angles P-C4'-P energy: -46.956
tors. eta vs tors. theta energy: -84.580
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: 7, replica: 10
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -1108.944056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.944056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.098961 (E_RNA)
where:
Base-Base interactions energy: -791.229
where: short stacking energy: -324.006
Base-Backbone interact. energy: -1.000
local terms energy: -317.870509
where:
bonds (distance) C4'-P energy: -57.408
bonds (distance) P-C4' energy: -55.720
flat angles C4'-P-C4' energy: -61.692
flat angles P-C4'-P energy: -46.804
tors. eta vs tors. theta energy: -96.245
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -1077.867116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.867116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.553380 (E_RNA)
where:
Base-Base interactions energy: -797.746
where: short stacking energy: -333.857
Base-Backbone interact. energy: -0.744
local terms energy: -281.063702
where:
bonds (distance) C4'-P energy: -39.330
bonds (distance) P-C4' energy: -49.899
flat angles C4'-P-C4' energy: -61.750
flat angles P-C4'-P energy: -38.467
tors. eta vs tors. theta energy: -91.618
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -1031.216590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.216590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.691673 (E_RNA)
where:
Base-Base interactions energy: -752.320
where: short stacking energy: -315.003
Base-Backbone interact. energy: 0.566
local terms energy: -280.937267
where:
bonds (distance) C4'-P energy: -46.537
bonds (distance) P-C4' energy: -63.771
flat angles C4'-P-C4' energy: -60.624
flat angles P-C4'-P energy: -32.722
tors. eta vs tors. theta energy: -77.284
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: 10, replica: 8
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -954.710740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.710740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.928723 (E_RNA)
where:
Base-Base interactions energy: -692.312
where: short stacking energy: -280.592
Base-Backbone interact. energy: -0.338
local terms energy: -265.278151
where:
bonds (distance) C4'-P energy: -42.804
bonds (distance) P-C4' energy: -46.261
flat angles C4'-P-C4' energy: -65.513
flat angles P-C4'-P energy: -30.017
tors. eta vs tors. theta energy: -80.683
Dist. restrs. and SS energy: 3.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1297.824894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.824894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.242926 (E_RNA)
where:
Base-Base interactions energy: -936.650
where: short stacking energy: -384.753
Base-Backbone interact. energy: 0.053
local terms energy: -361.645887
where:
bonds (distance) C4'-P energy: -63.214
bonds (distance) P-C4' energy: -61.559
flat angles C4'-P-C4' energy: -69.658
flat angles P-C4'-P energy: -53.713
tors. eta vs tors. theta energy: -113.501
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: 2, replica: 3
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -1235.005072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.005072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.973226 (E_RNA)
where:
Base-Base interactions energy: -882.010
where: short stacking energy: -382.483
Base-Backbone interact. energy: -0.119
local terms energy: -353.843868
where:
bonds (distance) C4'-P energy: -65.982
bonds (distance) P-C4' energy: -51.311
flat angles C4'-P-C4' energy: -73.668
flat angles P-C4'-P energy: -55.421
tors. eta vs tors. theta energy: -107.461
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: 6
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -1214.595238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.595238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.971635 (E_RNA)
where:
Base-Base interactions energy: -864.419
where: short stacking energy: -367.340
Base-Backbone interact. energy: -0.431
local terms energy: -350.121271
where:
bonds (distance) C4'-P energy: -64.439
bonds (distance) P-C4' energy: -55.665
flat angles C4'-P-C4' energy: -68.263
flat angles P-C4'-P energy: -50.187
tors. eta vs tors. theta energy: -111.567
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: 4
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -1189.152669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.152669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.966042 (E_RNA)
where:
Base-Base interactions energy: -879.218
where: short stacking energy: -357.747
Base-Backbone interact. energy: -0.881
local terms energy: -309.867082
where:
bonds (distance) C4'-P energy: -48.257
bonds (distance) P-C4' energy: -47.927
flat angles C4'-P-C4' energy: -66.278
flat angles P-C4'-P energy: -39.873
tors. eta vs tors. theta energy: -107.532
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -1168.157921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.157921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.820421 (E_RNA)
where:
Base-Base interactions energy: -831.311
where: short stacking energy: -357.187
Base-Backbone interact. energy: -0.878
local terms energy: -336.631416
where:
bonds (distance) C4'-P energy: -56.034
bonds (distance) P-C4' energy: -70.476
flat angles C4'-P-C4' energy: -62.044
flat angles P-C4'-P energy: -45.388
tors. eta vs tors. theta energy: -102.689
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -1120.334011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.334011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.908110 (E_RNA)
where:
Base-Base interactions energy: -816.895
where: short stacking energy: -332.537
Base-Backbone interact. energy: -0.037
local terms energy: -303.976212
where:
bonds (distance) C4'-P energy: -49.180
bonds (distance) P-C4' energy: -60.213
flat angles C4'-P-C4' energy: -59.859
flat angles P-C4'-P energy: -43.125
tors. eta vs tors. theta energy: -91.599
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: 7, replica: 10
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -1116.954704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.954704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.411045 (E_RNA)
where:
Base-Base interactions energy: -817.101
where: short stacking energy: -331.115
Base-Backbone interact. energy: 0.965
local terms energy: -302.274711
where:
bonds (distance) C4'-P energy: -40.375
bonds (distance) P-C4' energy: -56.261
flat angles C4'-P-C4' energy: -64.642
flat angles P-C4'-P energy: -45.426
tors. eta vs tors. theta energy: -95.571
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: 9
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -1035.531427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.531427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.018960 (E_RNA)
where:
Base-Base interactions energy: -753.264
where: short stacking energy: -307.061
Base-Backbone interact. energy: -0.318
local terms energy: -286.437066
where:
bonds (distance) C4'-P energy: -55.848
bonds (distance) P-C4' energy: -51.804
flat angles C4'-P-C4' energy: -57.961
flat angles P-C4'-P energy: -38.740
tors. eta vs tors. theta energy: -82.084
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: 9, replica: 1
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -1030.128386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.128386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.640817 (E_RNA)
where:
Base-Base interactions energy: -742.193
where: short stacking energy: -300.606
Base-Backbone interact. energy: 0.754
local terms energy: -290.201952
where:
bonds (distance) C4'-P energy: -46.002
bonds (distance) P-C4' energy: -49.224
flat angles C4'-P-C4' energy: -67.675
flat angles P-C4'-P energy: -39.839
tors. eta vs tors. theta energy: -87.462
Dist. restrs. and SS energy: 1.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -945.631663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.631663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.405425 (E_RNA)
where:
Base-Base interactions energy: -687.951
where: short stacking energy: -292.992
Base-Backbone interact. energy: -0.175
local terms energy: -262.278706
where:
bonds (distance) C4'-P energy: -39.520
bonds (distance) P-C4' energy: -51.216
flat angles C4'-P-C4' energy: -55.497
flat angles P-C4'-P energy: -37.906
tors. eta vs tors. theta energy: -78.140
Dist. restrs. and SS energy: 4.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1291.758928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.758928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.371520 (E_RNA)
where:
Base-Base interactions energy: -920.228
where: short stacking energy: -385.253
Base-Backbone interact. energy: 0.105
local terms energy: -372.249177
where:
bonds (distance) C4'-P energy: -69.460
bonds (distance) P-C4' energy: -67.078
flat angles C4'-P-C4' energy: -76.601
flat angles P-C4'-P energy: -47.983
tors. eta vs tors. theta energy: -111.127
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -1232.404376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.404376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.397222 (E_RNA)
where:
Base-Base interactions energy: -892.080
where: short stacking energy: -373.280
Base-Backbone interact. energy: -0.798
local terms energy: -340.519331
where:
bonds (distance) C4'-P energy: -53.397
bonds (distance) P-C4' energy: -56.824
flat angles C4'-P-C4' energy: -70.559
flat angles P-C4'-P energy: -54.765
tors. eta vs tors. theta energy: -104.974
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: 3, replica: 6
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -1208.305683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.305683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.564779 (E_RNA)
where:
Base-Base interactions energy: -874.426
where: short stacking energy: -367.858
Base-Backbone interact. energy: -0.669
local terms energy: -333.469663
where:
bonds (distance) C4'-P energy: -58.251
bonds (distance) P-C4' energy: -47.558
flat angles C4'-P-C4' energy: -75.335
flat angles P-C4'-P energy: -53.041
tors. eta vs tors. theta energy: -99.284
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -1229.314708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.314708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.018356 (E_RNA)
where:
Base-Base interactions energy: -876.483
where: short stacking energy: -379.706
Base-Backbone interact. energy: -3.325
local terms energy: -350.210605
where:
bonds (distance) C4'-P energy: -49.246
bonds (distance) P-C4' energy: -70.468
flat angles C4'-P-C4' energy: -69.352
flat angles P-C4'-P energy: -48.013
tors. eta vs tors. theta energy: -113.131
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: 395
Temperature: 1.100000
Total energy: -1184.066104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.066104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.661836 (E_RNA)
where:
Base-Base interactions energy: -852.099
where: short stacking energy: -366.442
Base-Backbone interact. energy: -0.172
local terms energy: -332.390357
where:
bonds (distance) C4'-P energy: -45.541
bonds (distance) P-C4' energy: -57.992
flat angles C4'-P-C4' energy: -67.894
flat angles P-C4'-P energy: -53.892
tors. eta vs tors. theta energy: -107.072
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -1122.943217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.943217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.163303 (E_RNA)
where:
Base-Base interactions energy: -818.108
where: short stacking energy: -344.409
Base-Backbone interact. energy: 0.095
local terms energy: -306.149996
where:
bonds (distance) C4'-P energy: -47.113
bonds (distance) P-C4' energy: -55.279
flat angles C4'-P-C4' energy: -67.680
flat angles P-C4'-P energy: -45.633
tors. eta vs tors. theta energy: -90.445
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: 7, replica: 10
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -1093.238155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.238155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.138050 (E_RNA)
where:
Base-Base interactions energy: -796.505
where: short stacking energy: -334.028
Base-Backbone interact. energy: 5.915
local terms energy: -305.547987
where:
bonds (distance) C4'-P energy: -54.745
bonds (distance) P-C4' energy: -49.121
flat angles C4'-P-C4' energy: -65.684
flat angles P-C4'-P energy: -44.653
tors. eta vs tors. theta energy: -91.345
Dist. restrs. and SS energy: 2.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -1031.806013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.806013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.569392 (E_RNA)
where:
Base-Base interactions energy: -767.714
where: short stacking energy: -315.842
Base-Backbone interact. energy: -0.237
local terms energy: -268.618865
where:
bonds (distance) C4'-P energy: -42.051
bonds (distance) P-C4' energy: -51.973
flat angles C4'-P-C4' energy: -56.789
flat angles P-C4'-P energy: -32.760
tors. eta vs tors. theta energy: -85.046
Dist. restrs. and SS energy: 4.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -1049.593041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.593041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.033958 (E_RNA)
where:
Base-Base interactions energy: -767.840
where: short stacking energy: -315.095
Base-Backbone interact. energy: -0.946
local terms energy: -282.248320
where:
bonds (distance) C4'-P energy: -46.525
bonds (distance) P-C4' energy: -42.129
flat angles C4'-P-C4' energy: -65.107
flat angles P-C4'-P energy: -43.499
tors. eta vs tors. theta energy: -84.988
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -965.831911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.831911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.540379 (E_RNA)
where:
Base-Base interactions energy: -693.880
where: short stacking energy: -295.537
Base-Backbone interact. energy: 4.396
local terms energy: -288.056121
where:
bonds (distance) C4'-P energy: -49.839
bonds (distance) P-C4' energy: -52.055
flat angles C4'-P-C4' energy: -64.027
flat angles P-C4'-P energy: -36.030
tors. eta vs tors. theta energy: -86.104
Dist. restrs. and SS energy: 11.708 (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: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1297.471455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.471455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.717352 (E_RNA)
where:
Base-Base interactions energy: -926.980
where: short stacking energy: -384.113
Base-Backbone interact. energy: -1.704
local terms energy: -369.033118
where:
bonds (distance) C4'-P energy: -68.103
bonds (distance) P-C4' energy: -61.177
flat angles C4'-P-C4' energy: -74.776
flat angles P-C4'-P energy: -51.571
tors. eta vs tors. theta energy: -113.406
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -1227.220960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.220960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.686990 (E_RNA)
where:
Base-Base interactions energy: -890.254
where: short stacking energy: -375.356
Base-Backbone interact. energy: -1.870
local terms energy: -335.563499
where:
bonds (distance) C4'-P energy: -57.657
bonds (distance) P-C4' energy: -54.147
flat angles C4'-P-C4' energy: -71.624
flat angles P-C4'-P energy: -45.547
tors. eta vs tors. theta energy: -106.589
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: 396
Temperature: 1.000000
Total energy: -1235.704019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.704019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.082782 (E_RNA)
where:
Base-Base interactions energy: -879.402
where: short stacking energy: -357.169
Base-Backbone interact. energy: -0.139
local terms energy: -356.542529
where:
bonds (distance) C4'-P energy: -69.225
bonds (distance) P-C4' energy: -64.237
flat angles C4'-P-C4' energy: -74.294
flat angles P-C4'-P energy: -45.853
tors. eta vs tors. theta energy: -102.933
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: 2
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -1174.019672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.019672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.305216 (E_RNA)
where:
Base-Base interactions energy: -829.022
where: short stacking energy: -357.662
Base-Backbone interact. energy: -0.262
local terms energy: -346.021800
where:
bonds (distance) C4'-P energy: -57.403
bonds (distance) P-C4' energy: -63.485
flat angles C4'-P-C4' energy: -70.885
flat angles P-C4'-P energy: -50.582
tors. eta vs tors. theta energy: -103.667
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: 5, replica: 5
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -1147.240991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.240991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.193979 (E_RNA)
where:
Base-Base interactions energy: -846.900
where: short stacking energy: -330.766
Base-Backbone interact. energy: -1.028
local terms energy: -300.266375
where:
bonds (distance) C4'-P energy: -57.326
bonds (distance) P-C4' energy: -54.213
flat angles C4'-P-C4' energy: -60.429
flat angles P-C4'-P energy: -34.505
tors. eta vs tors. theta energy: -93.793
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -1166.746338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.746338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.532518 (E_RNA)
where:
Base-Base interactions energy: -841.082
where: short stacking energy: -355.264
Base-Backbone interact. energy: 0.882
local terms energy: -327.332603
where:
bonds (distance) C4'-P energy: -55.801
bonds (distance) P-C4' energy: -57.829
flat angles C4'-P-C4' energy: -67.524
flat angles P-C4'-P energy: -47.695
tors. eta vs tors. theta energy: -98.484
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: 7, replica: 9
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -1091.440100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.440100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.581927 (E_RNA)
where:
Base-Base interactions energy: -796.694
where: short stacking energy: -329.930
Base-Backbone interact. energy: -0.264
local terms energy: -295.624421
where:
bonds (distance) C4'-P energy: -44.153
bonds (distance) P-C4' energy: -42.021
flat angles C4'-P-C4' energy: -69.775
flat angles P-C4'-P energy: -45.390
tors. eta vs tors. theta energy: -94.286
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: 10
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -1096.489969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.489969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.836571 (E_RNA)
where:
Base-Base interactions energy: -800.851
where: short stacking energy: -322.868
Base-Backbone interact. energy: -0.841
local terms energy: -296.144951
where:
bonds (distance) C4'-P energy: -47.433
bonds (distance) P-C4' energy: -46.973
flat angles C4'-P-C4' energy: -61.977
flat angles P-C4'-P energy: -41.418
tors. eta vs tors. theta energy: -98.343
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -1026.042485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.042485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.614678 (E_RNA)
where:
Base-Base interactions energy: -746.145
where: short stacking energy: -319.265
Base-Backbone interact. energy: -1.772
local terms energy: -283.697567
where:
bonds (distance) C4'-P energy: -47.335
bonds (distance) P-C4' energy: -51.743
flat angles C4'-P-C4' energy: -54.359
flat angles P-C4'-P energy: -45.631
tors. eta vs tors. theta energy: -84.629
Dist. restrs. and SS energy: 5.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -936.203533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.203533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.970095 (E_RNA)
where:
Base-Base interactions energy: -679.601
where: short stacking energy: -272.854
Base-Backbone interact. energy: -0.859
local terms energy: -264.510171
where:
bonds (distance) C4'-P energy: -50.296
bonds (distance) P-C4' energy: -38.052
flat angles C4'-P-C4' energy: -58.782
flat angles P-C4'-P energy: -46.367
tors. eta vs tors. theta energy: -71.014
Dist. restrs. and SS energy: 8.767 (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: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1290.454586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.454586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.189589 (E_RNA)
where:
Base-Base interactions energy: -931.929
where: short stacking energy: -388.843
Base-Backbone interact. energy: -0.745
local terms energy: -358.515414
where:
bonds (distance) C4'-P energy: -54.965
bonds (distance) P-C4' energy: -63.493
flat angles C4'-P-C4' energy: -75.164
flat angles P-C4'-P energy: -53.236
tors. eta vs tors. theta energy: -111.657
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: 2, replica: 6
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -1243.241896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.241896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.043520 (E_RNA)
where:
Base-Base interactions energy: -884.295
where: short stacking energy: -375.578
Base-Backbone interact. energy: -0.631
local terms energy: -359.117415
where:
bonds (distance) C4'-P energy: -68.369
bonds (distance) P-C4' energy: -64.850
flat angles C4'-P-C4' energy: -71.984
flat angles P-C4'-P energy: -43.720
tors. eta vs tors. theta energy: -110.195
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -1209.941682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.941682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.352676 (E_RNA)
where:
Base-Base interactions energy: -868.290
where: short stacking energy: -361.625
Base-Backbone interact. energy: -0.504
local terms energy: -341.558854
where:
bonds (distance) C4'-P energy: -58.493
bonds (distance) P-C4' energy: -64.553
flat angles C4'-P-C4' energy: -68.840
flat angles P-C4'-P energy: -49.188
tors. eta vs tors. theta energy: -100.485
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -1176.391369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.391369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.372883 (E_RNA)
where:
Base-Base interactions energy: -854.821
where: short stacking energy: -364.265
Base-Backbone interact. energy: 0.146
local terms energy: -328.697859
where:
bonds (distance) C4'-P energy: -58.796
bonds (distance) P-C4' energy: -46.772
flat angles C4'-P-C4' energy: -70.607
flat angles P-C4'-P energy: -46.749
tors. eta vs tors. theta energy: -105.773
Dist. restrs. and SS energy: 6.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -1114.695700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.695700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.704945 (E_RNA)
where:
Base-Base interactions energy: -805.455
where: short stacking energy: -341.789
Base-Backbone interact. energy: -0.965
local terms energy: -309.285356
where:
bonds (distance) C4'-P energy: -60.929
bonds (distance) P-C4' energy: -44.552
flat angles C4'-P-C4' energy: -67.164
flat angles P-C4'-P energy: -45.542
tors. eta vs tors. theta energy: -91.098
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: 6, replica: 9
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -1112.353655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.353655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.716255 (E_RNA)
where:
Base-Base interactions energy: -802.918
where: short stacking energy: -333.367
Base-Backbone interact. energy: -0.834
local terms energy: -309.964245
where:
bonds (distance) C4'-P energy: -57.433
bonds (distance) P-C4' energy: -57.593
flat angles C4'-P-C4' energy: -65.635
flat angles P-C4'-P energy: -39.086
tors. eta vs tors. theta energy: -90.217
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: 7, replica: 4
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -1126.512608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.512608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.687520 (E_RNA)
where:
Base-Base interactions energy: -805.304
where: short stacking energy: -340.657
Base-Backbone interact. energy: -0.979
local terms energy: -321.404853
where:
bonds (distance) C4'-P energy: -55.768
bonds (distance) P-C4' energy: -46.532
flat angles C4'-P-C4' energy: -68.314
flat angles P-C4'-P energy: -49.019
tors. eta vs tors. theta energy: -101.771
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: 8, replica: 1
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -1078.074345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.074345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.495987 (E_RNA)
where:
Base-Base interactions energy: -772.472
where: short stacking energy: -315.466
Base-Backbone interact. energy: -0.005
local terms energy: -307.018975
where:
bonds (distance) C4'-P energy: -50.719
bonds (distance) P-C4' energy: -67.507
flat angles C4'-P-C4' energy: -61.822
flat angles P-C4'-P energy: -32.803
tors. eta vs tors. theta energy: -94.169
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -1037.728279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.728279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.164813 (E_RNA)
where:
Base-Base interactions energy: -746.386
where: short stacking energy: -311.149
Base-Backbone interact. energy: -0.978
local terms energy: -296.801569
where:
bonds (distance) C4'-P energy: -36.164
bonds (distance) P-C4' energy: -51.957
flat angles C4'-P-C4' energy: -71.073
flat angles P-C4'-P energy: -40.361
tors. eta vs tors. theta energy: -97.247
Dist. restrs. and SS energy: 6.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -939.491468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.491468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.249086 (E_RNA)
where:
Base-Base interactions energy: -677.309
where: short stacking energy: -268.876
Base-Backbone interact. energy: -1.306
local terms energy: -263.634101
where:
bonds (distance) C4'-P energy: -43.497
bonds (distance) P-C4' energy: -56.351
flat angles C4'-P-C4' energy: -53.941
flat angles P-C4'-P energy: -40.841
tors. eta vs tors. theta energy: -69.005
Dist. restrs. and SS energy: 2.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1295.165329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.165329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.764044 (E_RNA)
where:
Base-Base interactions energy: -924.151
where: short stacking energy: -378.876
Base-Backbone interact. energy: -1.143
local terms energy: -370.469674
where:
bonds (distance) C4'-P energy: -64.635
bonds (distance) P-C4' energy: -64.581
flat angles C4'-P-C4' energy: -77.955
flat angles P-C4'-P energy: -54.740
tors. eta vs tors. theta energy: -108.557
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -1233.319385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.319385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.187089 (E_RNA)
where:
Base-Base interactions energy: -883.667
where: short stacking energy: -372.141
Base-Backbone interact. energy: -1.437
local terms energy: -349.082558
where:
bonds (distance) C4'-P energy: -54.983
bonds (distance) P-C4' energy: -60.849
flat angles C4'-P-C4' energy: -74.483
flat angles P-C4'-P energy: -52.523
tors. eta vs tors. theta energy: -106.245
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: 3
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -1225.865639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.865639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.573736 (E_RNA)
where:
Base-Base interactions energy: -877.360
where: short stacking energy: -375.828
Base-Backbone interact. energy: -0.329
local terms energy: -348.884642
where:
bonds (distance) C4'-P energy: -62.481
bonds (distance) P-C4' energy: -56.926
flat angles C4'-P-C4' energy: -73.760
flat angles P-C4'-P energy: -50.306
tors. eta vs tors. theta energy: -105.411
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: 4, replica: 2
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -1182.894462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.894462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.504663 (E_RNA)
where:
Base-Base interactions energy: -855.874
where: short stacking energy: -356.455
Base-Backbone interact. energy: -0.579
local terms energy: -327.051656
where:
bonds (distance) C4'-P energy: -57.441
bonds (distance) P-C4' energy: -51.946
flat angles C4'-P-C4' energy: -66.815
flat angles P-C4'-P energy: -46.373
tors. eta vs tors. theta energy: -104.477
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: 9
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -1106.179107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.179107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.253645 (E_RNA)
where:
Base-Base interactions energy: -810.051
where: short stacking energy: -316.625
Base-Backbone interact. energy: 2.096
local terms energy: -299.299091
where:
bonds (distance) C4'-P energy: -47.367
bonds (distance) P-C4' energy: -51.398
flat angles C4'-P-C4' energy: -63.297
flat angles P-C4'-P energy: -44.080
tors. eta vs tors. theta energy: -93.157
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -1136.991018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.991018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.374608 (E_RNA)
where:
Base-Base interactions energy: -821.858
where: short stacking energy: -362.569
Base-Backbone interact. energy: 1.044
local terms energy: -318.560228
where:
bonds (distance) C4'-P energy: -45.466
bonds (distance) P-C4' energy: -56.479
flat angles C4'-P-C4' energy: -63.771
flat angles P-C4'-P energy: -49.923
tors. eta vs tors. theta energy: -102.921
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -1131.305108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.305108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.160332 (E_RNA)
where:
Base-Base interactions energy: -794.554
where: short stacking energy: -339.943
Base-Backbone interact. energy: -0.669
local terms energy: -338.937612
where:
bonds (distance) C4'-P energy: -53.903
bonds (distance) P-C4' energy: -56.887
flat angles C4'-P-C4' energy: -65.955
flat angles P-C4'-P energy: -53.830
tors. eta vs tors. theta energy: -108.363
Dist. restrs. and SS energy: 2.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -1052.979518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.979518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.863412 (E_RNA)
where:
Base-Base interactions energy: -762.631
where: short stacking energy: -310.267
Base-Backbone interact. energy: 0.923
local terms energy: -293.155026
where:
bonds (distance) C4'-P energy: -50.146
bonds (distance) P-C4' energy: -50.920
flat angles C4'-P-C4' energy: -69.180
flat angles P-C4'-P energy: -39.170
tors. eta vs tors. theta energy: -83.738
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: 9, replica: 10
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -1054.686343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.686343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.304210 (E_RNA)
where:
Base-Base interactions energy: -776.345
where: short stacking energy: -318.962
Base-Backbone interact. energy: -0.606
local terms energy: -279.353752
where:
bonds (distance) C4'-P energy: -38.054
bonds (distance) P-C4' energy: -53.715
flat angles C4'-P-C4' energy: -60.030
flat angles P-C4'-P energy: -39.885
tors. eta vs tors. theta energy: -87.670
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -1032.899618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.899618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.294447 (E_RNA)
where:
Base-Base interactions energy: -748.234
where: short stacking energy: -312.057
Base-Backbone interact. energy: -1.531
local terms energy: -286.528543
where:
bonds (distance) C4'-P energy: -50.308
bonds (distance) P-C4' energy: -54.076
flat angles C4'-P-C4' energy: -54.978
flat angles P-C4'-P energy: -42.724
tors. eta vs tors. theta energy: -84.443
Dist. restrs. and SS energy: 3.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1302.608228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.608228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.026095 (E_RNA)
where:
Base-Base interactions energy: -936.730
where: short stacking energy: -388.143
Base-Backbone interact. energy: -0.958
local terms energy: -365.338215
where:
bonds (distance) C4'-P energy: -58.520
bonds (distance) P-C4' energy: -66.290
flat angles C4'-P-C4' energy: -77.871
flat angles P-C4'-P energy: -53.604
tors. eta vs tors. theta energy: -109.053
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: 2, replica: 3
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -1244.987562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.987562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.415284 (E_RNA)
where:
Base-Base interactions energy: -873.920
where: short stacking energy: -374.208
Base-Backbone interact. energy: -0.128
local terms energy: -371.367062
where:
bonds (distance) C4'-P energy: -57.273
bonds (distance) P-C4' energy: -66.853
flat angles C4'-P-C4' energy: -76.384
flat angles P-C4'-P energy: -57.719
tors. eta vs tors. theta energy: -113.138
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: 6
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -1223.106595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.106595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.463146 (E_RNA)
where:
Base-Base interactions energy: -881.423
where: short stacking energy: -372.166
Base-Backbone interact. energy: -0.047
local terms energy: -341.993751
where:
bonds (distance) C4'-P energy: -63.364
bonds (distance) P-C4' energy: -54.968
flat angles C4'-P-C4' energy: -64.431
flat angles P-C4'-P energy: -47.560
tors. eta vs tors. theta energy: -111.671
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -1197.044988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.044988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.156175 (E_RNA)
where:
Base-Base interactions energy: -867.716
where: short stacking energy: -364.710
Base-Backbone interact. energy: 0.006
local terms energy: -329.446169
where:
bonds (distance) C4'-P energy: -50.490
bonds (distance) P-C4' energy: -55.473
flat angles C4'-P-C4' energy: -70.968
flat angles P-C4'-P energy: -44.644
tors. eta vs tors. theta energy: -107.871
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -1127.166935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.166935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.206495 (E_RNA)
where:
Base-Base interactions energy: -817.033
where: short stacking energy: -326.943
Base-Backbone interact. energy: 1.492
local terms energy: -312.665784
where:
bonds (distance) C4'-P energy: -52.743
bonds (distance) P-C4' energy: -52.009
flat angles C4'-P-C4' energy: -68.820
flat angles P-C4'-P energy: -45.892
tors. eta vs tors. theta energy: -93.202
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -1134.042156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.042156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.268710 (E_RNA)
where:
Base-Base interactions energy: -825.936
where: short stacking energy: -336.452
Base-Backbone interact. energy: -0.721
local terms energy: -308.611685
where:
bonds (distance) C4'-P energy: -47.602
bonds (distance) P-C4' energy: -58.600
flat angles C4'-P-C4' energy: -58.784
flat angles P-C4'-P energy: -46.571
tors. eta vs tors. theta energy: -97.054
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -1092.300832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.300832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.570969 (E_RNA)
where:
Base-Base interactions energy: -771.271
where: short stacking energy: -331.030
Base-Backbone interact. energy: -1.163
local terms energy: -325.137174
where:
bonds (distance) C4'-P energy: -50.056
bonds (distance) P-C4' energy: -55.675
flat angles C4'-P-C4' energy: -65.307
flat angles P-C4'-P energy: -51.184
tors. eta vs tors. theta energy: -102.915
Dist. restrs. and SS energy: 5.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -1078.667166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.667166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.390344 (E_RNA)
where:
Base-Base interactions energy: -790.587
where: short stacking energy: -304.587
Base-Backbone interact. energy: -2.357
local terms energy: -286.446448
where:
bonds (distance) C4'-P energy: -55.830
bonds (distance) P-C4' energy: -44.815
flat angles C4'-P-C4' energy: -62.597
flat angles P-C4'-P energy: -36.947
tors. eta vs tors. theta energy: -86.257
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -1073.465483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.465483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.526841 (E_RNA)
where:
Base-Base interactions energy: -787.641
where: short stacking energy: -319.476
Base-Backbone interact. energy: 1.951
local terms energy: -291.836335
where:
bonds (distance) C4'-P energy: -48.783
bonds (distance) P-C4' energy: -54.729
flat angles C4'-P-C4' energy: -58.421
flat angles P-C4'-P energy: -38.149
tors. eta vs tors. theta energy: -91.755
Dist. restrs. and SS energy: 4.061 (S_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: 399
Temperature: 1.350000
Total energy: -962.056080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.056080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.082394 (E_RNA)
where:
Base-Base interactions energy: -698.610
where: short stacking energy: -279.578
Base-Backbone interact. energy: 1.619
local terms energy: -270.091784
where:
bonds (distance) C4'-P energy: -52.826
bonds (distance) P-C4' energy: -33.494
flat angles C4'-P-C4' energy: -59.855
flat angles P-C4'-P energy: -40.743
tors. eta vs tors. theta energy: -83.173
Dist. restrs. and SS energy: 5.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -1283.170555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.170555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.938773 (E_RNA)
where:
Base-Base interactions energy: -924.348
where: short stacking energy: -374.760
Base-Backbone interact. energy: -0.902
local terms energy: -358.688643
where:
bonds (distance) C4'-P energy: -55.370
bonds (distance) P-C4' energy: -65.110
flat angles C4'-P-C4' energy: -74.073
flat angles P-C4'-P energy: -54.060
tors. eta vs tors. theta energy: -110.076
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: 2, replica: 3
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -1247.531417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.531417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.370320 (E_RNA)
where:
Base-Base interactions energy: -889.203
where: short stacking energy: -368.403
Base-Backbone interact. energy: -0.837
local terms energy: -358.330464
where:
bonds (distance) C4'-P energy: -60.208
bonds (distance) P-C4' energy: -66.232
flat angles C4'-P-C4' energy: -72.937
flat angles P-C4'-P energy: -50.400
tors. eta vs tors. theta energy: -108.554
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -1204.901112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.901112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.303616 (E_RNA)
where:
Base-Base interactions energy: -870.982
where: short stacking energy: -371.109
Base-Backbone interact. energy: -0.255
local terms energy: -335.066905
where:
bonds (distance) C4'-P energy: -53.053
bonds (distance) P-C4' energy: -51.689
flat angles C4'-P-C4' energy: -69.067
flat angles P-C4'-P energy: -47.527
tors. eta vs tors. theta energy: -113.731
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -1217.534421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.534421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.737085 (E_RNA)
where:
Base-Base interactions energy: -871.908
where: short stacking energy: -370.617
Base-Backbone interact. energy: -0.905
local terms energy: -345.924144
where:
bonds (distance) C4'-P energy: -59.563
bonds (distance) P-C4' energy: -61.271
flat angles C4'-P-C4' energy: -67.223
flat angles P-C4'-P energy: -45.537
tors. eta vs tors. theta energy: -112.329
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -1103.491174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.491174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.080550 (E_RNA)
where:
Base-Base interactions energy: -811.357
where: short stacking energy: -331.495
Base-Backbone interact. energy: -1.042
local terms energy: -292.680917
where:
bonds (distance) C4'-P energy: -51.120
bonds (distance) P-C4' energy: -51.043
flat angles C4'-P-C4' energy: -66.027
flat angles P-C4'-P energy: -36.425
tors. eta vs tors. theta energy: -88.065
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: 6, replica: 9
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -1103.634354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.634354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.232099 (E_RNA)
where:
Base-Base interactions energy: -803.025
where: short stacking energy: -322.922
Base-Backbone interact. energy: 0.765
local terms energy: -301.971739
where:
bonds (distance) C4'-P energy: -49.056
bonds (distance) P-C4' energy: -62.745
flat angles C4'-P-C4' energy: -60.902
flat angles P-C4'-P energy: -43.536
tors. eta vs tors. theta energy: -85.733
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: 7, replica: 1
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -1083.131802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.131802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.886208 (E_RNA)
where:
Base-Base interactions energy: -803.143
where: short stacking energy: -328.652
Base-Backbone interact. energy: -0.241
local terms energy: -280.502166
where:
bonds (distance) C4'-P energy: -39.499
bonds (distance) P-C4' energy: -52.902
flat angles C4'-P-C4' energy: -62.590
flat angles P-C4'-P energy: -32.986
tors. eta vs tors. theta energy: -92.526
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: 8, replica: 4
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -1076.995988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.995988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.462438 (E_RNA)
where:
Base-Base interactions energy: -798.799
where: short stacking energy: -319.162
Base-Backbone interact. energy: -0.240
local terms energy: -282.423684
where:
bonds (distance) C4'-P energy: -44.835
bonds (distance) P-C4' energy: -44.726
flat angles C4'-P-C4' energy: -60.066
flat angles P-C4'-P energy: -40.942
tors. eta vs tors. theta energy: -91.854
Dist. restrs. and SS energy: 4.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -1022.939198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.939198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.173667 (E_RNA)
where:
Base-Base interactions energy: -723.087
where: short stacking energy: -299.408
Base-Backbone interact. energy: -2.506
local terms energy: -300.580985
where:
bonds (distance) C4'-P energy: -61.101
bonds (distance) P-C4' energy: -49.511
flat angles C4'-P-C4' energy: -61.326
flat angles P-C4'-P energy: -42.031
tors. eta vs tors. theta energy: -86.612
Dist. restrs. and SS energy: 3.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -1010.367224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.367224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.247513 (E_RNA)
where:
Base-Base interactions energy: -747.913
where: short stacking energy: -298.576
Base-Backbone interact. energy: -2.282
local terms energy: -267.053016
where:
bonds (distance) C4'-P energy: -46.981
bonds (distance) P-C4' energy: -51.354
flat angles C4'-P-C4' energy: -53.705
flat angles P-C4'-P energy: -36.574
tors. eta vs tors. theta energy: -78.438
Dist. restrs. and SS energy: 6.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -1282.178713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.178713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.028519 (E_RNA)
where:
Base-Base interactions energy: -923.560
where: short stacking energy: -379.437
Base-Backbone interact. energy: 0.126
local terms energy: -359.594771
where:
bonds (distance) C4'-P energy: -62.536
bonds (distance) P-C4' energy: -67.030
flat angles C4'-P-C4' energy: -68.145
flat angles P-C4'-P energy: -50.961
tors. eta vs tors. theta energy: -110.922
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -1237.034453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.034453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.526764 (E_RNA)
where:
Base-Base interactions energy: -886.763
where: short stacking energy: -380.735
Base-Backbone interact. energy: -1.066
local terms energy: -349.697708
where:
bonds (distance) C4'-P energy: -56.105
bonds (distance) P-C4' energy: -61.299
flat angles C4'-P-C4' energy: -73.022
flat angles P-C4'-P energy: -46.865
tors. eta vs tors. theta energy: -112.406
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: 3
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -1215.447023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.447023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.107394 (E_RNA)
where:
Base-Base interactions energy: -874.196
where: short stacking energy: -361.464
Base-Backbone interact. energy: -0.563
local terms energy: -341.348547
where:
bonds (distance) C4'-P energy: -58.436
bonds (distance) P-C4' energy: -62.139
flat angles C4'-P-C4' energy: -68.086
flat angles P-C4'-P energy: -47.343
tors. eta vs tors. theta energy: -105.345
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: 2
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -1211.822633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.822633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.483835 (E_RNA)
where:
Base-Base interactions energy: -870.593
where: short stacking energy: -356.009
Base-Backbone interact. energy: -0.628
local terms energy: -342.263152
where:
bonds (distance) C4'-P energy: -56.561
bonds (distance) P-C4' energy: -55.183
flat angles C4'-P-C4' energy: -66.851
flat angles P-C4'-P energy: -54.568
tors. eta vs tors. theta energy: -109.101
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -1121.696768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.696768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.967041 (E_RNA)
where:
Base-Base interactions energy: -800.328
where: short stacking energy: -325.338
Base-Backbone interact. energy: 4.287
local terms energy: -326.925993
where:
bonds (distance) C4'-P energy: -52.937
bonds (distance) P-C4' energy: -55.113
flat angles C4'-P-C4' energy: -69.421
flat angles P-C4'-P energy: -54.788
tors. eta vs tors. theta energy: -94.666
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -1096.502405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.502405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.769127 (E_RNA)
where:
Base-Base interactions energy: -783.660
where: short stacking energy: -329.687
Base-Backbone interact. energy: 0.733
local terms energy: -314.842245
where:
bonds (distance) C4'-P energy: -54.459
bonds (distance) P-C4' energy: -58.115
flat angles C4'-P-C4' energy: -62.172
flat angles P-C4'-P energy: -45.345
tors. eta vs tors. theta energy: -94.752
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: 7, replica: 9
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -1102.832094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.832094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.686611 (E_RNA)
where:
Base-Base interactions energy: -793.319
where: short stacking energy: -328.496
Base-Backbone interact. energy: -1.972
local terms energy: -309.396394
where:
bonds (distance) C4'-P energy: -57.387
bonds (distance) P-C4' energy: -54.290
flat angles C4'-P-C4' energy: -64.201
flat angles P-C4'-P energy: -41.148
tors. eta vs tors. theta energy: -92.370
Dist. restrs. and SS energy: 1.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -1087.701797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.701797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.593833 (E_RNA)
where:
Base-Base interactions energy: -811.093
where: short stacking energy: -335.580
Base-Backbone interact. energy: -1.121
local terms energy: -278.380032
where:
bonds (distance) C4'-P energy: -40.665
bonds (distance) P-C4' energy: -43.344
flat angles C4'-P-C4' energy: -58.689
flat angles P-C4'-P energy: -43.186
tors. eta vs tors. theta energy: -92.496
Dist. restrs. and SS energy: 2.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -1022.738218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.738218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.567872 (E_RNA)
where:
Base-Base interactions energy: -745.810
where: short stacking energy: -302.678
Base-Backbone interact. energy: -1.152
local terms energy: -278.606195
where:
bonds (distance) C4'-P energy: -47.293
bonds (distance) P-C4' energy: -53.647
flat angles C4'-P-C4' energy: -55.095
flat angles P-C4'-P energy: -37.299
tors. eta vs tors. theta energy: -85.271
Dist. restrs. and SS energy: 2.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -1016.424397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.424397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.585132 (E_RNA)
where:
Base-Base interactions energy: -733.258
where: short stacking energy: -290.199
Base-Backbone interact. energy: 0.165
local terms energy: -292.491502
where:
bonds (distance) C4'-P energy: -55.950
bonds (distance) P-C4' energy: -51.735
flat angles C4'-P-C4' energy: -62.045
flat angles P-C4'-P energy: -38.732
tors. eta vs tors. theta energy: -84.029
Dist. restrs. and SS energy: 9.161 (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: 7
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1279.755049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.755049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.300615 (E_RNA)
where:
Base-Base interactions energy: -924.215
where: short stacking energy: -382.655
Base-Backbone interact. energy: -1.015
local terms energy: -355.070756
where:
bonds (distance) C4'-P energy: -55.983
bonds (distance) P-C4' energy: -64.369
flat angles C4'-P-C4' energy: -68.400
flat angles P-C4'-P energy: -53.532
tors. eta vs tors. theta energy: -112.787
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: 2, replica: 6
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -1233.985019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.985019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.914502 (E_RNA)
where:
Base-Base interactions energy: -881.886
where: short stacking energy: -375.233
Base-Backbone interact. energy: -2.401
local terms energy: -350.627356
where:
bonds (distance) C4'-P energy: -59.928
bonds (distance) P-C4' energy: -58.831
flat angles C4'-P-C4' energy: -73.976
flat angles P-C4'-P energy: -50.464
tors. eta vs tors. theta energy: -107.428
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: 3, replica: 3
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -1224.026156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.026156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.460818 (E_RNA)
where:
Base-Base interactions energy: -872.848
where: short stacking energy: -367.310
Base-Backbone interact. energy: -0.036
local terms energy: -351.576544
where:
bonds (distance) C4'-P energy: -57.173
bonds (distance) P-C4' energy: -64.641
flat angles C4'-P-C4' energy: -76.985
flat angles P-C4'-P energy: -43.618
tors. eta vs tors. theta energy: -109.159
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: 2
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -1192.162584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.162584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.285351 (E_RNA)
where:
Base-Base interactions energy: -848.909
where: short stacking energy: -352.784
Base-Backbone interact. energy: -2.381
local terms energy: -341.995630
where:
bonds (distance) C4'-P energy: -58.930
bonds (distance) P-C4' energy: -48.817
flat angles C4'-P-C4' energy: -75.847
flat angles P-C4'-P energy: -53.311
tors. eta vs tors. theta energy: -105.091
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: 1
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -1129.487933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.487933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.042137 (E_RNA)
where:
Base-Base interactions energy: -812.849
where: short stacking energy: -351.610
Base-Backbone interact. energy: -1.287
local terms energy: -316.906508
where:
bonds (distance) C4'-P energy: -52.494
bonds (distance) P-C4' energy: -52.562
flat angles C4'-P-C4' energy: -62.912
flat angles P-C4'-P energy: -50.753
tors. eta vs tors. theta energy: -98.186
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -1123.615624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.615624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.028097 (E_RNA)
where:
Base-Base interactions energy: -812.056
where: short stacking energy: -339.952
Base-Backbone interact. energy: -0.234
local terms energy: -313.738070
where:
bonds (distance) C4'-P energy: -52.085
bonds (distance) P-C4' energy: -57.710
flat angles C4'-P-C4' energy: -65.849
flat angles P-C4'-P energy: -42.319
tors. eta vs tors. theta energy: -95.775
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: 7, replica: 4
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -1101.063535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.063535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.994538 (E_RNA)
where:
Base-Base interactions energy: -780.792
where: short stacking energy: -339.512
Base-Backbone interact. energy: -1.080
local terms energy: -327.122745
where:
bonds (distance) C4'-P energy: -55.942
bonds (distance) P-C4' energy: -49.897
flat angles C4'-P-C4' energy: -67.798
flat angles P-C4'-P energy: -50.677
tors. eta vs tors. theta energy: -102.808
Dist. restrs. and SS energy: 7.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -1068.161328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.161328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.193959 (E_RNA)
where:
Base-Base interactions energy: -785.732
where: short stacking energy: -310.115
Base-Backbone interact. energy: -0.348
local terms energy: -284.113678
where:
bonds (distance) C4'-P energy: -50.861
bonds (distance) P-C4' energy: -48.758
flat angles C4'-P-C4' energy: -59.519
flat angles P-C4'-P energy: -38.641
tors. eta vs tors. theta energy: -86.335
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: 10
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -1038.888496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.888496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.674667 (E_RNA)
where:
Base-Base interactions energy: -761.303
where: short stacking energy: -310.377
Base-Backbone interact. energy: 1.951
local terms energy: -281.323313
where:
bonds (distance) C4'-P energy: -45.507
bonds (distance) P-C4' energy: -49.351
flat angles C4'-P-C4' energy: -62.893
flat angles P-C4'-P energy: -34.439
tors. eta vs tors. theta energy: -89.133
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: 10, replica: 8
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -1013.262214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.262214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.651842 (E_RNA)
where:
Base-Base interactions energy: -721.262
where: short stacking energy: -289.365
Base-Backbone interact. energy: 2.252
local terms energy: -295.641839
where:
bonds (distance) C4'-P energy: -49.928
bonds (distance) P-C4' energy: -54.441
flat angles C4'-P-C4' energy: -53.606
flat angles P-C4'-P energy: -49.929
tors. eta vs tors. theta energy: -87.738
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1294.082141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.082141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.845476 (E_RNA)
where:
Base-Base interactions energy: -935.350
where: short stacking energy: -381.920
Base-Backbone interact. energy: -1.346
local terms energy: -358.149674
where:
bonds (distance) C4'-P energy: -60.182
bonds (distance) P-C4' energy: -62.428
flat angles C4'-P-C4' energy: -69.318
flat angles P-C4'-P energy: -55.876
tors. eta vs tors. theta energy: -110.346
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -1234.525487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.525487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.950321 (E_RNA)
where:
Base-Base interactions energy: -887.121
where: short stacking energy: -381.349
Base-Backbone interact. energy: -0.968
local terms energy: -346.862104
where:
bonds (distance) C4'-P energy: -62.030
bonds (distance) P-C4' energy: -55.905
flat angles C4'-P-C4' energy: -71.513
flat angles P-C4'-P energy: -46.972
tors. eta vs tors. theta energy: -110.443
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: 3, replica: 3
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -1215.973455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.973455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.357195 (E_RNA)
where:
Base-Base interactions energy: -870.987
where: short stacking energy: -376.418
Base-Backbone interact. energy: -1.710
local terms energy: -343.660302
where:
bonds (distance) C4'-P energy: -51.669
bonds (distance) P-C4' energy: -59.724
flat angles C4'-P-C4' energy: -72.593
flat angles P-C4'-P energy: -50.187
tors. eta vs tors. theta energy: -109.487
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: 2
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -1197.432854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.432854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.170807 (E_RNA)
where:
Base-Base interactions energy: -865.950
where: short stacking energy: -349.048
Base-Backbone interact. energy: 0.028
local terms energy: -332.248116
where:
bonds (distance) C4'-P energy: -48.597
bonds (distance) P-C4' energy: -56.883
flat angles C4'-P-C4' energy: -68.972
flat angles P-C4'-P energy: -50.573
tors. eta vs tors. theta energy: -107.223
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: 5, replica: 1
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -1145.976796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.976796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.517414 (E_RNA)
where:
Base-Base interactions energy: -813.363
where: short stacking energy: -349.505
Base-Backbone interact. energy: -0.874
local terms energy: -333.280626
where:
bonds (distance) C4'-P energy: -56.176
bonds (distance) P-C4' energy: -54.640
flat angles C4'-P-C4' energy: -70.106
flat angles P-C4'-P energy: -51.496
tors. eta vs tors. theta energy: -100.863
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: 6, replica: 4
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -1132.102219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.102219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.218708 (E_RNA)
where:
Base-Base interactions energy: -810.915
where: short stacking energy: -349.537
Base-Backbone interact. energy: -0.172
local terms energy: -327.132479
where:
bonds (distance) C4'-P energy: -55.079
bonds (distance) P-C4' energy: -54.258
flat angles C4'-P-C4' energy: -64.912
flat angles P-C4'-P energy: -50.677
tors. eta vs tors. theta energy: -102.207
Dist. restrs. and SS energy: 6.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -1080.932849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.932849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.903471 (E_RNA)
where:
Base-Base interactions energy: -784.097
where: short stacking energy: -333.598
Base-Backbone interact. energy: -2.801
local terms energy: -297.005053
where:
bonds (distance) C4'-P energy: -42.257
bonds (distance) P-C4' energy: -55.401
flat angles C4'-P-C4' energy: -63.132
flat angles P-C4'-P energy: -44.235
tors. eta vs tors. theta energy: -91.980
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -1076.053536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.053536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.058796 (E_RNA)
where:
Base-Base interactions energy: -779.334
where: short stacking energy: -336.643
Base-Backbone interact. energy: -1.125
local terms energy: -297.600013
where:
bonds (distance) C4'-P energy: -35.976
bonds (distance) P-C4' energy: -58.403
flat angles C4'-P-C4' energy: -67.908
flat angles P-C4'-P energy: -41.230
tors. eta vs tors. theta energy: -94.083
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: 9, replica: 9
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -1047.150176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.150176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.876829 (E_RNA)
where:
Base-Base interactions energy: -769.081
where: short stacking energy: -319.224
Base-Backbone interact. energy: -1.403
local terms energy: -278.392569
where:
bonds (distance) C4'-P energy: -38.964
bonds (distance) P-C4' energy: -53.539
flat angles C4'-P-C4' energy: -60.483
flat angles P-C4'-P energy: -38.344
tors. eta vs tors. theta energy: -87.062
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -1036.388171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.388171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.508683 (E_RNA)
where:
Base-Base interactions energy: -750.171
where: short stacking energy: -305.885
Base-Backbone interact. energy: -1.491
local terms energy: -288.846839
where:
bonds (distance) C4'-P energy: -53.120
bonds (distance) P-C4' energy: -53.349
flat angles C4'-P-C4' energy: -49.788
flat angles P-C4'-P energy: -38.063
tors. eta vs tors. theta energy: -94.527
Dist. restrs. and SS energy: 4.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1297.658246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.658246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.058579 (E_RNA)
where:
Base-Base interactions energy: -936.230
where: short stacking energy: -381.571
Base-Backbone interact. energy: -0.374
local terms energy: -361.454412
where:
bonds (distance) C4'-P energy: -65.827
bonds (distance) P-C4' energy: -59.230
flat angles C4'-P-C4' energy: -72.000
flat angles P-C4'-P energy: -54.583
tors. eta vs tors. theta energy: -109.814
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -1247.989131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.989131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.776322 (E_RNA)
where:
Base-Base interactions energy: -892.715
where: short stacking energy: -388.581
Base-Backbone interact. energy: -0.394
local terms energy: -355.667261
where:
bonds (distance) C4'-P energy: -60.203
bonds (distance) P-C4' energy: -60.176
flat angles C4'-P-C4' energy: -74.744
flat angles P-C4'-P energy: -50.438
tors. eta vs tors. theta energy: -110.105
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: 3, replica: 3
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -1231.327178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.327178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.998572 (E_RNA)
where:
Base-Base interactions energy: -876.021
where: short stacking energy: -376.839
Base-Backbone interact. energy: -0.366
local terms energy: -356.611261
where:
bonds (distance) C4'-P energy: -69.707
bonds (distance) P-C4' energy: -61.639
flat angles C4'-P-C4' energy: -59.379
flat angles P-C4'-P energy: -52.319
tors. eta vs tors. theta energy: -113.568
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: 4, replica: 2
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -1215.782545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.782545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.519304 (E_RNA)
where:
Base-Base interactions energy: -864.906
where: short stacking energy: -360.621
Base-Backbone interact. energy: -1.227
local terms energy: -350.386801
where:
bonds (distance) C4'-P energy: -63.726
bonds (distance) P-C4' energy: -60.589
flat angles C4'-P-C4' energy: -71.120
flat angles P-C4'-P energy: -48.783
tors. eta vs tors. theta energy: -106.169
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: 4
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -1163.595763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.595763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.974063 (E_RNA)
where:
Base-Base interactions energy: -822.148
where: short stacking energy: -364.764
Base-Backbone interact. energy: -0.047
local terms energy: -345.778925
where:
bonds (distance) C4'-P energy: -54.299
bonds (distance) P-C4' energy: -53.725
flat angles C4'-P-C4' energy: -70.731
flat angles P-C4'-P energy: -56.233
tors. eta vs tors. theta energy: -110.790
Dist. restrs. and SS energy: 4.378 (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: 1
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -1093.484605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.484605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.078403 (E_RNA)
where:
Base-Base interactions energy: -791.553
where: short stacking energy: -331.297
Base-Backbone interact. energy: -1.363
local terms energy: -302.162671
where:
bonds (distance) C4'-P energy: -53.820
bonds (distance) P-C4' energy: -49.271
flat angles C4'-P-C4' energy: -67.355
flat angles P-C4'-P energy: -45.378
tors. eta vs tors. theta energy: -86.339
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: 7, replica: 10
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -1099.370141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.370141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.608479 (E_RNA)
where:
Base-Base interactions energy: -807.582
where: short stacking energy: -320.798
Base-Backbone interact. energy: -1.309
local terms energy: -291.716755
where:
bonds (distance) C4'-P energy: -54.449
bonds (distance) P-C4' energy: -55.400
flat angles C4'-P-C4' energy: -60.671
flat angles P-C4'-P energy: -32.190
tors. eta vs tors. theta energy: -89.007
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: 8, replica: 5
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -1057.586233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.586233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.647081 (E_RNA)
where:
Base-Base interactions energy: -771.984
where: short stacking energy: -312.384
Base-Backbone interact. energy: -0.254
local terms energy: -287.409258
where:
bonds (distance) C4'-P energy: -46.087
bonds (distance) P-C4' energy: -46.473
flat angles C4'-P-C4' energy: -60.679
flat angles P-C4'-P energy: -42.191
tors. eta vs tors. theta energy: -91.979
Dist. restrs. and SS energy: 2.061 (S_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: 404
Temperature: 1.300000
Total energy: -1034.085983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.085983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.615397 (E_RNA)
where:
Base-Base interactions energy: -737.891
where: short stacking energy: -322.183
Base-Backbone interact. energy: 3.649
local terms energy: -302.373153
where:
bonds (distance) C4'-P energy: -49.669
bonds (distance) P-C4' energy: -59.455
flat angles C4'-P-C4' energy: -62.394
flat angles P-C4'-P energy: -38.438
tors. eta vs tors. theta energy: -92.418
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: 10, replica: 9
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -1022.762916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.762916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.804500 (E_RNA)
where:
Base-Base interactions energy: -760.974
where: short stacking energy: -309.711
Base-Backbone interact. energy: 3.132
local terms energy: -265.961625
where:
bonds (distance) C4'-P energy: -44.903
bonds (distance) P-C4' energy: -35.901
flat angles C4'-P-C4' energy: -63.249
flat angles P-C4'-P energy: -34.788
tors. eta vs tors. theta energy: -87.122
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: 1, replica: 7
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1291.299734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.299734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.919377 (E_RNA)
where:
Base-Base interactions energy: -930.844
where: short stacking energy: -380.028
Base-Backbone interact. energy: -0.475
local terms energy: -360.601101
where:
bonds (distance) C4'-P energy: -54.628
bonds (distance) P-C4' energy: -65.162
flat angles C4'-P-C4' energy: -79.505
flat angles P-C4'-P energy: -54.876
tors. eta vs tors. theta energy: -106.429
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: 2, replica: 6
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -1236.957736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.957736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.538989 (E_RNA)
where:
Base-Base interactions energy: -887.169
where: short stacking energy: -373.674
Base-Backbone interact. energy: -1.305
local terms energy: -349.064877
where:
bonds (distance) C4'-P energy: -57.027
bonds (distance) P-C4' energy: -56.200
flat angles C4'-P-C4' energy: -72.942
flat angles P-C4'-P energy: -53.860
tors. eta vs tors. theta energy: -109.036
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: 3
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -1209.790904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.790904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.918425 (E_RNA)
where:
Base-Base interactions energy: -870.081
where: short stacking energy: -367.248
Base-Backbone interact. energy: -1.466
local terms energy: -338.371172
where:
bonds (distance) C4'-P energy: -51.223
bonds (distance) P-C4' energy: -59.474
flat angles C4'-P-C4' energy: -70.240
flat angles P-C4'-P energy: -51.604
tors. eta vs tors. theta energy: -105.830
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -1194.525568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.525568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.289089 (E_RNA)
where:
Base-Base interactions energy: -868.209
where: short stacking energy: -375.217
Base-Backbone interact. energy: -0.212
local terms energy: -326.867638
where:
bonds (distance) C4'-P energy: -42.290
bonds (distance) P-C4' energy: -65.178
flat angles C4'-P-C4' energy: -66.063
flat angles P-C4'-P energy: -47.155
tors. eta vs tors. theta energy: -106.181
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: 5, replica: 4
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -1165.278924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.278924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.730803 (E_RNA)
where:
Base-Base interactions energy: -828.109
where: short stacking energy: -354.716
Base-Backbone interact. energy: -0.551
local terms energy: -340.071143
where:
bonds (distance) C4'-P energy: -54.558
bonds (distance) P-C4' energy: -61.118
flat angles C4'-P-C4' energy: -66.927
flat angles P-C4'-P energy: -46.534
tors. eta vs tors. theta energy: -110.934
Dist. restrs. and SS energy: 3.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -1109.080362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.080362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.239635 (E_RNA)
where:
Base-Base interactions energy: -793.021
where: short stacking energy: -341.842
Base-Backbone interact. energy: 1.288
local terms energy: -319.506278
where:
bonds (distance) C4'-P energy: -65.562
bonds (distance) P-C4' energy: -46.496
flat angles C4'-P-C4' energy: -66.891
flat angles P-C4'-P energy: -44.545
tors. eta vs tors. theta energy: -96.012
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: 7, replica: 1
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -1085.124748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.124748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.387468 (E_RNA)
where:
Base-Base interactions energy: -783.545
where: short stacking energy: -330.619
Base-Backbone interact. energy: -1.940
local terms energy: -300.901855
where:
bonds (distance) C4'-P energy: -51.394
bonds (distance) P-C4' energy: -48.854
flat angles C4'-P-C4' energy: -68.184
flat angles P-C4'-P energy: -42.298
tors. eta vs tors. theta energy: -90.171
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -1072.872740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.872740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.873960 (E_RNA)
where:
Base-Base interactions energy: -769.754
where: short stacking energy: -323.962
Base-Backbone interact. energy: 0.126
local terms energy: -304.245239
where:
bonds (distance) C4'-P energy: -47.434
bonds (distance) P-C4' energy: -57.260
flat angles C4'-P-C4' energy: -59.570
flat angles P-C4'-P energy: -42.544
tors. eta vs tors. theta energy: -97.437
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: 5
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -1066.337898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.337898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.719422 (E_RNA)
where:
Base-Base interactions energy: -772.081
where: short stacking energy: -323.261
Base-Backbone interact. energy: -1.639
local terms energy: -294.999325
where:
bonds (distance) C4'-P energy: -46.894
bonds (distance) P-C4' energy: -58.213
flat angles C4'-P-C4' energy: -53.824
flat angles P-C4'-P energy: -44.407
tors. eta vs tors. theta energy: -91.661
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -1011.128282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.128282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.545724 (E_RNA)
where:
Base-Base interactions energy: -731.752
where: short stacking energy: -291.863
Base-Backbone interact. energy: -0.654
local terms energy: -280.139397
where:
bonds (distance) C4'-P energy: -48.404
bonds (distance) P-C4' energy: -53.390
flat angles C4'-P-C4' energy: -61.902
flat angles P-C4'-P energy: -33.350
tors. eta vs tors. theta energy: -83.093
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: 1, replica: 7
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1280.881347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.881347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.439192 (E_RNA)
where:
Base-Base interactions energy: -923.721
where: short stacking energy: -383.084
Base-Backbone interact. energy: -1.636
local terms energy: -356.082664
where:
bonds (distance) C4'-P energy: -60.991
bonds (distance) P-C4' energy: -60.949
flat angles C4'-P-C4' energy: -76.131
flat angles P-C4'-P energy: -46.842
tors. eta vs tors. theta energy: -111.169
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: 6
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -1236.514142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.514142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.189009 (E_RNA)
where:
Base-Base interactions energy: -880.118
where: short stacking energy: -379.167
Base-Backbone interact. energy: -0.991
local terms energy: -356.080405
where:
bonds (distance) C4'-P energy: -55.274
bonds (distance) P-C4' energy: -67.114
flat angles C4'-P-C4' energy: -68.807
flat angles P-C4'-P energy: -55.022
tors. eta vs tors. theta energy: -109.862
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: 406
Temperature: 1.000000
Total energy: -1226.201796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.201796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.908382 (E_RNA)
where:
Base-Base interactions energy: -875.315
where: short stacking energy: -370.714
Base-Backbone interact. energy: -0.379
local terms energy: -351.213750
where:
bonds (distance) C4'-P energy: -57.924
bonds (distance) P-C4' energy: -59.890
flat angles C4'-P-C4' energy: -74.093
flat angles P-C4'-P energy: -49.280
tors. eta vs tors. theta energy: -110.026
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: 2
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -1191.941508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.941508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.551724 (E_RNA)
where:
Base-Base interactions energy: -862.991
where: short stacking energy: -363.192
Base-Backbone interact. energy: 0.327
local terms energy: -329.888011
where:
bonds (distance) C4'-P energy: -42.089
bonds (distance) P-C4' energy: -60.373
flat angles C4'-P-C4' energy: -72.673
flat angles P-C4'-P energy: -45.804
tors. eta vs tors. theta energy: -108.949
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: 10
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -1165.021610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.021610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.241033 (E_RNA)
where:
Base-Base interactions energy: -860.167
where: short stacking energy: -356.868
Base-Backbone interact. energy: -1.064
local terms energy: -305.010352
where:
bonds (distance) C4'-P energy: -43.470
bonds (distance) P-C4' energy: -51.324
flat angles C4'-P-C4' energy: -63.370
flat angles P-C4'-P energy: -45.321
tors. eta vs tors. theta energy: -101.526
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -1126.394419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.394419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.624027 (E_RNA)
where:
Base-Base interactions energy: -823.826
where: short stacking energy: -338.266
Base-Backbone interact. energy: -0.470
local terms energy: -303.328323
where:
bonds (distance) C4'-P energy: -51.871
bonds (distance) P-C4' energy: -50.666
flat angles C4'-P-C4' energy: -66.203
flat angles P-C4'-P energy: -33.067
tors. eta vs tors. theta energy: -101.522
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -1078.414680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.414680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.708822 (E_RNA)
where:
Base-Base interactions energy: -788.316
where: short stacking energy: -319.188
Base-Backbone interact. energy: -1.364
local terms energy: -291.029049
where:
bonds (distance) C4'-P energy: -53.353
bonds (distance) P-C4' energy: -46.723
flat angles C4'-P-C4' energy: -60.194
flat angles P-C4'-P energy: -41.277
tors. eta vs tors. theta energy: -89.481
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: 8, replica: 1
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -1055.835697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.835697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.613483 (E_RNA)
where:
Base-Base interactions energy: -784.891
where: short stacking energy: -329.418
Base-Backbone interact. energy: 0.374
local terms energy: -272.096054
where:
bonds (distance) C4'-P energy: -40.534
bonds (distance) P-C4' energy: -46.234
flat angles C4'-P-C4' energy: -61.593
flat angles P-C4'-P energy: -31.165
tors. eta vs tors. theta energy: -92.570
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: 9, replica: 5
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -1062.294325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.294325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.519430 (E_RNA)
where:
Base-Base interactions energy: -770.203
where: short stacking energy: -336.219
Base-Backbone interact. energy: -0.097
local terms energy: -293.219941
where:
bonds (distance) C4'-P energy: -39.037
bonds (distance) P-C4' energy: -55.321
flat angles C4'-P-C4' energy: -62.163
flat angles P-C4'-P energy: -41.544
tors. eta vs tors. theta energy: -95.155
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -1015.648120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.648120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.145401 (E_RNA)
where:
Base-Base interactions energy: -759.568
where: short stacking energy: -305.730
Base-Backbone interact. energy: -1.707
local terms energy: -255.871156
where:
bonds (distance) C4'-P energy: -33.183
bonds (distance) P-C4' energy: -44.413
flat angles C4'-P-C4' energy: -58.427
flat angles P-C4'-P energy: -30.300
tors. eta vs tors. theta energy: -89.548
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: 1, replica: 7
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1282.006744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.006744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.245852 (E_RNA)
where:
Base-Base interactions energy: -919.988
where: short stacking energy: -374.721
Base-Backbone interact. energy: 2.309
local terms energy: -364.566790
where:
bonds (distance) C4'-P energy: -61.770
bonds (distance) P-C4' energy: -69.574
flat angles C4'-P-C4' energy: -77.607
flat angles P-C4'-P energy: -44.632
tors. eta vs tors. theta energy: -110.985
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -1229.220596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.220596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.620061 (E_RNA)
where:
Base-Base interactions energy: -887.352
where: short stacking energy: -368.105
Base-Backbone interact. energy: -0.839
local terms energy: -341.428146
where:
bonds (distance) C4'-P energy: -53.898
bonds (distance) P-C4' energy: -57.320
flat angles C4'-P-C4' energy: -74.519
flat angles P-C4'-P energy: -48.486
tors. eta vs tors. theta energy: -107.206
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -1220.989137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.989137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.794221 (E_RNA)
where:
Base-Base interactions energy: -867.269
where: short stacking energy: -379.385
Base-Backbone interact. energy: -0.574
local terms energy: -353.950793
where:
bonds (distance) C4'-P energy: -58.432
bonds (distance) P-C4' energy: -62.257
flat angles C4'-P-C4' energy: -72.703
flat angles P-C4'-P energy: -46.084
tors. eta vs tors. theta energy: -114.475
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -1198.742224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.742224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.438200 (E_RNA)
where:
Base-Base interactions energy: -870.032
where: short stacking energy: -369.871
Base-Backbone interact. energy: -1.372
local terms energy: -328.034460
where:
bonds (distance) C4'-P energy: -57.247
bonds (distance) P-C4' energy: -54.643
flat angles C4'-P-C4' energy: -70.343
flat angles P-C4'-P energy: -42.731
tors. eta vs tors. theta energy: -103.071
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: 5, replica: 10
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -1142.368083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.368083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.747981 (E_RNA)
where:
Base-Base interactions energy: -830.868
where: short stacking energy: -329.746
Base-Backbone interact. energy: 0.901
local terms energy: -313.780930
where:
bonds (distance) C4'-P energy: -54.916
bonds (distance) P-C4' energy: -57.916
flat angles C4'-P-C4' energy: -63.761
flat angles P-C4'-P energy: -44.652
tors. eta vs tors. theta energy: -92.536
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -1144.371898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.371898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.406924 (E_RNA)
where:
Base-Base interactions energy: -829.684
where: short stacking energy: -345.016
Base-Backbone interact. energy: -0.649
local terms energy: -317.073505
where:
bonds (distance) C4'-P energy: -56.197
bonds (distance) P-C4' energy: -57.825
flat angles C4'-P-C4' energy: -57.786
flat angles P-C4'-P energy: -44.028
tors. eta vs tors. theta energy: -101.237
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: 7, replica: 8
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -1094.843872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.843872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.091532 (E_RNA)
where:
Base-Base interactions energy: -799.032
where: short stacking energy: -339.823
Base-Backbone interact. energy: -1.392
local terms energy: -296.666600
where:
bonds (distance) C4'-P energy: -53.895
bonds (distance) P-C4' energy: -43.286
flat angles C4'-P-C4' energy: -67.565
flat angles P-C4'-P energy: -38.146
tors. eta vs tors. theta energy: -93.775
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -1070.709158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.709158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.498364 (E_RNA)
where:
Base-Base interactions energy: -783.896
where: short stacking energy: -338.686
Base-Backbone interact. energy: 0.390
local terms energy: -287.991918
where:
bonds (distance) C4'-P energy: -48.101
bonds (distance) P-C4' energy: -46.651
flat angles C4'-P-C4' energy: -55.758
flat angles P-C4'-P energy: -42.215
tors. eta vs tors. theta energy: -95.267
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: 9, replica: 1
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -1076.742058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.742058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.275386 (E_RNA)
where:
Base-Base interactions energy: -772.575
where: short stacking energy: -324.277
Base-Backbone interact. energy: 0.373
local terms energy: -306.073338
where:
bonds (distance) C4'-P energy: -57.142
bonds (distance) P-C4' energy: -51.471
flat angles C4'-P-C4' energy: -66.581
flat angles P-C4'-P energy: -40.716
tors. eta vs tors. theta energy: -90.164
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -1013.012556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.012556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.709151 (E_RNA)
where:
Base-Base interactions energy: -718.112
where: short stacking energy: -294.408
Base-Backbone interact. energy: -0.868
local terms energy: -302.729201
where:
bonds (distance) C4'-P energy: -56.847
bonds (distance) P-C4' energy: -58.009
flat angles C4'-P-C4' energy: -62.470
flat angles P-C4'-P energy: -35.757
tors. eta vs tors. theta energy: -89.645
Dist. restrs. and SS energy: 8.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1290.014588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.014588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.894381 (E_RNA)
where:
Base-Base interactions energy: -921.234
where: short stacking energy: -381.107
Base-Backbone interact. energy: -1.342
local terms energy: -368.317685
where:
bonds (distance) C4'-P energy: -64.860
bonds (distance) P-C4' energy: -63.935
flat angles C4'-P-C4' energy: -72.128
flat angles P-C4'-P energy: -58.476
tors. eta vs tors. theta energy: -108.919
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: 2, replica: 6
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -1233.770101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.770101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.411517 (E_RNA)
where:
Base-Base interactions energy: -887.642
where: short stacking energy: -387.613
Base-Backbone interact. energy: -0.233
local terms energy: -346.536405
where:
bonds (distance) C4'-P energy: -46.248
bonds (distance) P-C4' energy: -67.129
flat angles C4'-P-C4' energy: -74.662
flat angles P-C4'-P energy: -53.170
tors. eta vs tors. theta energy: -105.328
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: 3, replica: 2
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -1220.247501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.247501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.889552 (E_RNA)
where:
Base-Base interactions energy: -873.021
where: short stacking energy: -372.822
Base-Backbone interact. energy: -0.210
local terms energy: -347.659051
where:
bonds (distance) C4'-P energy: -48.812
bonds (distance) P-C4' energy: -65.717
flat angles C4'-P-C4' energy: -73.451
flat angles P-C4'-P energy: -47.125
tors. eta vs tors. theta energy: -112.554
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: 4, replica: 3
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -1197.387540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.387540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.774556 (E_RNA)
where:
Base-Base interactions energy: -859.698
where: short stacking energy: -359.436
Base-Backbone interact. energy: -0.379
local terms energy: -337.698106
where:
bonds (distance) C4'-P energy: -58.465
bonds (distance) P-C4' energy: -59.174
flat angles C4'-P-C4' energy: -70.236
flat angles P-C4'-P energy: -43.712
tors. eta vs tors. theta energy: -106.111
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -1142.983276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.983276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.637545 (E_RNA)
where:
Base-Base interactions energy: -827.620
where: short stacking energy: -348.177
Base-Backbone interact. energy: 0.394
local terms energy: -316.411529
where:
bonds (distance) C4'-P energy: -46.483
bonds (distance) P-C4' energy: -52.571
flat angles C4'-P-C4' energy: -72.122
flat angles P-C4'-P energy: -50.088
tors. eta vs tors. theta energy: -95.149
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -1158.617346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.617346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.489506 (E_RNA)
where:
Base-Base interactions energy: -834.385
where: short stacking energy: -351.479
Base-Backbone interact. energy: -0.330
local terms energy: -325.774150
where:
bonds (distance) C4'-P energy: -49.926
bonds (distance) P-C4' energy: -48.552
flat angles C4'-P-C4' energy: -71.259
flat angles P-C4'-P energy: -51.948
tors. eta vs tors. theta energy: -104.089
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: 7, replica: 5
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -1126.385942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.385942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.698456 (E_RNA)
where:
Base-Base interactions energy: -802.516
where: short stacking energy: -333.672
Base-Backbone interact. energy: 3.482
local terms energy: -328.664517
where:
bonds (distance) C4'-P energy: -49.008
bonds (distance) P-C4' energy: -63.727
flat angles C4'-P-C4' energy: -67.029
flat angles P-C4'-P energy: -53.395
tors. eta vs tors. theta energy: -95.505
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -1038.254558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.254558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.370977 (E_RNA)
where:
Base-Base interactions energy: -751.576
where: short stacking energy: -305.707
Base-Backbone interact. energy: -0.456
local terms energy: -287.339495
where:
bonds (distance) C4'-P energy: -54.960
bonds (distance) P-C4' energy: -60.047
flat angles C4'-P-C4' energy: -58.092
flat angles P-C4'-P energy: -29.182
tors. eta vs tors. theta energy: -85.058
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -1060.688525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.688525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.201577 (E_RNA)
where:
Base-Base interactions energy: -754.459
where: short stacking energy: -310.619
Base-Backbone interact. energy: -1.308
local terms energy: -307.434490
where:
bonds (distance) C4'-P energy: -55.987
bonds (distance) P-C4' energy: -50.617
flat angles C4'-P-C4' energy: -65.690
flat angles P-C4'-P energy: -38.566
tors. eta vs tors. theta energy: -96.575
Dist. restrs. and SS energy: 2.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -992.119275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.119275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.399140 (E_RNA)
where:
Base-Base interactions energy: -719.707
where: short stacking energy: -293.992
Base-Backbone interact. energy: -0.522
local terms energy: -274.170119
where:
bonds (distance) C4'-P energy: -50.225
bonds (distance) P-C4' energy: -52.656
flat angles C4'-P-C4' energy: -50.126
flat angles P-C4'-P energy: -37.957
tors. eta vs tors. theta energy: -83.205
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: 1, replica: 7
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1291.726615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.726615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.341329 (E_RNA)
where:
Base-Base interactions energy: -928.162
where: short stacking energy: -383.226
Base-Backbone interact. energy: -1.695
local terms energy: -362.484631
where:
bonds (distance) C4'-P energy: -65.451
bonds (distance) P-C4' energy: -59.057
flat angles C4'-P-C4' energy: -72.006
flat angles P-C4'-P energy: -56.900
tors. eta vs tors. theta energy: -109.071
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -1242.043488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.043488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.808059 (E_RNA)
where:
Base-Base interactions energy: -881.648
where: short stacking energy: -375.957
Base-Backbone interact. energy: -0.423
local terms energy: -360.737122
where:
bonds (distance) C4'-P energy: -68.956
bonds (distance) P-C4' energy: -61.919
flat angles C4'-P-C4' energy: -72.193
flat angles P-C4'-P energy: -54.703
tors. eta vs tors. theta energy: -102.965
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: 3, replica: 2
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -1191.796735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.796735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.614287 (E_RNA)
where:
Base-Base interactions energy: -868.325
where: short stacking energy: -360.349
Base-Backbone interact. energy: -0.952
local terms energy: -323.337842
where:
bonds (distance) C4'-P energy: -48.376
bonds (distance) P-C4' energy: -54.769
flat angles C4'-P-C4' energy: -67.833
flat angles P-C4'-P energy: -48.658
tors. eta vs tors. theta energy: -103.703
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -1187.501423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.501423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.321497 (E_RNA)
where:
Base-Base interactions energy: -852.235
where: short stacking energy: -359.671
Base-Backbone interact. energy: -0.102
local terms energy: -335.984482
where:
bonds (distance) C4'-P energy: -49.066
bonds (distance) P-C4' energy: -63.539
flat angles C4'-P-C4' energy: -67.007
flat angles P-C4'-P energy: -49.969
tors. eta vs tors. theta energy: -106.404
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: 409
Temperature: 1.100000
Total energy: -1168.532314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.532314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.659710 (E_RNA)
where:
Base-Base interactions energy: -833.923
where: short stacking energy: -347.466
Base-Backbone interact. energy: -1.558
local terms energy: -334.178033
where:
bonds (distance) C4'-P energy: -61.481
bonds (distance) P-C4' energy: -66.880
flat angles C4'-P-C4' energy: -65.655
flat angles P-C4'-P energy: -42.337
tors. eta vs tors. theta energy: -97.824
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -1126.888188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.888188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.992308 (E_RNA)
where:
Base-Base interactions energy: -813.456
where: short stacking energy: -339.921
Base-Backbone interact. energy: -1.133
local terms energy: -313.403252
where:
bonds (distance) C4'-P energy: -55.372
bonds (distance) P-C4' energy: -56.610
flat angles C4'-P-C4' energy: -61.861
flat angles P-C4'-P energy: -44.094
tors. eta vs tors. theta energy: -95.467
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -1116.056124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.056124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.145284 (E_RNA)
where:
Base-Base interactions energy: -790.600
where: short stacking energy: -328.337
Base-Backbone interact. energy: -0.955
local terms energy: -328.590289
where:
bonds (distance) C4'-P energy: -51.955
bonds (distance) P-C4' energy: -57.391
flat angles C4'-P-C4' energy: -70.807
flat angles P-C4'-P energy: -43.267
tors. eta vs tors. theta energy: -105.170
Dist. restrs. and SS energy: 4.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -1083.308444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.308444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.757325 (E_RNA)
where:
Base-Base interactions energy: -772.969
where: short stacking energy: -313.463
Base-Backbone interact. energy: -1.557
local terms energy: -310.230672
where:
bonds (distance) C4'-P energy: -58.237
bonds (distance) P-C4' energy: -44.440
flat angles C4'-P-C4' energy: -72.649
flat angles P-C4'-P energy: -45.936
tors. eta vs tors. theta energy: -88.969
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: 9, replica: 8
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -1019.911247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.911247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.372922 (E_RNA)
where:
Base-Base interactions energy: -757.654
where: short stacking energy: -314.949
Base-Backbone interact. energy: 0.930
local terms energy: -266.648070
where:
bonds (distance) C4'-P energy: -40.956
bonds (distance) P-C4' energy: -53.771
flat angles C4'-P-C4' energy: -60.847
flat angles P-C4'-P energy: -23.852
tors. eta vs tors. theta energy: -87.222
Dist. restrs. and SS energy: 3.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -995.993953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.993953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.942081 (E_RNA)
where:
Base-Base interactions energy: -722.914
where: short stacking energy: -286.279
Base-Backbone interact. energy: -1.681
local terms energy: -272.346707
where:
bonds (distance) C4'-P energy: -46.091
bonds (distance) P-C4' energy: -50.841
flat angles C4'-P-C4' energy: -59.415
flat angles P-C4'-P energy: -37.462
tors. eta vs tors. theta energy: -78.537
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: 1, replica: 6
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1248.999479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.999479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.562627 (E_RNA)
where:
Base-Base interactions energy: -888.064
where: short stacking energy: -371.208
Base-Backbone interact. energy: -2.049
local terms energy: -359.449828
where:
bonds (distance) C4'-P energy: -61.768
bonds (distance) P-C4' energy: -65.685
flat angles C4'-P-C4' energy: -72.960
flat angles P-C4'-P energy: -54.162
tors. eta vs tors. theta energy: -104.874
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: 7
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -1267.331648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.331648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.242321 (E_RNA)
where:
Base-Base interactions energy: -918.797
where: short stacking energy: -377.410
Base-Backbone interact. energy: -0.893
local terms energy: -348.552440
where:
bonds (distance) C4'-P energy: -61.909
bonds (distance) P-C4' energy: -54.965
flat angles C4'-P-C4' energy: -73.663
flat angles P-C4'-P energy: -47.780
tors. eta vs tors. theta energy: -110.235
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -1225.757999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.757999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.080998 (E_RNA)
where:
Base-Base interactions energy: -878.024
where: short stacking energy: -370.999
Base-Backbone interact. energy: -0.486
local terms energy: -348.570620
where:
bonds (distance) C4'-P energy: -59.037
bonds (distance) P-C4' energy: -58.732
flat angles C4'-P-C4' energy: -72.393
flat angles P-C4'-P energy: -50.827
tors. eta vs tors. theta energy: -107.581
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -1183.785752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.785752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.509863 (E_RNA)
where:
Base-Base interactions energy: -851.110
where: short stacking energy: -375.684
Base-Backbone interact. energy: -1.934
local terms energy: -331.465655
where:
bonds (distance) C4'-P energy: -55.508
bonds (distance) P-C4' energy: -54.568
flat angles C4'-P-C4' energy: -61.707
flat angles P-C4'-P energy: -44.204
tors. eta vs tors. theta energy: -115.479
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -1147.164381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.164381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.554674 (E_RNA)
where:
Base-Base interactions energy: -825.178
where: short stacking energy: -353.891
Base-Backbone interact. energy: -0.119
local terms energy: -322.257358
where:
bonds (distance) C4'-P energy: -47.564
bonds (distance) P-C4' energy: -61.322
flat angles C4'-P-C4' energy: -62.956
flat angles P-C4'-P energy: -53.742
tors. eta vs tors. theta energy: -96.673
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -1162.932535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.932535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.211952 (E_RNA)
where:
Base-Base interactions energy: -831.392
where: short stacking energy: -360.614
Base-Backbone interact. energy: -1.180
local terms energy: -331.639400
where:
bonds (distance) C4'-P energy: -53.528
bonds (distance) P-C4' energy: -59.615
flat angles C4'-P-C4' energy: -65.366
flat angles P-C4'-P energy: -54.672
tors. eta vs tors. theta energy: -98.459
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -1125.087074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.087074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.924781 (E_RNA)
where:
Base-Base interactions energy: -810.527
where: short stacking energy: -343.803
Base-Backbone interact. energy: -1.633
local terms energy: -318.764957
where:
bonds (distance) C4'-P energy: -56.602
bonds (distance) P-C4' energy: -52.149
flat angles C4'-P-C4' energy: -67.737
flat angles P-C4'-P energy: -37.090
tors. eta vs tors. theta energy: -105.187
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: 1
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -1062.647525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.647525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.299412 (E_RNA)
where:
Base-Base interactions energy: -777.972
where: short stacking energy: -324.073
Base-Backbone interact. energy: 0.170
local terms energy: -287.496976
where:
bonds (distance) C4'-P energy: -55.580
bonds (distance) P-C4' energy: -47.161
flat angles C4'-P-C4' energy: -62.950
flat angles P-C4'-P energy: -36.929
tors. eta vs tors. theta energy: -84.878
Dist. restrs. and SS energy: 2.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -1020.601616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.601616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.991936 (E_RNA)
where:
Base-Base interactions energy: -742.719
where: short stacking energy: -299.758
Base-Backbone interact. energy: -1.331
local terms energy: -279.942531
where:
bonds (distance) C4'-P energy: -48.132
bonds (distance) P-C4' energy: -58.289
flat angles C4'-P-C4' energy: -60.187
flat angles P-C4'-P energy: -32.093
tors. eta vs tors. theta energy: -81.241
Dist. restrs. and SS energy: 3.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -1004.545492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.545492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.613985 (E_RNA)
where:
Base-Base interactions energy: -734.848
where: short stacking energy: -304.404
Base-Backbone interact. energy: -0.450
local terms energy: -272.315569
where:
bonds (distance) C4'-P energy: -39.526
bonds (distance) P-C4' energy: -49.014
flat angles C4'-P-C4' energy: -61.737
flat angles P-C4'-P energy: -36.432
tors. eta vs tors. theta energy: -85.606
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: 6
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1253.298961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.298961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.656652 (E_RNA)
where:
Base-Base interactions energy: -895.052
where: short stacking energy: -385.619
Base-Backbone interact. energy: 2.642
local terms energy: -362.246446
where:
bonds (distance) C4'-P energy: -59.984
bonds (distance) P-C4' energy: -65.391
flat angles C4'-P-C4' energy: -69.168
flat angles P-C4'-P energy: -55.695
tors. eta vs tors. theta energy: -112.009
Dist. restrs. and SS energy: 1.358 (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: 7
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -1264.495429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.495429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.518646 (E_RNA)
where:
Base-Base interactions energy: -902.973
where: short stacking energy: -376.996
Base-Backbone interact. energy: -0.671
local terms energy: -361.874524
where:
bonds (distance) C4'-P energy: -67.495
bonds (distance) P-C4' energy: -64.439
flat angles C4'-P-C4' energy: -70.184
flat angles P-C4'-P energy: -52.754
tors. eta vs tors. theta energy: -107.003
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: 3, replica: 2
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -1210.619167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.619167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.207410 (E_RNA)
where:
Base-Base interactions energy: -858.243
where: short stacking energy: -370.048
Base-Backbone interact. energy: -0.390
local terms energy: -352.574356
where:
bonds (distance) C4'-P energy: -62.112
bonds (distance) P-C4' energy: -61.423
flat angles C4'-P-C4' energy: -71.925
flat angles P-C4'-P energy: -52.003
tors. eta vs tors. theta energy: -105.112
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -1187.367948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.367948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.931407 (E_RNA)
where:
Base-Base interactions energy: -870.580
where: short stacking energy: -374.405
Base-Backbone interact. energy: -0.114
local terms energy: -317.237944
where:
bonds (distance) C4'-P energy: -47.814
bonds (distance) P-C4' energy: -52.953
flat angles C4'-P-C4' energy: -61.512
flat angles P-C4'-P energy: -50.262
tors. eta vs tors. theta energy: -104.698
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: 5, replica: 5
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -1151.667368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.667368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.114419 (E_RNA)
where:
Base-Base interactions energy: -816.365
where: short stacking energy: -352.601
Base-Backbone interact. energy: -0.821
local terms energy: -335.928996
where:
bonds (distance) C4'-P energy: -69.379
bonds (distance) P-C4' energy: -54.349
flat angles C4'-P-C4' energy: -62.198
flat angles P-C4'-P energy: -47.693
tors. eta vs tors. theta energy: -102.310
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: 6, replica: 10
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -1142.294829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.294829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.592393 (E_RNA)
where:
Base-Base interactions energy: -835.425
where: short stacking energy: -353.933
Base-Backbone interact. energy: 2.331
local terms energy: -311.498822
where:
bonds (distance) C4'-P energy: -52.148
bonds (distance) P-C4' energy: -55.420
flat angles C4'-P-C4' energy: -61.614
flat angles P-C4'-P energy: -50.520
tors. eta vs tors. theta energy: -91.797
Dist. restrs. and SS energy: 2.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -1121.306704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.306704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.435838 (E_RNA)
where:
Base-Base interactions energy: -806.003
where: short stacking energy: -343.412
Base-Backbone interact. energy: -1.095
local terms energy: -321.337058
where:
bonds (distance) C4'-P energy: -49.030
bonds (distance) P-C4' energy: -52.564
flat angles C4'-P-C4' energy: -67.095
flat angles P-C4'-P energy: -50.207
tors. eta vs tors. theta energy: -102.441
Dist. restrs. and SS energy: 7.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -1066.154959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.154959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.121001 (E_RNA)
where:
Base-Base interactions energy: -772.519
where: short stacking energy: -308.630
Base-Backbone interact. energy: -0.355
local terms energy: -295.247545
where:
bonds (distance) C4'-P energy: -59.969
bonds (distance) P-C4' energy: -55.679
flat angles C4'-P-C4' energy: -58.405
flat angles P-C4'-P energy: -30.066
tors. eta vs tors. theta energy: -91.129
Dist. restrs. and SS energy: 1.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -1036.467166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.467166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.548039 (E_RNA)
where:
Base-Base interactions energy: -770.139
where: short stacking energy: -296.126
Base-Backbone interact. energy: 2.003
local terms energy: -269.412153
where:
bonds (distance) C4'-P energy: -37.964
bonds (distance) P-C4' energy: -35.623
flat angles C4'-P-C4' energy: -66.273
flat angles P-C4'-P energy: -46.665
tors. eta vs tors. theta energy: -82.887
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: 10, replica: 8
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -1000.012087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.012087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.892241 (E_RNA)
where:
Base-Base interactions energy: -738.536
where: short stacking energy: -308.608
Base-Backbone interact. energy: 3.640
local terms energy: -266.996500
where:
bonds (distance) C4'-P energy: -45.295
bonds (distance) P-C4' energy: -36.448
flat angles C4'-P-C4' energy: -62.939
flat angles P-C4'-P energy: -39.756
tors. eta vs tors. theta energy: -82.559
Dist. restrs. and SS energy: 1.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1266.868319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.868319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.428255 (E_RNA)
where:
Base-Base interactions energy: -906.586
where: short stacking energy: -375.084
Base-Backbone interact. energy: -1.201
local terms energy: -359.641489
where:
bonds (distance) C4'-P energy: -58.007
bonds (distance) P-C4' energy: -67.486
flat angles C4'-P-C4' energy: -70.773
flat angles P-C4'-P energy: -53.613
tors. eta vs tors. theta energy: -109.763
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -1271.367537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.367537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.193532 (E_RNA)
where:
Base-Base interactions energy: -904.652
where: short stacking energy: -383.582
Base-Backbone interact. energy: -0.410
local terms energy: -367.131067
where:
bonds (distance) C4'-P energy: -55.102
bonds (distance) P-C4' energy: -64.629
flat angles C4'-P-C4' energy: -80.271
flat angles P-C4'-P energy: -55.440
tors. eta vs tors. theta energy: -111.690
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -1209.113344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.113344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.699513 (E_RNA)
where:
Base-Base interactions energy: -869.734
where: short stacking energy: -365.524
Base-Backbone interact. energy: -1.588
local terms energy: -338.377945
where:
bonds (distance) C4'-P energy: -65.279
bonds (distance) P-C4' energy: -47.484
flat angles C4'-P-C4' energy: -72.521
flat angles P-C4'-P energy: -49.466
tors. eta vs tors. theta energy: -103.628
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -1189.311088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.311088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.119585 (E_RNA)
where:
Base-Base interactions energy: -857.420
where: short stacking energy: -351.438
Base-Backbone interact. energy: -0.857
local terms energy: -331.842997
where:
bonds (distance) C4'-P energy: -48.400
bonds (distance) P-C4' energy: -52.288
flat angles C4'-P-C4' energy: -68.660
flat angles P-C4'-P energy: -57.033
tors. eta vs tors. theta energy: -105.463
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: 5
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -1179.248169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.248169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.295727 (E_RNA)
where:
Base-Base interactions energy: -846.379
where: short stacking energy: -361.068
Base-Backbone interact. energy: -0.399
local terms energy: -333.517449
where:
bonds (distance) C4'-P energy: -53.659
bonds (distance) P-C4' energy: -62.302
flat angles C4'-P-C4' energy: -67.499
flat angles P-C4'-P energy: -50.978
tors. eta vs tors. theta energy: -99.080
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -1130.518999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.518999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.016861 (E_RNA)
where:
Base-Base interactions energy: -818.255
where: short stacking energy: -331.283
Base-Backbone interact. energy: -1.946
local terms energy: -319.815918
where:
bonds (distance) C4'-P energy: -64.702
bonds (distance) P-C4' energy: -50.760
flat angles C4'-P-C4' energy: -63.557
flat angles P-C4'-P energy: -45.269
tors. eta vs tors. theta energy: -95.527
Dist. restrs. and SS energy: 9.498 (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: 4
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -1106.200059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.200059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.908058 (E_RNA)
where:
Base-Base interactions energy: -805.906
where: short stacking energy: -338.938
Base-Backbone interact. energy: 0.052
local terms energy: -303.054197
where:
bonds (distance) C4'-P energy: -50.670
bonds (distance) P-C4' energy: -44.856
flat angles C4'-P-C4' energy: -67.656
flat angles P-C4'-P energy: -42.513
tors. eta vs tors. theta energy: -97.360
Dist. restrs. and SS energy: 2.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -1050.219580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.219580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.638831 (E_RNA)
where:
Base-Base interactions energy: -752.953
where: short stacking energy: -303.767
Base-Backbone interact. energy: 2.450
local terms energy: -301.136131
where:
bonds (distance) C4'-P energy: -51.511
bonds (distance) P-C4' energy: -53.309
flat angles C4'-P-C4' energy: -63.562
flat angles P-C4'-P energy: -47.364
tors. eta vs tors. theta energy: -85.390
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: 9
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -1023.131929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.131929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.952595 (E_RNA)
where:
Base-Base interactions energy: -733.312
where: short stacking energy: -281.432
Base-Backbone interact. energy: -0.122
local terms energy: -291.518068
where:
bonds (distance) C4'-P energy: -49.713
bonds (distance) P-C4' energy: -57.656
flat angles C4'-P-C4' energy: -53.101
flat angles P-C4'-P energy: -43.556
tors. eta vs tors. theta energy: -87.492
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -989.525449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.525449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.914989 (E_RNA)
where:
Base-Base interactions energy: -728.739
where: short stacking energy: -291.793
Base-Backbone interact. energy: 0.508
local terms energy: -262.684471
where:
bonds (distance) C4'-P energy: -54.651
bonds (distance) P-C4' energy: -45.905
flat angles C4'-P-C4' energy: -47.515
flat angles P-C4'-P energy: -39.154
tors. eta vs tors. theta energy: -75.460
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1259.660038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.660038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.059680 (E_RNA)
where:
Base-Base interactions energy: -893.790
where: short stacking energy: -378.208
Base-Backbone interact. energy: -0.160
local terms energy: -366.110154
where:
bonds (distance) C4'-P energy: -64.631
bonds (distance) P-C4' energy: -57.159
flat angles C4'-P-C4' energy: -74.177
flat angles P-C4'-P energy: -56.318
tors. eta vs tors. theta energy: -113.825
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -1269.466122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.466122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.352966 (E_RNA)
where:
Base-Base interactions energy: -908.959
where: short stacking energy: -382.047
Base-Backbone interact. energy: -0.455
local terms energy: -360.938400
where:
bonds (distance) C4'-P energy: -61.039
bonds (distance) P-C4' energy: -60.581
flat angles C4'-P-C4' energy: -79.285
flat angles P-C4'-P energy: -47.084
tors. eta vs tors. theta energy: -112.949
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: 413
Temperature: 1.000000
Total energy: -1214.561879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.561879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.957151 (E_RNA)
where:
Base-Base interactions energy: -868.267
where: short stacking energy: -363.036
Base-Backbone interact. energy: -0.143
local terms energy: -346.547084
where:
bonds (distance) C4'-P energy: -57.949
bonds (distance) P-C4' energy: -63.860
flat angles C4'-P-C4' energy: -72.174
flat angles P-C4'-P energy: -45.615
tors. eta vs tors. theta energy: -106.949
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -1171.259278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.259278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.254637 (E_RNA)
where:
Base-Base interactions energy: -849.281
where: short stacking energy: -351.861
Base-Backbone interact. energy: -0.503
local terms energy: -322.470771
where:
bonds (distance) C4'-P energy: -54.400
bonds (distance) P-C4' energy: -59.621
flat angles C4'-P-C4' energy: -67.341
flat angles P-C4'-P energy: -42.344
tors. eta vs tors. theta energy: -98.766
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: 5, replica: 3
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -1176.117297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.117297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.643497 (E_RNA)
where:
Base-Base interactions energy: -835.617
where: short stacking energy: -343.369
Base-Backbone interact. energy: -2.282
local terms energy: -338.743975
where:
bonds (distance) C4'-P energy: -58.463
bonds (distance) P-C4' energy: -58.004
flat angles C4'-P-C4' energy: -65.830
flat angles P-C4'-P energy: -51.057
tors. eta vs tors. theta energy: -105.391
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: 6, replica: 4
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -1143.788891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.788891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.919079 (E_RNA)
where:
Base-Base interactions energy: -845.538
where: short stacking energy: -363.813
Base-Backbone interact. energy: -0.390
local terms energy: -300.990261
where:
bonds (distance) C4'-P energy: -51.662
bonds (distance) P-C4' energy: -43.680
flat angles C4'-P-C4' energy: -58.727
flat angles P-C4'-P energy: -43.678
tors. eta vs tors. theta energy: -103.243
Dist. restrs. and SS energy: 3.130 (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: 10
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -1097.356519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.356519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.495821 (E_RNA)
where:
Base-Base interactions energy: -812.180
where: short stacking energy: -316.530
Base-Backbone interact. energy: 3.101
local terms energy: -293.416708
where:
bonds (distance) C4'-P energy: -43.854
bonds (distance) P-C4' energy: -63.553
flat angles C4'-P-C4' energy: -54.584
flat angles P-C4'-P energy: -42.472
tors. eta vs tors. theta energy: -88.953
Dist. restrs. and SS energy: 5.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -1078.868510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.868510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.749464 (E_RNA)
where:
Base-Base interactions energy: -785.520
where: short stacking energy: -309.016
Base-Backbone interact. energy: -1.913
local terms energy: -292.316929
where:
bonds (distance) C4'-P energy: -57.297
bonds (distance) P-C4' energy: -45.189
flat angles C4'-P-C4' energy: -63.153
flat angles P-C4'-P energy: -45.284
tors. eta vs tors. theta energy: -81.393
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: 9, replica: 1
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -1046.261403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.261403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.566161 (E_RNA)
where:
Base-Base interactions energy: -777.488
where: short stacking energy: -305.948
Base-Backbone interact. energy: -1.331
local terms energy: -268.747252
where:
bonds (distance) C4'-P energy: -44.820
bonds (distance) P-C4' energy: -50.297
flat angles C4'-P-C4' energy: -48.461
flat angles P-C4'-P energy: -34.822
tors. eta vs tors. theta energy: -90.348
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: 10, replica: 8
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -977.217322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.217322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.280271 (E_RNA)
where:
Base-Base interactions energy: -730.963
where: short stacking energy: -301.305
Base-Backbone interact. energy: -0.186
local terms energy: -249.131158
where:
bonds (distance) C4'-P energy: -47.063
bonds (distance) P-C4' energy: -25.818
flat angles C4'-P-C4' energy: -64.546
flat angles P-C4'-P energy: -36.508
tors. eta vs tors. theta energy: -75.196
Dist. restrs. and SS energy: 3.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1261.761712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.761712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.415994 (E_RNA)
where:
Base-Base interactions energy: -904.943
where: short stacking energy: -387.153
Base-Backbone interact. energy: 0.532
local terms energy: -358.005674
where:
bonds (distance) C4'-P energy: -55.548
bonds (distance) P-C4' energy: -62.898
flat angles C4'-P-C4' energy: -75.815
flat angles P-C4'-P energy: -53.085
tors. eta vs tors. theta energy: -110.660
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -1263.374884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.374884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.103223 (E_RNA)
where:
Base-Base interactions energy: -905.214
where: short stacking energy: -369.739
Base-Backbone interact. energy: -1.369
local terms energy: -357.519874
where:
bonds (distance) C4'-P energy: -65.524
bonds (distance) P-C4' energy: -57.797
flat angles C4'-P-C4' energy: -72.991
flat angles P-C4'-P energy: -50.955
tors. eta vs tors. theta energy: -110.253
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -1197.871617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.871617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.812566 (E_RNA)
where:
Base-Base interactions energy: -855.070
where: short stacking energy: -364.867
Base-Backbone interact. energy: 0.044
local terms energy: -343.786850
where:
bonds (distance) C4'-P energy: -58.204
bonds (distance) P-C4' energy: -58.673
flat angles C4'-P-C4' energy: -69.198
flat angles P-C4'-P energy: -49.643
tors. eta vs tors. theta energy: -108.069
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -1152.207316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.207316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.205343 (E_RNA)
where:
Base-Base interactions energy: -838.899
where: short stacking energy: -355.530
Base-Backbone interact. energy: 0.545
local terms energy: -314.850786
where:
bonds (distance) C4'-P energy: -56.849
bonds (distance) P-C4' energy: -51.979
flat angles C4'-P-C4' energy: -64.636
flat angles P-C4'-P energy: -43.013
tors. eta vs tors. theta energy: -98.373
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -1174.383956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.383956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.644998 (E_RNA)
where:
Base-Base interactions energy: -848.112
where: short stacking energy: -359.980
Base-Backbone interact. energy: -0.426
local terms energy: -327.107529
where:
bonds (distance) C4'-P energy: -49.480
bonds (distance) P-C4' energy: -58.374
flat angles C4'-P-C4' energy: -67.103
flat angles P-C4'-P energy: -46.359
tors. eta vs tors. theta energy: -105.791
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: 6, replica: 4
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -1136.574599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.574599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.294704 (E_RNA)
where:
Base-Base interactions energy: -818.301
where: short stacking energy: -349.897
Base-Backbone interact. energy: -0.369
local terms energy: -322.624383
where:
bonds (distance) C4'-P energy: -47.602
bonds (distance) P-C4' energy: -55.204
flat angles C4'-P-C4' energy: -68.097
flat angles P-C4'-P energy: -50.992
tors. eta vs tors. theta energy: -100.729
Dist. restrs. and SS energy: 4.720 (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: 9
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -1080.194217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.194217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.506498 (E_RNA)
where:
Base-Base interactions energy: -793.881
where: short stacking energy: -339.402
Base-Backbone interact. energy: -1.410
local terms energy: -286.215495
where:
bonds (distance) C4'-P energy: -48.745
bonds (distance) P-C4' energy: -42.455
flat angles C4'-P-C4' energy: -65.235
flat angles P-C4'-P energy: -39.940
tors. eta vs tors. theta energy: -89.841
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: 8, replica: 10
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -1112.951728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.951728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.583945 (E_RNA)
where:
Base-Base interactions energy: -794.968
where: short stacking energy: -333.474
Base-Backbone interact. energy: -0.672
local terms energy: -317.943750
where:
bonds (distance) C4'-P energy: -50.354
bonds (distance) P-C4' energy: -60.277
flat angles C4'-P-C4' energy: -69.039
flat angles P-C4'-P energy: -49.894
tors. eta vs tors. theta energy: -88.380
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: 9, replica: 8
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -1021.210079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.210079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.835524 (E_RNA)
where:
Base-Base interactions energy: -748.914
where: short stacking energy: -316.869
Base-Backbone interact. energy: 1.014
local terms energy: -275.934935
where:
bonds (distance) C4'-P energy: -55.800
bonds (distance) P-C4' energy: -39.749
flat angles C4'-P-C4' energy: -56.274
flat angles P-C4'-P energy: -39.323
tors. eta vs tors. theta energy: -84.789
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: 10, replica: 1
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -988.215159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.215159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.598475 (E_RNA)
where:
Base-Base interactions energy: -735.577
where: short stacking energy: -300.554
Base-Backbone interact. energy: -0.556
local terms energy: -257.465386
where:
bonds (distance) C4'-P energy: -35.602
bonds (distance) P-C4' energy: -42.346
flat angles C4'-P-C4' energy: -58.254
flat angles P-C4'-P energy: -38.827
tors. eta vs tors. theta energy: -82.436
Dist. restrs. and SS energy: 5.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1258.952367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.952367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.589928 (E_RNA)
where:
Base-Base interactions energy: -899.959
where: short stacking energy: -387.761
Base-Backbone interact. energy: -0.544
local terms energy: -359.087238
where:
bonds (distance) C4'-P energy: -59.748
bonds (distance) P-C4' energy: -61.912
flat angles C4'-P-C4' energy: -70.797
flat angles P-C4'-P energy: -56.361
tors. eta vs tors. theta energy: -110.270
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1251.594209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.594209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.971107 (E_RNA)
where:
Base-Base interactions energy: -899.595
where: short stacking energy: -376.862
Base-Backbone interact. energy: -1.819
local terms energy: -350.557178
where:
bonds (distance) C4'-P energy: -64.838
bonds (distance) P-C4' energy: -56.897
flat angles C4'-P-C4' energy: -72.771
flat angles P-C4'-P energy: -50.184
tors. eta vs tors. theta energy: -105.867
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -1218.786697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.786697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.176876 (E_RNA)
where:
Base-Base interactions energy: -870.282
where: short stacking energy: -365.519
Base-Backbone interact. energy: -0.668
local terms energy: -348.227420
where:
bonds (distance) C4'-P energy: -63.856
bonds (distance) P-C4' energy: -56.487
flat angles C4'-P-C4' energy: -68.757
flat angles P-C4'-P energy: -52.283
tors. eta vs tors. theta energy: -106.844
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: 3
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -1173.110242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.110242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.594607 (E_RNA)
where:
Base-Base interactions energy: -841.241
where: short stacking energy: -354.460
Base-Backbone interact. energy: -0.826
local terms energy: -331.527546
where:
bonds (distance) C4'-P energy: -52.453
bonds (distance) P-C4' energy: -60.806
flat angles C4'-P-C4' energy: -68.814
flat angles P-C4'-P energy: -45.763
tors. eta vs tors. theta energy: -103.691
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: 5
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -1181.751193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.751193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.484119 (E_RNA)
where:
Base-Base interactions energy: -848.440
where: short stacking energy: -362.627
Base-Backbone interact. energy: 1.372
local terms energy: -335.416238
where:
bonds (distance) C4'-P energy: -63.035
bonds (distance) P-C4' energy: -57.505
flat angles C4'-P-C4' energy: -70.195
flat angles P-C4'-P energy: -42.512
tors. eta vs tors. theta energy: -102.169
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: 6, replica: 9
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -1099.007643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.007643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.901532 (E_RNA)
where:
Base-Base interactions energy: -810.141
where: short stacking energy: -337.189
Base-Backbone interact. energy: -0.473
local terms energy: -289.287442
where:
bonds (distance) C4'-P energy: -48.952
bonds (distance) P-C4' energy: -40.612
flat angles C4'-P-C4' energy: -61.547
flat angles P-C4'-P energy: -46.706
tors. eta vs tors. theta energy: -91.471
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: 4
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -1130.076970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.076970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.776545 (E_RNA)
where:
Base-Base interactions energy: -830.220
where: short stacking energy: -341.893
Base-Backbone interact. energy: -0.166
local terms energy: -302.390279
where:
bonds (distance) C4'-P energy: -51.459
bonds (distance) P-C4' energy: -45.847
flat angles C4'-P-C4' energy: -63.978
flat angles P-C4'-P energy: -45.815
tors. eta vs tors. theta energy: -95.291
Dist. restrs. and SS energy: 2.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -1114.283058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.283058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.538455 (E_RNA)
where:
Base-Base interactions energy: -796.794
where: short stacking energy: -331.453
Base-Backbone interact. energy: -0.419
local terms energy: -319.325565
where:
bonds (distance) C4'-P energy: -51.431
bonds (distance) P-C4' energy: -51.998
flat angles C4'-P-C4' energy: -68.039
flat angles P-C4'-P energy: -56.699
tors. eta vs tors. theta energy: -91.159
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -1006.737058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.737058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.585383 (E_RNA)
where:
Base-Base interactions energy: -740.321
where: short stacking energy: -300.510
Base-Backbone interact. energy: 5.175
local terms energy: -277.439455
where:
bonds (distance) C4'-P energy: -43.432
bonds (distance) P-C4' energy: -48.194
flat angles C4'-P-C4' energy: -61.622
flat angles P-C4'-P energy: -43.133
tors. eta vs tors. theta energy: -81.058
Dist. restrs. and SS energy: 5.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -1006.715704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.715704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.326823 (E_RNA)
where:
Base-Base interactions energy: -731.023
where: short stacking energy: -291.924
Base-Backbone interact. energy: -1.304
local terms energy: -278.000180
where:
bonds (distance) C4'-P energy: -41.379
bonds (distance) P-C4' energy: -44.997
flat angles C4'-P-C4' energy: -62.482
flat angles P-C4'-P energy: -43.596
tors. eta vs tors. theta energy: -85.546
Dist. restrs. and SS energy: 3.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1268.269903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.269903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.537736 (E_RNA)
where:
Base-Base interactions energy: -913.900
where: short stacking energy: -372.070
Base-Backbone interact. energy: -0.580
local terms energy: -354.057632
where:
bonds (distance) C4'-P energy: -54.734
bonds (distance) P-C4' energy: -64.163
flat angles C4'-P-C4' energy: -69.573
flat angles P-C4'-P energy: -57.462
tors. eta vs tors. theta energy: -108.126
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -1247.900666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.900666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.582363 (E_RNA)
where:
Base-Base interactions energy: -892.299
where: short stacking energy: -391.738
Base-Backbone interact. energy: 0.078
local terms energy: -356.360819
where:
bonds (distance) C4'-P energy: -58.147
bonds (distance) P-C4' energy: -57.306
flat angles C4'-P-C4' energy: -73.691
flat angles P-C4'-P energy: -54.567
tors. eta vs tors. theta energy: -112.650
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: 3, replica: 2
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -1216.385362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.385362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.795349 (E_RNA)
where:
Base-Base interactions energy: -873.174
where: short stacking energy: -361.714
Base-Backbone interact. energy: 0.172
local terms energy: -343.793334
where:
bonds (distance) C4'-P energy: -56.754
bonds (distance) P-C4' energy: -62.631
flat angles C4'-P-C4' energy: -70.411
flat angles P-C4'-P energy: -51.092
tors. eta vs tors. theta energy: -102.905
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -1180.318326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.318326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.328297 (E_RNA)
where:
Base-Base interactions energy: -840.157
where: short stacking energy: -346.874
Base-Backbone interact. energy: -1.869
local terms energy: -339.302802
where:
bonds (distance) C4'-P energy: -61.418
bonds (distance) P-C4' energy: -60.129
flat angles C4'-P-C4' energy: -71.503
flat angles P-C4'-P energy: -42.658
tors. eta vs tors. theta energy: -103.596
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: 5
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -1158.337076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.337076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.566054 (E_RNA)
where:
Base-Base interactions energy: -851.141
where: short stacking energy: -351.460
Base-Backbone interact. energy: 0.958
local terms energy: -309.383164
where:
bonds (distance) C4'-P energy: -44.905
bonds (distance) P-C4' energy: -50.187
flat angles C4'-P-C4' energy: -72.345
flat angles P-C4'-P energy: -43.833
tors. eta vs tors. theta energy: -98.114
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: 416
Temperature: 1.150000
Total energy: -1097.499837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.499837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.175421 (E_RNA)
where:
Base-Base interactions energy: -809.781
where: short stacking energy: -330.733
Base-Backbone interact. energy: -1.025
local terms energy: -287.369203
where:
bonds (distance) C4'-P energy: -40.389
bonds (distance) P-C4' energy: -50.790
flat angles C4'-P-C4' energy: -60.469
flat angles P-C4'-P energy: -42.596
tors. eta vs tors. theta energy: -93.125
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: 10
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -1152.328815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.328815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.327026 (E_RNA)
where:
Base-Base interactions energy: -839.487
where: short stacking energy: -349.413
Base-Backbone interact. energy: -0.533
local terms energy: -313.307551
where:
bonds (distance) C4'-P energy: -49.418
bonds (distance) P-C4' energy: -55.942
flat angles C4'-P-C4' energy: -63.177
flat angles P-C4'-P energy: -48.090
tors. eta vs tors. theta energy: -96.681
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: 4
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -1099.316194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.316194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.838726 (E_RNA)
where:
Base-Base interactions energy: -803.777
where: short stacking energy: -342.848
Base-Backbone interact. energy: -0.543
local terms energy: -300.518894
where:
bonds (distance) C4'-P energy: -48.088
bonds (distance) P-C4' energy: -53.980
flat angles C4'-P-C4' energy: -64.403
flat angles P-C4'-P energy: -35.487
tors. eta vs tors. theta energy: -98.562
Dist. restrs. and SS energy: 5.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -1065.589079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.589079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.970817 (E_RNA)
where:
Base-Base interactions energy: -759.577
where: short stacking energy: -300.838
Base-Backbone interact. energy: -0.150
local terms energy: -307.243391
where:
bonds (distance) C4'-P energy: -58.421
bonds (distance) P-C4' energy: -58.080
flat angles C4'-P-C4' energy: -66.544
flat angles P-C4'-P energy: -35.884
tors. eta vs tors. theta energy: -88.315
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: 10, replica: 8
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -1016.521993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.521993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.281818 (E_RNA)
where:
Base-Base interactions energy: -741.446
where: short stacking energy: -299.783
Base-Backbone interact. energy: 0.826
local terms energy: -279.661483
where:
bonds (distance) C4'-P energy: -56.855
bonds (distance) P-C4' energy: -44.417
flat angles C4'-P-C4' energy: -44.782
flat angles P-C4'-P energy: -49.958
tors. eta vs tors. theta energy: -83.649
Dist. restrs. and SS energy: 3.760 (S_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: 417
Temperature: 0.900000
Total energy: -1281.973973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.973973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.336282 (E_RNA)
where:
Base-Base interactions energy: -919.460
where: short stacking energy: -374.531
Base-Backbone interact. energy: -0.554
local terms energy: -362.322461
where:
bonds (distance) C4'-P energy: -68.404
bonds (distance) P-C4' energy: -61.471
flat angles C4'-P-C4' energy: -70.109
flat angles P-C4'-P energy: -50.697
tors. eta vs tors. theta energy: -111.641
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: 417
Temperature: 0.950000
Total energy: -1255.996782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.996782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.486080 (E_RNA)
where:
Base-Base interactions energy: -895.804
where: short stacking energy: -385.531
Base-Backbone interact. energy: -0.444
local terms energy: -360.238305
where:
bonds (distance) C4'-P energy: -57.277
bonds (distance) P-C4' energy: -63.986
flat angles C4'-P-C4' energy: -73.169
flat angles P-C4'-P energy: -51.463
tors. eta vs tors. theta energy: -114.343
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -1200.631502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.631502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.920439 (E_RNA)
where:
Base-Base interactions energy: -854.762
where: short stacking energy: -370.026
Base-Backbone interact. energy: -1.097
local terms energy: -346.061518
where:
bonds (distance) C4'-P energy: -62.377
bonds (distance) P-C4' energy: -60.031
flat angles C4'-P-C4' energy: -71.498
flat angles P-C4'-P energy: -46.324
tors. eta vs tors. theta energy: -105.831
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: 4, replica: 5
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -1180.419021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.419021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.524474 (E_RNA)
where:
Base-Base interactions energy: -841.042
where: short stacking energy: -367.665
Base-Backbone interact. energy: -1.626
local terms energy: -338.856440
where:
bonds (distance) C4'-P energy: -64.726
bonds (distance) P-C4' energy: -55.850
flat angles C4'-P-C4' energy: -63.645
flat angles P-C4'-P energy: -51.032
tors. eta vs tors. theta energy: -103.603
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: 3
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -1159.890073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.890073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.299379 (E_RNA)
where:
Base-Base interactions energy: -849.431
where: short stacking energy: -355.671
Base-Backbone interact. energy: -0.235
local terms energy: -311.633351
where:
bonds (distance) C4'-P energy: -53.578
bonds (distance) P-C4' energy: -52.220
flat angles C4'-P-C4' energy: -63.619
flat angles P-C4'-P energy: -41.572
tors. eta vs tors. theta energy: -100.644
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: 6, replica: 10
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -1156.298749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.298749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.059461 (E_RNA)
where:
Base-Base interactions energy: -839.582
where: short stacking energy: -335.533
Base-Backbone interact. energy: -0.959
local terms energy: -316.518958
where:
bonds (distance) C4'-P energy: -49.072
bonds (distance) P-C4' energy: -55.251
flat angles C4'-P-C4' energy: -70.600
flat angles P-C4'-P energy: -47.189
tors. eta vs tors. theta energy: -94.407
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -1087.063811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.063811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.763466 (E_RNA)
where:
Base-Base interactions energy: -796.798
where: short stacking energy: -318.443
Base-Backbone interact. energy: 1.650
local terms energy: -292.614759
where:
bonds (distance) C4'-P energy: -48.924
bonds (distance) P-C4' energy: -55.193
flat angles C4'-P-C4' energy: -59.290
flat angles P-C4'-P energy: -43.261
tors. eta vs tors. theta energy: -85.947
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: 417
Temperature: 1.250000
Total energy: -1103.119282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.119282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.685266 (E_RNA)
where:
Base-Base interactions energy: -808.948
where: short stacking energy: -345.387
Base-Backbone interact. energy: 4.729
local terms energy: -299.465950
where:
bonds (distance) C4'-P energy: -55.188
bonds (distance) P-C4' energy: -44.052
flat angles C4'-P-C4' energy: -62.522
flat angles P-C4'-P energy: -43.488
tors. eta vs tors. theta energy: -94.215
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: 9, replica: 4
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -1081.841435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.841435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.597740 (E_RNA)
where:
Base-Base interactions energy: -774.791
where: short stacking energy: -327.245
Base-Backbone interact. energy: -0.209
local terms energy: -310.597681
where:
bonds (distance) C4'-P energy: -51.108
bonds (distance) P-C4' energy: -50.964
flat angles C4'-P-C4' energy: -67.283
flat angles P-C4'-P energy: -46.889
tors. eta vs tors. theta energy: -94.354
Dist. restrs. and SS energy: 3.756 (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: 8
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -1016.741529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.741529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.537752 (E_RNA)
where:
Base-Base interactions energy: -745.633
where: short stacking energy: -306.747
Base-Backbone interact. energy: -0.683
local terms energy: -271.222006
where:
bonds (distance) C4'-P energy: -39.968
bonds (distance) P-C4' energy: -39.696
flat angles C4'-P-C4' energy: -60.861
flat angles P-C4'-P energy: -47.765
tors. eta vs tors. theta energy: -82.931
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: 1, replica: 7
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1278.886625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.886625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.301256 (E_RNA)
where:
Base-Base interactions energy: -922.972
where: short stacking energy: -378.039
Base-Backbone interact. energy: 0.636
local terms energy: -356.965245
where:
bonds (distance) C4'-P energy: -66.418
bonds (distance) P-C4' energy: -69.925
flat angles C4'-P-C4' energy: -66.272
flat angles P-C4'-P energy: -43.910
tors. eta vs tors. theta energy: -110.440
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: 2, replica: 6
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1236.458983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.458983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.239060 (E_RNA)
where:
Base-Base interactions energy: -885.664
where: short stacking energy: -384.718
Base-Backbone interact. energy: -0.119
local terms energy: -351.455682
where:
bonds (distance) C4'-P energy: -49.864
bonds (distance) P-C4' energy: -59.560
flat angles C4'-P-C4' energy: -72.949
flat angles P-C4'-P energy: -54.485
tors. eta vs tors. theta energy: -114.599
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: 3, replica: 2
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -1203.420037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.420037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.263443 (E_RNA)
where:
Base-Base interactions energy: -860.699
where: short stacking energy: -362.757
Base-Backbone interact. energy: -0.209
local terms energy: -343.355148
where:
bonds (distance) C4'-P energy: -45.386
bonds (distance) P-C4' energy: -64.253
flat angles C4'-P-C4' energy: -72.475
flat angles P-C4'-P energy: -55.616
tors. eta vs tors. theta energy: -105.626
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: 5
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -1188.190431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.190431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.847476 (E_RNA)
where:
Base-Base interactions energy: -845.673
where: short stacking energy: -355.127
Base-Backbone interact. energy: 0.713
local terms energy: -343.887697
where:
bonds (distance) C4'-P energy: -61.322
bonds (distance) P-C4' energy: -51.548
flat angles C4'-P-C4' energy: -74.393
flat angles P-C4'-P energy: -53.274
tors. eta vs tors. theta energy: -103.351
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: 3
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -1168.463077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.463077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.344093 (E_RNA)
where:
Base-Base interactions energy: -845.803
where: short stacking energy: -348.769
Base-Backbone interact. energy: -1.023
local terms energy: -322.517672
where:
bonds (distance) C4'-P energy: -56.882
bonds (distance) P-C4' energy: -56.467
flat angles C4'-P-C4' energy: -59.285
flat angles P-C4'-P energy: -42.368
tors. eta vs tors. theta energy: -107.515
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: 10
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -1118.151251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.151251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.536977 (E_RNA)
where:
Base-Base interactions energy: -804.093
where: short stacking energy: -329.492
Base-Backbone interact. energy: 0.433
local terms energy: -316.876748
where:
bonds (distance) C4'-P energy: -58.625
bonds (distance) P-C4' energy: -62.346
flat angles C4'-P-C4' energy: -60.597
flat angles P-C4'-P energy: -41.575
tors. eta vs tors. theta energy: -93.735
Dist. restrs. and SS energy: 2.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -1077.622441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.622441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.302947 (E_RNA)
where:
Base-Base interactions energy: -783.365
where: short stacking energy: -318.866
Base-Backbone interact. energy: -0.061
local terms energy: -294.877589
where:
bonds (distance) C4'-P energy: -42.436
bonds (distance) P-C4' energy: -62.808
flat angles C4'-P-C4' energy: -66.152
flat angles P-C4'-P energy: -36.607
tors. eta vs tors. theta energy: -86.875
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: 8, replica: 1
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -1078.796953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.796953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.617184 (E_RNA)
where:
Base-Base interactions energy: -795.937
where: short stacking energy: -329.118
Base-Backbone interact. energy: -0.939
local terms energy: -282.741261
where:
bonds (distance) C4'-P energy: -47.704
bonds (distance) P-C4' energy: -45.162
flat angles C4'-P-C4' energy: -62.193
flat angles P-C4'-P energy: -37.421
tors. eta vs tors. theta energy: -90.260
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: 9, replica: 4
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -1085.960224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.960224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.245293 (E_RNA)
where:
Base-Base interactions energy: -788.876
where: short stacking energy: -335.433
Base-Backbone interact. energy: -1.049
local terms energy: -298.319747
where:
bonds (distance) C4'-P energy: -44.239
bonds (distance) P-C4' energy: -51.493
flat angles C4'-P-C4' energy: -64.709
flat angles P-C4'-P energy: -33.284
tors. eta vs tors. theta energy: -104.593
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -984.812828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.812828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.363839 (E_RNA)
where:
Base-Base interactions energy: -723.819
where: short stacking energy: -297.613
Base-Backbone interact. energy: 1.205
local terms energy: -265.750446
where:
bonds (distance) C4'-P energy: -45.345
bonds (distance) P-C4' energy: -41.111
flat angles C4'-P-C4' energy: -59.402
flat angles P-C4'-P energy: -36.720
tors. eta vs tors. theta energy: -83.173
Dist. restrs. and SS energy: 3.551 (S_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: 419
Temperature: 0.900000
Total energy: -1281.988808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.988808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.205428 (E_RNA)
where:
Base-Base interactions energy: -931.365
where: short stacking energy: -390.792
Base-Backbone interact. energy: -0.552
local terms energy: -351.288755
where:
bonds (distance) C4'-P energy: -54.867
bonds (distance) P-C4' energy: -63.394
flat angles C4'-P-C4' energy: -69.675
flat angles P-C4'-P energy: -49.519
tors. eta vs tors. theta energy: -113.834
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: 2, replica: 2
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -1224.893733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.893733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.426757 (E_RNA)
where:
Base-Base interactions energy: -876.518
where: short stacking energy: -378.186
Base-Backbone interact. energy: -1.583
local terms energy: -347.325047
where:
bonds (distance) C4'-P energy: -56.258
bonds (distance) P-C4' energy: -53.029
flat angles C4'-P-C4' energy: -76.172
flat angles P-C4'-P energy: -54.360
tors. eta vs tors. theta energy: -107.506
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: 3, replica: 6
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -1231.313537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.313537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.892315 (E_RNA)
where:
Base-Base interactions energy: -891.152
where: short stacking energy: -378.642
Base-Backbone interact. energy: -0.157
local terms energy: -340.582975
where:
bonds (distance) C4'-P energy: -66.998
bonds (distance) P-C4' energy: -54.252
flat angles C4'-P-C4' energy: -67.454
flat angles P-C4'-P energy: -40.986
tors. eta vs tors. theta energy: -110.893
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: 5
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -1172.675480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.675480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.417482 (E_RNA)
where:
Base-Base interactions energy: -837.039
where: short stacking energy: -366.057
Base-Backbone interact. energy: 2.043
local terms energy: -338.422130
where:
bonds (distance) C4'-P energy: -58.821
bonds (distance) P-C4' energy: -60.890
flat angles C4'-P-C4' energy: -69.638
flat angles P-C4'-P energy: -48.965
tors. eta vs tors. theta energy: -100.108
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: 3
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -1168.420423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.420423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.833219 (E_RNA)
where:
Base-Base interactions energy: -838.422
where: short stacking energy: -352.211
Base-Backbone interact. energy: -0.812
local terms energy: -330.599173
where:
bonds (distance) C4'-P energy: -59.269
bonds (distance) P-C4' energy: -49.606
flat angles C4'-P-C4' energy: -70.782
flat angles P-C4'-P energy: -48.674
tors. eta vs tors. theta energy: -102.268
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: 6, replica: 10
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -1112.052020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.052020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.395360 (E_RNA)
where:
Base-Base interactions energy: -801.428
where: short stacking energy: -333.681
Base-Backbone interact. energy: -1.027
local terms energy: -311.940299
where:
bonds (distance) C4'-P energy: -49.247
bonds (distance) P-C4' energy: -58.609
flat angles C4'-P-C4' energy: -70.913
flat angles P-C4'-P energy: -43.647
tors. eta vs tors. theta energy: -89.525
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: 7, replica: 9
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -1083.342027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.342027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.536038 (E_RNA)
where:
Base-Base interactions energy: -793.015
where: short stacking energy: -321.370
Base-Backbone interact. energy: -0.422
local terms energy: -291.099726
where:
bonds (distance) C4'-P energy: -51.786
bonds (distance) P-C4' energy: -46.614
flat angles C4'-P-C4' energy: -51.605
flat angles P-C4'-P energy: -47.492
tors. eta vs tors. theta energy: -93.601
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -1056.923518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.923518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.041247 (E_RNA)
where:
Base-Base interactions energy: -774.097
where: short stacking energy: -317.766
Base-Backbone interact. energy: -0.770
local terms energy: -286.174186
where:
bonds (distance) C4'-P energy: -45.729
bonds (distance) P-C4' energy: -49.476
flat angles C4'-P-C4' energy: -58.369
flat angles P-C4'-P energy: -39.113
tors. eta vs tors. theta energy: -93.488
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: 9, replica: 1
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -1046.270534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.270534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.001933 (E_RNA)
where:
Base-Base interactions energy: -754.178
where: short stacking energy: -302.242
Base-Backbone interact. energy: -1.355
local terms energy: -292.468424
where:
bonds (distance) C4'-P energy: -47.620
bonds (distance) P-C4' energy: -50.115
flat angles C4'-P-C4' energy: -72.358
flat angles P-C4'-P energy: -38.423
tors. eta vs tors. theta energy: -83.953
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -984.359045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.359045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.833348 (E_RNA)
where:
Base-Base interactions energy: -710.397
where: short stacking energy: -304.031
Base-Backbone interact. energy: 2.251
local terms energy: -281.687670
where:
bonds (distance) C4'-P energy: -40.246
bonds (distance) P-C4' energy: -53.701
flat angles C4'-P-C4' energy: -58.253
flat angles P-C4'-P energy: -46.483
tors. eta vs tors. theta energy: -83.005
Dist. restrs. and SS energy: 5.474 (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: 7
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1293.703572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.703572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.136258 (E_RNA)
where:
Base-Base interactions energy: -925.632
where: short stacking energy: -387.684
Base-Backbone interact. energy: -0.886
local terms energy: -367.618778
where:
bonds (distance) C4'-P energy: -56.114
bonds (distance) P-C4' energy: -66.693
flat angles C4'-P-C4' energy: -74.392
flat angles P-C4'-P energy: -54.486
tors. eta vs tors. theta energy: -115.933
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: 2
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1214.185070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.185070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.668014 (E_RNA)
where:
Base-Base interactions energy: -873.997
where: short stacking energy: -366.708
Base-Backbone interact. energy: 0.181
local terms energy: -340.852160
where:
bonds (distance) C4'-P energy: -56.991
bonds (distance) P-C4' energy: -56.272
flat angles C4'-P-C4' energy: -68.926
flat angles P-C4'-P energy: -49.788
tors. eta vs tors. theta energy: -108.875
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: 3, replica: 6
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -1205.350012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.350012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.478440 (E_RNA)
where:
Base-Base interactions energy: -863.838
where: short stacking energy: -361.365
Base-Backbone interact. energy: -0.087
local terms energy: -342.553509
where:
bonds (distance) C4'-P energy: -58.659
bonds (distance) P-C4' energy: -45.191
flat angles C4'-P-C4' energy: -77.086
flat angles P-C4'-P energy: -51.610
tors. eta vs tors. theta energy: -110.006
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -1194.054636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.054636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.779386 (E_RNA)
where:
Base-Base interactions energy: -870.619
where: short stacking energy: -369.195
Base-Backbone interact. energy: 3.239
local terms energy: -327.399597
where:
bonds (distance) C4'-P energy: -55.533
bonds (distance) P-C4' energy: -50.411
flat angles C4'-P-C4' energy: -69.487
flat angles P-C4'-P energy: -45.736
tors. eta vs tors. theta energy: -106.233
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: 5, replica: 3
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -1184.135166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.135166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.043160 (E_RNA)
where:
Base-Base interactions energy: -848.243
where: short stacking energy: -347.407
Base-Backbone interact. energy: -1.834
local terms energy: -334.966231
where:
bonds (distance) C4'-P energy: -57.110
bonds (distance) P-C4' energy: -56.835
flat angles C4'-P-C4' energy: -63.881
flat angles P-C4'-P energy: -48.906
tors. eta vs tors. theta energy: -108.234
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -1105.036594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.036594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.419576 (E_RNA)
where:
Base-Base interactions energy: -798.502
where: short stacking energy: -304.071
Base-Backbone interact. energy: -0.915
local terms energy: -307.003120
where:
bonds (distance) C4'-P energy: -61.000
bonds (distance) P-C4' energy: -57.732
flat angles C4'-P-C4' energy: -60.751
flat angles P-C4'-P energy: -40.177
tors. eta vs tors. theta energy: -87.343
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: 4
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -1096.495953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.495953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.957404 (E_RNA)
where:
Base-Base interactions energy: -812.241
where: short stacking energy: -353.470
Base-Backbone interact. energy: -0.272
local terms energy: -292.444577
where:
bonds (distance) C4'-P energy: -50.010
bonds (distance) P-C4' energy: -30.285
flat angles C4'-P-C4' energy: -65.235
flat angles P-C4'-P energy: -41.558
tors. eta vs tors. theta energy: -105.357
Dist. restrs. and SS energy: 8.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -1062.254789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.254789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.612763 (E_RNA)
where:
Base-Base interactions energy: -764.375
where: short stacking energy: -317.219
Base-Backbone interact. energy: 0.016
local terms energy: -299.253569
where:
bonds (distance) C4'-P energy: -56.476
bonds (distance) P-C4' energy: -53.432
flat angles C4'-P-C4' energy: -60.688
flat angles P-C4'-P energy: -33.495
tors. eta vs tors. theta energy: -95.163
Dist. restrs. and SS energy: 1.358 (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: 420
Temperature: 1.300000
Total energy: -1007.974084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.974084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.256976 (E_RNA)
where:
Base-Base interactions energy: -737.057
where: short stacking energy: -305.651
Base-Backbone interact. energy: -0.375
local terms energy: -281.825526
where:
bonds (distance) C4'-P energy: -49.577
bonds (distance) P-C4' energy: -52.500
flat angles C4'-P-C4' energy: -59.195
flat angles P-C4'-P energy: -36.574
tors. eta vs tors. theta energy: -83.980
Dist. restrs. and SS energy: 11.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -1016.120675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.120675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.120823 (E_RNA)
where:
Base-Base interactions energy: -751.967
where: short stacking energy: -306.991
Base-Backbone interact. energy: -0.920
local terms energy: -264.234280
where:
bonds (distance) C4'-P energy: -54.128
bonds (distance) P-C4' energy: -42.910
flat angles C4'-P-C4' energy: -49.851
flat angles P-C4'-P energy: -34.442
tors. eta vs tors. theta energy: -82.904
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: 1, replica: 7
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1290.472853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.472853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.806437 (E_RNA)
where:
Base-Base interactions energy: -933.569
where: short stacking energy: -383.880
Base-Backbone interact. energy: -0.429
local terms energy: -356.808567
where:
bonds (distance) C4'-P energy: -54.337
bonds (distance) P-C4' energy: -60.487
flat angles C4'-P-C4' energy: -75.989
flat angles P-C4'-P energy: -54.484
tors. eta vs tors. theta energy: -111.512
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -1231.242981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.242981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.902778 (E_RNA)
where:
Base-Base interactions energy: -890.131
where: short stacking energy: -378.834
Base-Backbone interact. energy: -0.137
local terms energy: -342.634943
where:
bonds (distance) C4'-P energy: -60.200
bonds (distance) P-C4' energy: -55.604
flat angles C4'-P-C4' energy: -69.364
flat angles P-C4'-P energy: -53.311
tors. eta vs tors. theta energy: -104.156
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -1209.849303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.849303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.230004 (E_RNA)
where:
Base-Base interactions energy: -872.221
where: short stacking energy: -362.535
Base-Backbone interact. energy: 1.225
local terms energy: -339.233557
where:
bonds (distance) C4'-P energy: -63.107
bonds (distance) P-C4' energy: -49.715
flat angles C4'-P-C4' energy: -74.989
flat angles P-C4'-P energy: -46.420
tors. eta vs tors. theta energy: -105.003
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: 3
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -1231.201995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.201995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.492701 (E_RNA)
where:
Base-Base interactions energy: -881.554
where: short stacking energy: -382.670
Base-Backbone interact. energy: -0.369
local terms energy: -349.569430
where:
bonds (distance) C4'-P energy: -63.395
bonds (distance) P-C4' energy: -60.625
flat angles C4'-P-C4' energy: -68.462
flat angles P-C4'-P energy: -48.304
tors. eta vs tors. theta energy: -108.782
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: 5
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -1151.073359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.073359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.953850 (E_RNA)
where:
Base-Base interactions energy: -840.799
where: short stacking energy: -350.217
Base-Backbone interact. energy: 2.493
local terms energy: -313.647684
where:
bonds (distance) C4'-P energy: -43.671
bonds (distance) P-C4' energy: -57.809
flat angles C4'-P-C4' energy: -69.537
flat angles P-C4'-P energy: -41.473
tors. eta vs tors. theta energy: -101.159
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: 4
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -1146.112740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.112740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.185842 (E_RNA)
where:
Base-Base interactions energy: -815.856
where: short stacking energy: -340.597
Base-Backbone interact. energy: 0.389
local terms energy: -334.718534
where:
bonds (distance) C4'-P energy: -52.392
bonds (distance) P-C4' energy: -50.679
flat angles C4'-P-C4' energy: -71.304
flat angles P-C4'-P energy: -52.509
tors. eta vs tors. theta energy: -107.834
Dist. restrs. and SS energy: 4.073 (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: 10
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -1080.900952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.900952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.441730 (E_RNA)
where:
Base-Base interactions energy: -794.610
where: short stacking energy: -325.172
Base-Backbone interact. energy: 0.027
local terms energy: -287.858687
where:
bonds (distance) C4'-P energy: -45.825
bonds (distance) P-C4' energy: -56.097
flat angles C4'-P-C4' energy: -58.662
flat angles P-C4'-P energy: -36.214
tors. eta vs tors. theta energy: -91.061
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -1046.000266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.000266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.657052 (E_RNA)
where:
Base-Base interactions energy: -758.385
where: short stacking energy: -304.804
Base-Backbone interact. energy: -1.265
local terms energy: -288.007079
where:
bonds (distance) C4'-P energy: -50.049
bonds (distance) P-C4' energy: -56.550
flat angles C4'-P-C4' energy: -62.098
flat angles P-C4'-P energy: -33.873
tors. eta vs tors. theta energy: -85.437
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: 9, replica: 8
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -1000.193511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.193511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.178862 (E_RNA)
where:
Base-Base interactions energy: -732.240
where: short stacking energy: -294.634
Base-Backbone interact. energy: -1.556
local terms energy: -274.382186
where:
bonds (distance) C4'-P energy: -45.100
bonds (distance) P-C4' energy: -52.979
flat angles C4'-P-C4' energy: -56.295
flat angles P-C4'-P energy: -36.943
tors. eta vs tors. theta energy: -83.065
Dist. restrs. and SS energy: 7.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -1035.799134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.799134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.256836 (E_RNA)
where:
Base-Base interactions energy: -750.010
where: short stacking energy: -298.148
Base-Backbone interact. energy: -1.614
local terms energy: -284.633140
where:
bonds (distance) C4'-P energy: -52.559
bonds (distance) P-C4' energy: -47.531
flat angles C4'-P-C4' energy: -65.255
flat angles P-C4'-P energy: -38.217
tors. eta vs tors. theta energy: -81.071
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1283.504618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.504618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.752796 (E_RNA)
where:
Base-Base interactions energy: -914.518
where: short stacking energy: -384.881
Base-Backbone interact. energy: -0.997
local terms energy: -368.237884
where:
bonds (distance) C4'-P energy: -62.136
bonds (distance) P-C4' energy: -60.813
flat angles C4'-P-C4' energy: -72.736
flat angles P-C4'-P energy: -57.076
tors. eta vs tors. theta energy: -115.477
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: 6
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -1223.812794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.812794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.383437 (E_RNA)
where:
Base-Base interactions energy: -880.838
where: short stacking energy: -387.535
Base-Backbone interact. energy: -0.557
local terms energy: -343.987802
where:
bonds (distance) C4'-P energy: -54.823
bonds (distance) P-C4' energy: -57.529
flat angles C4'-P-C4' energy: -71.971
flat angles P-C4'-P energy: -51.072
tors. eta vs tors. theta energy: -108.592
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: 3, replica: 2
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -1202.909379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.909379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.693661 (E_RNA)
where:
Base-Base interactions energy: -868.593
where: short stacking energy: -366.771
Base-Backbone interact. energy: 0.220
local terms energy: -335.320463
where:
bonds (distance) C4'-P energy: -59.380
bonds (distance) P-C4' energy: -49.998
flat angles C4'-P-C4' energy: -69.754
flat angles P-C4'-P energy: -47.374
tors. eta vs tors. theta energy: -108.814
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: 3
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -1195.772582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.772582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.795181 (E_RNA)
where:
Base-Base interactions energy: -858.418
where: short stacking energy: -367.867
Base-Backbone interact. energy: -0.767
local terms energy: -337.610082
where:
bonds (distance) C4'-P energy: -59.120
bonds (distance) P-C4' energy: -52.377
flat angles C4'-P-C4' energy: -67.958
flat angles P-C4'-P energy: -42.940
tors. eta vs tors. theta energy: -115.215
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: 5, replica: 5
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -1140.046374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.046374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.063613 (E_RNA)
where:
Base-Base interactions energy: -812.672
where: short stacking energy: -345.645
Base-Backbone interact. energy: 5.986
local terms energy: -334.376875
where:
bonds (distance) C4'-P energy: -56.671
bonds (distance) P-C4' energy: -67.360
flat angles C4'-P-C4' energy: -70.502
flat angles P-C4'-P energy: -36.275
tors. eta vs tors. theta energy: -103.569
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: 6, replica: 4
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -1137.471550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.471550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.144114 (E_RNA)
where:
Base-Base interactions energy: -824.330
where: short stacking energy: -336.314
Base-Backbone interact. energy: -0.016
local terms energy: -315.797963
where:
bonds (distance) C4'-P energy: -58.282
bonds (distance) P-C4' energy: -53.594
flat angles C4'-P-C4' energy: -60.555
flat angles P-C4'-P energy: -42.380
tors. eta vs tors. theta energy: -100.987
Dist. restrs. and SS energy: 2.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -1112.788928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.788928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.982509 (E_RNA)
where:
Base-Base interactions energy: -802.843
where: short stacking energy: -328.206
Base-Backbone interact. energy: -0.759
local terms energy: -310.380970
where:
bonds (distance) C4'-P energy: -52.507
bonds (distance) P-C4' energy: -57.090
flat angles C4'-P-C4' energy: -66.868
flat angles P-C4'-P energy: -39.998
tors. eta vs tors. theta energy: -93.917
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -1057.117750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.117750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.072413 (E_RNA)
where:
Base-Base interactions energy: -760.056
where: short stacking energy: -315.064
Base-Backbone interact. energy: 5.833
local terms energy: -305.848973
where:
bonds (distance) C4'-P energy: -52.101
bonds (distance) P-C4' energy: -56.413
flat angles C4'-P-C4' energy: -63.427
flat angles P-C4'-P energy: -49.422
tors. eta vs tors. theta energy: -84.486
Dist. restrs. and SS energy: 2.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -1022.720169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.720169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.846159 (E_RNA)
where:
Base-Base interactions energy: -753.942
where: short stacking energy: -312.551
Base-Backbone interact. energy: 1.081
local terms energy: -274.985518
where:
bonds (distance) C4'-P energy: -51.695
bonds (distance) P-C4' energy: -39.184
flat angles C4'-P-C4' energy: -58.197
flat angles P-C4'-P energy: -31.540
tors. eta vs tors. theta energy: -94.370
Dist. restrs. and SS energy: 5.126 (S_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: 422
Temperature: 1.350000
Total energy: -1000.175471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.175471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.443537 (E_RNA)
where:
Base-Base interactions energy: -729.129
where: short stacking energy: -307.659
Base-Backbone interact. energy: 0.866
local terms energy: -278.180210
where:
bonds (distance) C4'-P energy: -39.244
bonds (distance) P-C4' energy: -55.523
flat angles C4'-P-C4' energy: -66.389
flat angles P-C4'-P energy: -30.820
tors. eta vs tors. theta energy: -86.204
Dist. restrs. and SS energy: 6.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1287.034998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.034998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.179061 (E_RNA)
where:
Base-Base interactions energy: -922.273
where: short stacking energy: -388.029
Base-Backbone interact. energy: 0.027
local terms energy: -365.933821
where:
bonds (distance) C4'-P energy: -58.844
bonds (distance) P-C4' energy: -61.394
flat angles C4'-P-C4' energy: -78.111
flat angles P-C4'-P energy: -53.932
tors. eta vs tors. theta energy: -113.654
Dist. restrs. and SS energy: 1.144 (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: 6
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -1229.368120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.368120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.760346 (E_RNA)
where:
Base-Base interactions energy: -878.669
where: short stacking energy: -376.940
Base-Backbone interact. energy: -0.686
local terms energy: -350.405646
where:
bonds (distance) C4'-P energy: -64.573
bonds (distance) P-C4' energy: -61.502
flat angles C4'-P-C4' energy: -69.966
flat angles P-C4'-P energy: -40.932
tors. eta vs tors. theta energy: -113.433
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -1200.960301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.960301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.494673 (E_RNA)
where:
Base-Base interactions energy: -862.742
where: short stacking energy: -363.658
Base-Backbone interact. energy: -0.202
local terms energy: -338.549949
where:
bonds (distance) C4'-P energy: -60.502
bonds (distance) P-C4' energy: -59.232
flat angles C4'-P-C4' energy: -68.991
flat angles P-C4'-P energy: -45.152
tors. eta vs tors. theta energy: -104.673
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: 3
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -1190.005864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.005864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.443890 (E_RNA)
where:
Base-Base interactions energy: -843.239
where: short stacking energy: -365.167
Base-Backbone interact. energy: -0.094
local terms energy: -348.110127
where:
bonds (distance) C4'-P energy: -61.126
bonds (distance) P-C4' energy: -52.642
flat angles C4'-P-C4' energy: -70.673
flat angles P-C4'-P energy: -50.495
tors. eta vs tors. theta energy: -113.175
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: 5, replica: 5
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -1155.193332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.193332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.849002 (E_RNA)
where:
Base-Base interactions energy: -843.243
where: short stacking energy: -343.329
Base-Backbone interact. energy: 4.704
local terms energy: -317.309374
where:
bonds (distance) C4'-P energy: -54.435
bonds (distance) P-C4' energy: -53.083
flat angles C4'-P-C4' energy: -61.383
flat angles P-C4'-P energy: -45.477
tors. eta vs tors. theta energy: -102.931
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: 6, replica: 4
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -1146.760831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.760831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.685724 (E_RNA)
where:
Base-Base interactions energy: -831.021
where: short stacking energy: -340.598
Base-Backbone interact. energy: 0.446
local terms energy: -317.111184
where:
bonds (distance) C4'-P energy: -53.989
bonds (distance) P-C4' energy: -55.192
flat angles C4'-P-C4' energy: -70.528
flat angles P-C4'-P energy: -37.016
tors. eta vs tors. theta energy: -100.386
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: 7, replica: 10
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -1076.547110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.547110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.809500 (E_RNA)
where:
Base-Base interactions energy: -792.836
where: short stacking energy: -320.456
Base-Backbone interact. energy: 1.740
local terms energy: -287.713647
where:
bonds (distance) C4'-P energy: -52.570
bonds (distance) P-C4' energy: -48.035
flat angles C4'-P-C4' energy: -55.562
flat angles P-C4'-P energy: -43.422
tors. eta vs tors. theta energy: -88.125
Dist. restrs. and SS energy: 2.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -1033.523045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.523045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.017033 (E_RNA)
where:
Base-Base interactions energy: -754.776
where: short stacking energy: -320.936
Base-Backbone interact. energy: 0.529
local terms energy: -282.769877
where:
bonds (distance) C4'-P energy: -53.207
bonds (distance) P-C4' energy: -47.529
flat angles C4'-P-C4' energy: -58.965
flat angles P-C4'-P energy: -38.174
tors. eta vs tors. theta energy: -84.895
Dist. restrs. and SS energy: 3.494 (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: 9
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -1053.665897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.665897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.064961 (E_RNA)
where:
Base-Base interactions energy: -760.682
where: short stacking energy: -309.817
Base-Backbone interact. energy: -0.659
local terms energy: -298.724935
where:
bonds (distance) C4'-P energy: -59.168
bonds (distance) P-C4' energy: -49.704
flat angles C4'-P-C4' energy: -60.581
flat angles P-C4'-P energy: -38.743
tors. eta vs tors. theta energy: -90.529
Dist. restrs. and SS energy: 6.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -1004.920179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.920179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.778578 (E_RNA)
where:
Base-Base interactions energy: -723.240
where: short stacking energy: -318.116
Base-Backbone interact. energy: -0.133
local terms energy: -285.405203
where:
bonds (distance) C4'-P energy: -53.382
bonds (distance) P-C4' energy: -47.863
flat angles C4'-P-C4' energy: -66.252
flat angles P-C4'-P energy: -31.164
tors. eta vs tors. theta energy: -86.743
Dist. restrs. and SS energy: 3.858 (S_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: 424
Temperature: 0.900000
Total energy: -1274.477536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.477536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.416889 (E_RNA)
where:
Base-Base interactions energy: -908.388
where: short stacking energy: -370.635
Base-Backbone interact. energy: -0.573
local terms energy: -366.455281
where:
bonds (distance) C4'-P energy: -64.405
bonds (distance) P-C4' energy: -63.613
flat angles C4'-P-C4' energy: -74.352
flat angles P-C4'-P energy: -52.571
tors. eta vs tors. theta energy: -111.514
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -1237.380374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.380374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.044545 (E_RNA)
where:
Base-Base interactions energy: -890.276
where: short stacking energy: -381.755
Base-Backbone interact. energy: -0.778
local terms energy: -346.990742
where:
bonds (distance) C4'-P energy: -58.430
bonds (distance) P-C4' energy: -55.358
flat angles C4'-P-C4' energy: -66.050
flat angles P-C4'-P energy: -56.515
tors. eta vs tors. theta energy: -110.637
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: 2
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -1215.958605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.958605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.732152 (E_RNA)
where:
Base-Base interactions energy: -879.502
where: short stacking energy: -368.290
Base-Backbone interact. energy: -0.544
local terms energy: -336.686502
where:
bonds (distance) C4'-P energy: -66.056
bonds (distance) P-C4' energy: -51.623
flat angles C4'-P-C4' energy: -63.739
flat angles P-C4'-P energy: -48.575
tors. eta vs tors. theta energy: -106.694
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: 4, replica: 3
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -1185.835976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.835976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.482705 (E_RNA)
where:
Base-Base interactions energy: -856.483
where: short stacking energy: -360.713
Base-Backbone interact. energy: -0.114
local terms energy: -329.886157
where:
bonds (distance) C4'-P energy: -52.637
bonds (distance) P-C4' energy: -58.596
flat angles C4'-P-C4' energy: -69.873
flat angles P-C4'-P energy: -44.707
tors. eta vs tors. theta energy: -104.073
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: 5
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -1138.088820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.088820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.494271 (E_RNA)
where:
Base-Base interactions energy: -833.594
where: short stacking energy: -354.957
Base-Backbone interact. energy: 5.992
local terms energy: -310.891962
where:
bonds (distance) C4'-P energy: -53.473
bonds (distance) P-C4' energy: -54.415
flat angles C4'-P-C4' energy: -66.039
flat angles P-C4'-P energy: -33.726
tors. eta vs tors. theta energy: -103.240
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -1147.382722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.382722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.003390 (E_RNA)
where:
Base-Base interactions energy: -817.814
where: short stacking energy: -338.526
Base-Backbone interact. energy: -0.687
local terms energy: -329.503315
where:
bonds (distance) C4'-P energy: -49.756
bonds (distance) P-C4' energy: -57.788
flat angles C4'-P-C4' energy: -68.896
flat angles P-C4'-P energy: -47.889
tors. eta vs tors. theta energy: -105.174
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: 7, replica: 1
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -1078.159182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.159182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.957794 (E_RNA)
where:
Base-Base interactions energy: -794.331
where: short stacking energy: -331.889
Base-Backbone interact. energy: -0.171
local terms energy: -284.455774
where:
bonds (distance) C4'-P energy: -48.343
bonds (distance) P-C4' energy: -43.876
flat angles C4'-P-C4' energy: -64.585
flat angles P-C4'-P energy: -38.041
tors. eta vs tors. theta energy: -89.610
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: 8, replica: 10
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -1051.199023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.199023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.411414 (E_RNA)
where:
Base-Base interactions energy: -760.876
where: short stacking energy: -313.250
Base-Backbone interact. energy: -0.196
local terms energy: -292.339816
where:
bonds (distance) C4'-P energy: -51.510
bonds (distance) P-C4' energy: -41.411
flat angles C4'-P-C4' energy: -62.725
flat angles P-C4'-P energy: -50.485
tors. eta vs tors. theta energy: -86.209
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: 9, replica: 8
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -1023.307520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.307520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.663761 (E_RNA)
where:
Base-Base interactions energy: -739.407
where: short stacking energy: -325.086
Base-Backbone interact. energy: 1.000
local terms energy: -291.256780
where:
bonds (distance) C4'-P energy: -47.694
bonds (distance) P-C4' energy: -47.353
flat angles C4'-P-C4' energy: -60.907
flat angles P-C4'-P energy: -45.765
tors. eta vs tors. theta energy: -89.538
Dist. restrs. and SS energy: 6.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -975.612183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.612183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.877320 (E_RNA)
where:
Base-Base interactions energy: -719.611
where: short stacking energy: -303.250
Base-Backbone interact. energy: -1.193
local terms energy: -259.073166
where:
bonds (distance) C4'-P energy: -28.383
bonds (distance) P-C4' energy: -45.502
flat angles C4'-P-C4' energy: -58.931
flat angles P-C4'-P energy: -39.853
tors. eta vs tors. theta energy: -86.404
Dist. restrs. and SS energy: 4.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1283.014884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.014884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.311984 (E_RNA)
where:
Base-Base interactions energy: -927.947
where: short stacking energy: -381.708
Base-Backbone interact. energy: -1.670
local terms energy: -353.694408
where:
bonds (distance) C4'-P energy: -56.291
bonds (distance) P-C4' energy: -59.949
flat angles C4'-P-C4' energy: -73.792
flat angles P-C4'-P energy: -51.293
tors. eta vs tors. theta energy: -112.369
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -1229.234240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.234240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.720994 (E_RNA)
where:
Base-Base interactions energy: -890.934
where: short stacking energy: -380.033
Base-Backbone interact. energy: 0.786
local terms energy: -339.573362
where:
bonds (distance) C4'-P energy: -59.086
bonds (distance) P-C4' energy: -57.338
flat angles C4'-P-C4' energy: -67.235
flat angles P-C4'-P energy: -50.614
tors. eta vs tors. theta energy: -105.300
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -1196.800941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.800941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.590930 (E_RNA)
where:
Base-Base interactions energy: -868.173
where: short stacking energy: -362.415
Base-Backbone interact. energy: -0.982
local terms energy: -328.435360
where:
bonds (distance) C4'-P energy: -55.336
bonds (distance) P-C4' energy: -62.617
flat angles C4'-P-C4' energy: -63.406
flat angles P-C4'-P energy: -44.576
tors. eta vs tors. theta energy: -102.500
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: 5
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -1149.144225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.144225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.496015 (E_RNA)
where:
Base-Base interactions energy: -823.484
where: short stacking energy: -339.992
Base-Backbone interact. energy: 0.498
local terms energy: -326.510065
where:
bonds (distance) C4'-P energy: -65.158
bonds (distance) P-C4' energy: -53.871
flat angles C4'-P-C4' energy: -64.174
flat angles P-C4'-P energy: -42.781
tors. eta vs tors. theta energy: -100.526
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: 3
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -1160.961921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.961921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.237707 (E_RNA)
where:
Base-Base interactions energy: -834.709
where: short stacking energy: -341.317
Base-Backbone interact. energy: -0.325
local terms energy: -326.204423
where:
bonds (distance) C4'-P energy: -58.562
bonds (distance) P-C4' energy: -51.935
flat angles C4'-P-C4' energy: -61.998
flat angles P-C4'-P energy: -55.233
tors. eta vs tors. theta energy: -98.476
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -1138.625613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.625613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.746741 (E_RNA)
where:
Base-Base interactions energy: -828.146
where: short stacking energy: -345.033
Base-Backbone interact. energy: -0.700
local terms energy: -310.900389
where:
bonds (distance) C4'-P energy: -43.917
bonds (distance) P-C4' energy: -52.417
flat angles C4'-P-C4' energy: -60.778
flat angles P-C4'-P energy: -49.863
tors. eta vs tors. theta energy: -103.926
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: 425
Temperature: 1.200000
Total energy: -1077.218076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.218076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.107153 (E_RNA)
where:
Base-Base interactions energy: -788.763
where: short stacking energy: -328.347
Base-Backbone interact. energy: 1.477
local terms energy: -290.820662
where:
bonds (distance) C4'-P energy: -41.848
bonds (distance) P-C4' energy: -51.589
flat angles C4'-P-C4' energy: -69.094
flat angles P-C4'-P energy: -42.734
tors. eta vs tors. theta energy: -85.556
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -1051.563204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.563204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.007538 (E_RNA)
where:
Base-Base interactions energy: -751.473
where: short stacking energy: -305.223
Base-Backbone interact. energy: -0.243
local terms energy: -302.291753
where:
bonds (distance) C4'-P energy: -49.706
bonds (distance) P-C4' energy: -57.633
flat angles C4'-P-C4' energy: -63.721
flat angles P-C4'-P energy: -41.398
tors. eta vs tors. theta energy: -89.833
Dist. restrs. and SS energy: 2.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -1039.861468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.861468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.306220 (E_RNA)
where:
Base-Base interactions energy: -763.579
where: short stacking energy: -306.395
Base-Backbone interact. energy: 4.596
local terms energy: -283.323488
where:
bonds (distance) C4'-P energy: -52.610
bonds (distance) P-C4' energy: -47.682
flat angles C4'-P-C4' energy: -57.512
flat angles P-C4'-P energy: -37.558
tors. eta vs tors. theta energy: -87.962
Dist. restrs. and SS energy: 2.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -981.516757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.516757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.052815 (E_RNA)
where:
Base-Base interactions energy: -719.806
where: short stacking energy: -297.272
Base-Backbone interact. energy: -2.920
local terms energy: -264.327111
where:
bonds (distance) C4'-P energy: -37.377
bonds (distance) P-C4' energy: -41.517
flat angles C4'-P-C4' energy: -57.931
flat angles P-C4'-P energy: -37.363
tors. eta vs tors. theta energy: -90.138
Dist. restrs. and SS energy: 5.536 (S_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: 426
Temperature: 0.900000
Total energy: -1282.990632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.990632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.497076 (E_RNA)
where:
Base-Base interactions energy: -920.196
where: short stacking energy: -371.369
Base-Backbone interact. energy: -0.319
local terms energy: -362.981783
where:
bonds (distance) C4'-P energy: -58.727
bonds (distance) P-C4' energy: -68.092
flat angles C4'-P-C4' energy: -75.554
flat angles P-C4'-P energy: -50.747
tors. eta vs tors. theta energy: -109.862
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -1238.186377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.186377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.555352 (E_RNA)
where:
Base-Base interactions energy: -875.411
where: short stacking energy: -368.857
Base-Backbone interact. energy: -0.315
local terms energy: -362.829487
where:
bonds (distance) C4'-P energy: -69.563
bonds (distance) P-C4' energy: -60.213
flat angles C4'-P-C4' energy: -68.302
flat angles P-C4'-P energy: -51.844
tors. eta vs tors. theta energy: -112.908
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: 6
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -1237.819622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.819622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.386100 (E_RNA)
where:
Base-Base interactions energy: -874.411
where: short stacking energy: -375.701
Base-Backbone interact. energy: -0.157
local terms energy: -363.818231
where:
bonds (distance) C4'-P energy: -62.733
bonds (distance) P-C4' energy: -66.124
flat angles C4'-P-C4' energy: -72.301
flat angles P-C4'-P energy: -49.779
tors. eta vs tors. theta energy: -112.880
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: 5
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -1165.907421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.907421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.216578 (E_RNA)
where:
Base-Base interactions energy: -849.060
where: short stacking energy: -346.829
Base-Backbone interact. energy: -0.989
local terms energy: -316.168124
where:
bonds (distance) C4'-P energy: -45.123
bonds (distance) P-C4' energy: -58.970
flat angles C4'-P-C4' energy: -68.002
flat angles P-C4'-P energy: -47.075
tors. eta vs tors. theta energy: -96.998
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: 5, replica: 3
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -1180.328835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.328835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.981083 (E_RNA)
where:
Base-Base interactions energy: -848.820
where: short stacking energy: -368.530
Base-Backbone interact. energy: -0.448
local terms energy: -331.713163
where:
bonds (distance) C4'-P energy: -49.151
bonds (distance) P-C4' energy: -49.529
flat angles C4'-P-C4' energy: -70.813
flat angles P-C4'-P energy: -48.687
tors. eta vs tors. theta energy: -113.534
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: 6, replica: 4
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -1155.585772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.585772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.643287 (E_RNA)
where:
Base-Base interactions energy: -845.309
where: short stacking energy: -349.918
Base-Backbone interact. energy: -0.942
local terms energy: -310.392448
where:
bonds (distance) C4'-P energy: -59.543
bonds (distance) P-C4' energy: -46.665
flat angles C4'-P-C4' energy: -60.779
flat angles P-C4'-P energy: -41.574
tors. eta vs tors. theta energy: -101.831
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: 7, replica: 1
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -1084.032119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.032119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.263690 (E_RNA)
where:
Base-Base interactions energy: -770.142
where: short stacking energy: -323.751
Base-Backbone interact. energy: 1.402
local terms energy: -317.524326
where:
bonds (distance) C4'-P energy: -63.831
bonds (distance) P-C4' energy: -53.028
flat angles C4'-P-C4' energy: -67.846
flat angles P-C4'-P energy: -36.784
tors. eta vs tors. theta energy: -96.034
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -1065.034682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.034682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.797371 (E_RNA)
where:
Base-Base interactions energy: -774.379
where: short stacking energy: -328.773
Base-Backbone interact. energy: 0.083
local terms energy: -292.501369
where:
bonds (distance) C4'-P energy: -38.832
bonds (distance) P-C4' energy: -51.571
flat angles C4'-P-C4' energy: -62.538
flat angles P-C4'-P energy: -47.666
tors. eta vs tors. theta energy: -91.895
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -1027.943142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.943142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.017046 (E_RNA)
where:
Base-Base interactions energy: -769.981
where: short stacking energy: -310.657
Base-Backbone interact. energy: 2.258
local terms energy: -262.294493
where:
bonds (distance) C4'-P energy: -42.476
bonds (distance) P-C4' energy: -57.639
flat angles C4'-P-C4' energy: -51.690
flat angles P-C4'-P energy: -27.213
tors. eta vs tors. theta energy: -83.275
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: 10, replica: 9
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -1006.970005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.970005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.376150 (E_RNA)
where:
Base-Base interactions energy: -750.639
where: short stacking energy: -299.905
Base-Backbone interact. energy: 3.792
local terms energy: -262.529206
where:
bonds (distance) C4'-P energy: -37.379
bonds (distance) P-C4' energy: -44.490
flat angles C4'-P-C4' energy: -61.089
flat angles P-C4'-P energy: -33.377
tors. eta vs tors. theta energy: -86.194
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1280.905478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.905478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.960448 (E_RNA)
where:
Base-Base interactions energy: -929.693
where: short stacking energy: -383.861
Base-Backbone interact. energy: -0.033
local terms energy: -352.234241
where:
bonds (distance) C4'-P energy: -62.299
bonds (distance) P-C4' energy: -66.478
flat angles C4'-P-C4' energy: -72.128
flat angles P-C4'-P energy: -44.828
tors. eta vs tors. theta energy: -106.501
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: 2, replica: 6
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -1245.484714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.484714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.413142 (E_RNA)
where:
Base-Base interactions energy: -897.860
where: short stacking energy: -390.838
Base-Backbone interact. energy: -1.019
local terms energy: -347.534102
where:
bonds (distance) C4'-P energy: -54.771
bonds (distance) P-C4' energy: -53.869
flat angles C4'-P-C4' energy: -72.528
flat angles P-C4'-P energy: -54.201
tors. eta vs tors. theta energy: -112.165
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: 3, replica: 2
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -1195.161467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.161467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.686447 (E_RNA)
where:
Base-Base interactions energy: -869.277
where: short stacking energy: -363.320
Base-Backbone interact. energy: -1.152
local terms energy: -325.257566
where:
bonds (distance) C4'-P energy: -50.660
bonds (distance) P-C4' energy: -53.376
flat angles C4'-P-C4' energy: -66.342
flat angles P-C4'-P energy: -52.781
tors. eta vs tors. theta energy: -102.098
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -1193.604938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.604938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.364816 (E_RNA)
where:
Base-Base interactions energy: -863.964
where: short stacking energy: -357.809
Base-Backbone interact. energy: -0.972
local terms energy: -329.428912
where:
bonds (distance) C4'-P energy: -53.758
bonds (distance) P-C4' energy: -49.021
flat angles C4'-P-C4' energy: -67.242
flat angles P-C4'-P energy: -54.549
tors. eta vs tors. theta energy: -104.859
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: 5
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -1138.402776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.402776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.582871 (E_RNA)
where:
Base-Base interactions energy: -828.513
where: short stacking energy: -348.696
Base-Backbone interact. energy: 4.341
local terms energy: -315.411090
where:
bonds (distance) C4'-P energy: -63.718
bonds (distance) P-C4' energy: -43.206
flat angles C4'-P-C4' energy: -68.854
flat angles P-C4'-P energy: -40.699
tors. eta vs tors. theta energy: -98.934
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: 6, replica: 4
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -1141.049744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.049744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.696159 (E_RNA)
where:
Base-Base interactions energy: -834.622
where: short stacking energy: -355.925
Base-Backbone interact. energy: -0.247
local terms energy: -306.826852
where:
bonds (distance) C4'-P energy: -54.340
bonds (distance) P-C4' energy: -48.967
flat angles C4'-P-C4' energy: -55.257
flat angles P-C4'-P energy: -44.369
tors. eta vs tors. theta energy: -103.894
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: 7, replica: 1
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -1067.922076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.922076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.379536 (E_RNA)
where:
Base-Base interactions energy: -781.607
where: short stacking energy: -324.144
Base-Backbone interact. energy: 1.417
local terms energy: -289.190464
where:
bonds (distance) C4'-P energy: -51.322
bonds (distance) P-C4' energy: -53.536
flat angles C4'-P-C4' energy: -54.953
flat angles P-C4'-P energy: -39.372
tors. eta vs tors. theta energy: -90.007
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: 8, replica: 8
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -1061.566519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.566519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.302708 (E_RNA)
where:
Base-Base interactions energy: -773.854
where: short stacking energy: -327.751
Base-Backbone interact. energy: -0.662
local terms energy: -290.786016
where:
bonds (distance) C4'-P energy: -43.632
bonds (distance) P-C4' energy: -51.914
flat angles C4'-P-C4' energy: -57.387
flat angles P-C4'-P energy: -42.240
tors. eta vs tors. theta energy: -95.613
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: 10
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -1001.011852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.011852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.846126 (E_RNA)
where:
Base-Base interactions energy: -718.916
where: short stacking energy: -289.884
Base-Backbone interact. energy: 0.967
local terms energy: -288.896862
where:
bonds (distance) C4'-P energy: -53.354
bonds (distance) P-C4' energy: -60.986
flat angles C4'-P-C4' energy: -57.082
flat angles P-C4'-P energy: -34.724
tors. eta vs tors. theta energy: -82.752
Dist. restrs. and SS energy: 5.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -1031.679316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.679316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.731268 (E_RNA)
where:
Base-Base interactions energy: -742.657
where: short stacking energy: -289.067
Base-Backbone interact. energy: -0.748
local terms energy: -290.325519
where:
bonds (distance) C4'-P energy: -45.493
bonds (distance) P-C4' energy: -48.129
flat angles C4'-P-C4' energy: -60.786
flat angles P-C4'-P energy: -52.111
tors. eta vs tors. theta energy: -83.807
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: 7
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1280.051675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.051675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.483981 (E_RNA)
where:
Base-Base interactions energy: -918.480
where: short stacking energy: -383.249
Base-Backbone interact. energy: -0.818
local terms energy: -361.186128
where:
bonds (distance) C4'-P energy: -69.677
bonds (distance) P-C4' energy: -57.998
flat angles C4'-P-C4' energy: -77.880
flat angles P-C4'-P energy: -47.477
tors. eta vs tors. theta energy: -108.154
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: 2, replica: 6
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -1244.498798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.498798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.162784 (E_RNA)
where:
Base-Base interactions energy: -903.408
where: short stacking energy: -369.279
Base-Backbone interact. energy: 0.757
local terms energy: -342.511947
where:
bonds (distance) C4'-P energy: -48.843
bonds (distance) P-C4' energy: -68.978
flat angles C4'-P-C4' energy: -71.002
flat angles P-C4'-P energy: -48.664
tors. eta vs tors. theta energy: -105.026
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: 2
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -1212.961025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.961025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.854023 (E_RNA)
where:
Base-Base interactions energy: -864.781
where: short stacking energy: -369.794
Base-Backbone interact. energy: -0.067
local terms energy: -349.005822
where:
bonds (distance) C4'-P energy: -64.714
bonds (distance) P-C4' energy: -54.718
flat angles C4'-P-C4' energy: -66.542
flat angles P-C4'-P energy: -50.006
tors. eta vs tors. theta energy: -113.026
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: 4, replica: 3
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -1201.395250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.395250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.217123 (E_RNA)
where:
Base-Base interactions energy: -863.874
where: short stacking energy: -374.362
Base-Backbone interact. energy: -0.295
local terms energy: -338.047875
where:
bonds (distance) C4'-P energy: -51.010
bonds (distance) P-C4' energy: -56.219
flat angles C4'-P-C4' energy: -73.760
flat angles P-C4'-P energy: -48.411
tors. eta vs tors. theta energy: -108.647
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: 4
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -1178.551755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.551755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.744196 (E_RNA)
where:
Base-Base interactions energy: -839.837
where: short stacking energy: -347.513
Base-Backbone interact. energy: -0.988
local terms energy: -337.919340
where:
bonds (distance) C4'-P energy: -59.974
bonds (distance) P-C4' energy: -55.443
flat angles C4'-P-C4' energy: -70.449
flat angles P-C4'-P energy: -48.578
tors. eta vs tors. theta energy: -103.476
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -1133.685001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.685001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.393720 (E_RNA)
where:
Base-Base interactions energy: -819.866
where: short stacking energy: -353.632
Base-Backbone interact. energy: 1.212
local terms energy: -315.739578
where:
bonds (distance) C4'-P energy: -53.117
bonds (distance) P-C4' energy: -60.999
flat angles C4'-P-C4' energy: -64.933
flat angles P-C4'-P energy: -34.802
tors. eta vs tors. theta energy: -101.889
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: 7, replica: 1
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -1103.813109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.813109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.161329 (E_RNA)
where:
Base-Base interactions energy: -802.034
where: short stacking energy: -332.197
Base-Backbone interact. energy: 0.008
local terms energy: -303.134972
where:
bonds (distance) C4'-P energy: -41.390
bonds (distance) P-C4' energy: -61.825
flat angles C4'-P-C4' energy: -65.038
flat angles P-C4'-P energy: -43.085
tors. eta vs tors. theta energy: -91.796
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: 8, replica: 8
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -1071.395014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.395014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.904249 (E_RNA)
where:
Base-Base interactions energy: -777.054
where: short stacking energy: -321.866
Base-Backbone interact. energy: 2.836
local terms energy: -299.685682
where:
bonds (distance) C4'-P energy: -46.015
bonds (distance) P-C4' energy: -48.949
flat angles C4'-P-C4' energy: -71.733
flat angles P-C4'-P energy: -42.753
tors. eta vs tors. theta energy: -90.235
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: 9, replica: 9
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -1071.247011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.247011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.528829 (E_RNA)
where:
Base-Base interactions energy: -780.889
where: short stacking energy: -316.889
Base-Backbone interact. energy: -2.566
local terms energy: -289.074224
where:
bonds (distance) C4'-P energy: -43.089
bonds (distance) P-C4' energy: -46.822
flat angles C4'-P-C4' energy: -56.865
flat angles P-C4'-P energy: -49.998
tors. eta vs tors. theta energy: -92.301
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: 10, replica: 10
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -987.294099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.294099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.450740 (E_RNA)
where:
Base-Base interactions energy: -734.941
where: short stacking energy: -310.419
Base-Backbone interact. energy: -0.087
local terms energy: -254.423634
where:
bonds (distance) C4'-P energy: -45.586
bonds (distance) P-C4' energy: -40.790
flat angles C4'-P-C4' energy: -51.790
flat angles P-C4'-P energy: -30.535
tors. eta vs tors. theta energy: -85.724
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -1281.283436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.283436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.811726 (E_RNA)
where:
Base-Base interactions energy: -925.391
where: short stacking energy: -373.396
Base-Backbone interact. energy: -0.412
local terms energy: -356.008589
where:
bonds (distance) C4'-P energy: -62.470
bonds (distance) P-C4' energy: -63.408
flat angles C4'-P-C4' energy: -67.241
flat angles P-C4'-P energy: -54.077
tors. eta vs tors. theta energy: -108.813
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: 2, replica: 6
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -1250.300624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.300624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.696739 (E_RNA)
where:
Base-Base interactions energy: -896.922
where: short stacking energy: -380.376
Base-Backbone interact. energy: -0.261
local terms energy: -354.514390
where:
bonds (distance) C4'-P energy: -62.412
bonds (distance) P-C4' energy: -62.909
flat angles C4'-P-C4' energy: -72.568
flat angles P-C4'-P energy: -48.134
tors. eta vs tors. theta energy: -108.491
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: 3, replica: 2
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -1199.407613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.407613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.765374 (E_RNA)
where:
Base-Base interactions energy: -866.958
where: short stacking energy: -359.916
Base-Backbone interact. energy: -0.342
local terms energy: -332.465462
where:
bonds (distance) C4'-P energy: -57.900
bonds (distance) P-C4' energy: -56.171
flat angles C4'-P-C4' energy: -74.865
flat angles P-C4'-P energy: -37.890
tors. eta vs tors. theta energy: -105.640
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: 429
Temperature: 1.050000
Total energy: -1187.542958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.542958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.348370 (E_RNA)
where:
Base-Base interactions energy: -858.420
where: short stacking energy: -370.195
Base-Backbone interact. energy: 0.138
local terms energy: -330.066480
where:
bonds (distance) C4'-P energy: -46.631
bonds (distance) P-C4' energy: -55.586
flat angles C4'-P-C4' energy: -68.039
flat angles P-C4'-P energy: -55.885
tors. eta vs tors. theta energy: -103.925
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: 5, replica: 4
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -1172.793219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.793219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.681155 (E_RNA)
where:
Base-Base interactions energy: -846.229
where: short stacking energy: -359.273
Base-Backbone interact. energy: -0.334
local terms energy: -327.118316
where:
bonds (distance) C4'-P energy: -53.132
bonds (distance) P-C4' energy: -48.955
flat angles C4'-P-C4' energy: -66.939
flat angles P-C4'-P energy: -52.449
tors. eta vs tors. theta energy: -105.644
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -1096.702739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.702739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.627126 (E_RNA)
where:
Base-Base interactions energy: -783.716
where: short stacking energy: -329.899
Base-Backbone interact. energy: 4.144
local terms energy: -318.054861
where:
bonds (distance) C4'-P energy: -62.821
bonds (distance) P-C4' energy: -56.571
flat angles C4'-P-C4' energy: -67.079
flat angles P-C4'-P energy: -42.252
tors. eta vs tors. theta energy: -89.332
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: 7, replica: 5
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -1095.074529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.074529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.861034 (E_RNA)
where:
Base-Base interactions energy: -774.946
where: short stacking energy: -340.588
Base-Backbone interact. energy: 2.674
local terms energy: -324.589274
where:
bonds (distance) C4'-P energy: -51.362
bonds (distance) P-C4' energy: -61.924
flat angles C4'-P-C4' energy: -65.738
flat angles P-C4'-P energy: -48.426
tors. eta vs tors. theta energy: -97.139
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -1100.401170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.401170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.821128 (E_RNA)
where:
Base-Base interactions energy: -790.918
where: short stacking energy: -340.428
Base-Backbone interact. energy: -2.524
local terms energy: -308.378900
where:
bonds (distance) C4'-P energy: -42.206
bonds (distance) P-C4' energy: -59.487
flat angles C4'-P-C4' energy: -67.975
flat angles P-C4'-P energy: -41.602
tors. eta vs tors. theta energy: -97.110
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -1033.234580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.234580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.107468 (E_RNA)
where:
Base-Base interactions energy: -754.314
where: short stacking energy: -302.785
Base-Backbone interact. energy: -0.979
local terms energy: -282.814707
where:
bonds (distance) C4'-P energy: -50.308
bonds (distance) P-C4' energy: -41.436
flat angles C4'-P-C4' energy: -54.020
flat angles P-C4'-P energy: -47.500
tors. eta vs tors. theta energy: -89.551
Dist. restrs. and SS energy: 4.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -1003.240377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.240377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.757143 (E_RNA)
where:
Base-Base interactions energy: -736.994
where: short stacking energy: -306.712
Base-Backbone interact. energy: 0.172
local terms energy: -267.935178
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -50.945
flat angles C4'-P-C4' energy: -67.039
flat angles P-C4'-P energy: -36.643
tors. eta vs tors. theta energy: -85.099
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1273.479781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.479781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.126465 (E_RNA)
where:
Base-Base interactions energy: -921.623
where: short stacking energy: -382.640
Base-Backbone interact. energy: -0.656
local terms energy: -351.847833
where:
bonds (distance) C4'-P energy: -59.466
bonds (distance) P-C4' energy: -61.452
flat angles C4'-P-C4' energy: -74.729
flat angles P-C4'-P energy: -48.198
tors. eta vs tors. theta energy: -108.002
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -1239.728782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.728782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.999193 (E_RNA)
where:
Base-Base interactions energy: -885.438
where: short stacking energy: -369.814
Base-Backbone interact. energy: -0.061
local terms energy: -354.500641
where:
bonds (distance) C4'-P energy: -59.117
bonds (distance) P-C4' energy: -67.659
flat angles C4'-P-C4' energy: -72.566
flat angles P-C4'-P energy: -45.261
tors. eta vs tors. theta energy: -109.897
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -1223.833301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.833301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.318623 (E_RNA)
where:
Base-Base interactions energy: -884.158
where: short stacking energy: -366.767
Base-Backbone interact. energy: -0.221
local terms energy: -339.939655
where:
bonds (distance) C4'-P energy: -49.175
bonds (distance) P-C4' energy: -58.269
flat angles C4'-P-C4' energy: -73.057
flat angles P-C4'-P energy: -47.701
tors. eta vs tors. theta energy: -111.739
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: 2
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -1190.806362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.806362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.880669 (E_RNA)
where:
Base-Base interactions energy: -839.933
where: short stacking energy: -374.342
Base-Backbone interact. energy: -0.511
local terms energy: -351.437565
where:
bonds (distance) C4'-P energy: -54.227
bonds (distance) P-C4' energy: -69.006
flat angles C4'-P-C4' energy: -72.385
flat angles P-C4'-P energy: -43.739
tors. eta vs tors. theta energy: -112.080
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: 4
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -1160.940559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.940559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.396619 (E_RNA)
where:
Base-Base interactions energy: -837.424
where: short stacking energy: -357.069
Base-Backbone interact. energy: -1.231
local terms energy: -323.741766
where:
bonds (distance) C4'-P energy: -51.932
bonds (distance) P-C4' energy: -50.106
flat angles C4'-P-C4' energy: -66.401
flat angles P-C4'-P energy: -47.009
tors. eta vs tors. theta energy: -108.294
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: 1
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -1125.904959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.904959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.811495 (E_RNA)
where:
Base-Base interactions energy: -815.574
where: short stacking energy: -342.474
Base-Backbone interact. energy: -1.822
local terms energy: -309.414788
where:
bonds (distance) C4'-P energy: -52.307
bonds (distance) P-C4' energy: -47.580
flat angles C4'-P-C4' energy: -61.951
flat angles P-C4'-P energy: -44.028
tors. eta vs tors. theta energy: -103.549
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: 7, replica: 9
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -1118.435725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.435725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.664480 (E_RNA)
where:
Base-Base interactions energy: -797.277
where: short stacking energy: -311.661
Base-Backbone interact. energy: 1.850
local terms energy: -324.237838
where:
bonds (distance) C4'-P energy: -53.492
bonds (distance) P-C4' energy: -62.662
flat angles C4'-P-C4' energy: -61.588
flat angles P-C4'-P energy: -52.286
tors. eta vs tors. theta energy: -94.210
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -1093.988034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.988034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.931047 (E_RNA)
where:
Base-Base interactions energy: -795.391
where: short stacking energy: -328.578
Base-Backbone interact. energy: 9.636
local terms energy: -309.176058
where:
bonds (distance) C4'-P energy: -48.150
bonds (distance) P-C4' energy: -51.764
flat angles C4'-P-C4' energy: -68.995
flat angles P-C4'-P energy: -44.342
tors. eta vs tors. theta energy: -95.926
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: 9, replica: 10
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -1026.859823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.859823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.876521 (E_RNA)
where:
Base-Base interactions energy: -748.796
where: short stacking energy: -306.116
Base-Backbone interact. energy: -1.299
local terms energy: -283.780819
where:
bonds (distance) C4'-P energy: -47.346
bonds (distance) P-C4' energy: -59.942
flat angles C4'-P-C4' energy: -56.090
flat angles P-C4'-P energy: -35.114
tors. eta vs tors. theta energy: -85.289
Dist. restrs. and SS energy: 7.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -997.545459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.545459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.808910 (E_RNA)
where:
Base-Base interactions energy: -717.405
where: short stacking energy: -285.950
Base-Backbone interact. energy: 2.266
local terms energy: -285.670365
where:
bonds (distance) C4'-P energy: -55.413
bonds (distance) P-C4' energy: -50.089
flat angles C4'-P-C4' energy: -50.245
flat angles P-C4'-P energy: -40.410
tors. eta vs tors. theta energy: -89.514
Dist. restrs. and SS energy: 3.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1265.519566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.519566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.530409 (E_RNA)
where:
Base-Base interactions energy: -910.770
where: short stacking energy: -371.628
Base-Backbone interact. energy: -1.238
local terms energy: -354.522617
where:
bonds (distance) C4'-P energy: -64.388
bonds (distance) P-C4' energy: -60.923
flat angles C4'-P-C4' energy: -71.445
flat angles P-C4'-P energy: -56.725
tors. eta vs tors. theta energy: -101.043
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: 2, replica: 6
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1235.906743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.906743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.781031 (E_RNA)
where:
Base-Base interactions energy: -885.072
where: short stacking energy: -366.615
Base-Backbone interact. energy: -0.610
local terms energy: -351.099589
where:
bonds (distance) C4'-P energy: -55.417
bonds (distance) P-C4' energy: -66.885
flat angles C4'-P-C4' energy: -70.143
flat angles P-C4'-P energy: -49.754
tors. eta vs tors. theta energy: -108.901
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -1234.339057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.339057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.298958 (E_RNA)
where:
Base-Base interactions energy: -873.904
where: short stacking energy: -382.530
Base-Backbone interact. energy: -0.330
local terms energy: -361.065029
where:
bonds (distance) C4'-P energy: -67.845
bonds (distance) P-C4' energy: -62.128
flat angles C4'-P-C4' energy: -65.040
flat angles P-C4'-P energy: -51.558
tors. eta vs tors. theta energy: -114.493
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: 4, replica: 4
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -1202.534091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.534091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.454049 (E_RNA)
where:
Base-Base interactions energy: -872.226
where: short stacking energy: -362.184
Base-Backbone interact. energy: -1.133
local terms energy: -330.094962
where:
bonds (distance) C4'-P energy: -55.230
bonds (distance) P-C4' energy: -57.095
flat angles C4'-P-C4' energy: -65.096
flat angles P-C4'-P energy: -49.409
tors. eta vs tors. theta energy: -103.265
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: 2
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -1183.422005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.422005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.381089 (E_RNA)
where:
Base-Base interactions energy: -865.233
where: short stacking energy: -367.314
Base-Backbone interact. energy: -0.842
local terms energy: -318.306281
where:
bonds (distance) C4'-P energy: -49.784
bonds (distance) P-C4' energy: -48.445
flat angles C4'-P-C4' energy: -68.855
flat angles P-C4'-P energy: -44.654
tors. eta vs tors. theta energy: -106.569
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: 431
Temperature: 1.150000
Total energy: -1127.002821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.002821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.330641 (E_RNA)
where:
Base-Base interactions energy: -821.328
where: short stacking energy: -351.178
Base-Backbone interact. energy: 3.145
local terms energy: -310.147321
where:
bonds (distance) C4'-P energy: -57.458
bonds (distance) P-C4' energy: -44.735
flat angles C4'-P-C4' energy: -60.804
flat angles P-C4'-P energy: -43.686
tors. eta vs tors. theta energy: -103.464
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -1090.221134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.221134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.299362 (E_RNA)
where:
Base-Base interactions energy: -799.809
where: short stacking energy: -336.860
Base-Backbone interact. energy: -0.419
local terms energy: -291.071223
where:
bonds (distance) C4'-P energy: -47.761
bonds (distance) P-C4' energy: -47.673
flat angles C4'-P-C4' energy: -59.302
flat angles P-C4'-P energy: -39.887
tors. eta vs tors. theta energy: -96.448
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -1080.283836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.283836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.042673 (E_RNA)
where:
Base-Base interactions energy: -800.130
where: short stacking energy: -335.019
Base-Backbone interact. energy: 4.737
local terms energy: -285.649716
where:
bonds (distance) C4'-P energy: -35.510
bonds (distance) P-C4' energy: -51.482
flat angles C4'-P-C4' energy: -57.567
flat angles P-C4'-P energy: -43.091
tors. eta vs tors. theta energy: -98.001
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: 10
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -1046.236393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.236393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.605721 (E_RNA)
where:
Base-Base interactions energy: -765.083
where: short stacking energy: -321.241
Base-Backbone interact. energy: -1.616
local terms energy: -282.906352
where:
bonds (distance) C4'-P energy: -48.912
bonds (distance) P-C4' energy: -40.604
flat angles C4'-P-C4' energy: -60.799
flat angles P-C4'-P energy: -38.170
tors. eta vs tors. theta energy: -94.421
Dist. restrs. and SS energy: 3.369 (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: 8
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -969.308922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.308922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.341412 (E_RNA)
where:
Base-Base interactions energy: -695.074
where: short stacking energy: -280.685
Base-Backbone interact. energy: -1.565
local terms energy: -278.703029
where:
bonds (distance) C4'-P energy: -53.019
bonds (distance) P-C4' energy: -50.901
flat angles C4'-P-C4' energy: -59.745
flat angles P-C4'-P energy: -34.989
tors. eta vs tors. theta energy: -80.049
Dist. restrs. and SS energy: 6.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1269.835265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.835265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.367805 (E_RNA)
where:
Base-Base interactions energy: -918.514
where: short stacking energy: -386.133
Base-Backbone interact. energy: -1.025
local terms energy: -350.828852
where:
bonds (distance) C4'-P energy: -55.106
bonds (distance) P-C4' energy: -61.036
flat angles C4'-P-C4' energy: -69.803
flat angles P-C4'-P energy: -55.141
tors. eta vs tors. theta energy: -109.742
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: 2, replica: 6
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -1234.351677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.351677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.907607 (E_RNA)
where:
Base-Base interactions energy: -873.721
where: short stacking energy: -370.821
Base-Backbone interact. energy: -0.533
local terms energy: -360.653430
where:
bonds (distance) C4'-P energy: -66.872
bonds (distance) P-C4' energy: -56.250
flat angles C4'-P-C4' energy: -72.314
flat angles P-C4'-P energy: -55.354
tors. eta vs tors. theta energy: -109.864
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -1218.368768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.368768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.098834 (E_RNA)
where:
Base-Base interactions energy: -881.346
where: short stacking energy: -370.967
Base-Backbone interact. energy: -1.483
local terms energy: -336.270336
where:
bonds (distance) C4'-P energy: -53.083
bonds (distance) P-C4' energy: -57.329
flat angles C4'-P-C4' energy: -71.554
flat angles P-C4'-P energy: -45.898
tors. eta vs tors. theta energy: -108.406
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -1182.618124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.618124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.499257 (E_RNA)
where:
Base-Base interactions energy: -858.183
where: short stacking energy: -370.225
Base-Backbone interact. energy: -0.479
local terms energy: -324.837554
where:
bonds (distance) C4'-P energy: -54.072
bonds (distance) P-C4' energy: -57.327
flat angles C4'-P-C4' energy: -62.137
flat angles P-C4'-P energy: -39.867
tors. eta vs tors. theta energy: -111.434
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: 5, replica: 2
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -1168.091402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.091402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.232273 (E_RNA)
where:
Base-Base interactions energy: -844.242
where: short stacking energy: -354.949
Base-Backbone interact. energy: -0.271
local terms energy: -324.718804
where:
bonds (distance) C4'-P energy: -48.463
bonds (distance) P-C4' energy: -57.353
flat angles C4'-P-C4' energy: -67.851
flat angles P-C4'-P energy: -44.459
tors. eta vs tors. theta energy: -106.593
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: 6, replica: 1
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -1119.908731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.908731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.502841 (E_RNA)
where:
Base-Base interactions energy: -811.234
where: short stacking energy: -331.950
Base-Backbone interact. energy: -0.979
local terms energy: -308.289869
where:
bonds (distance) C4'-P energy: -45.028
bonds (distance) P-C4' energy: -55.021
flat angles C4'-P-C4' energy: -69.836
flat angles P-C4'-P energy: -45.847
tors. eta vs tors. theta energy: -92.558
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: 5
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -1114.595038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.595038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.560485 (E_RNA)
where:
Base-Base interactions energy: -809.207
where: short stacking energy: -330.839
Base-Backbone interact. energy: 1.088
local terms energy: -307.441452
where:
bonds (distance) C4'-P energy: -48.072
bonds (distance) P-C4' energy: -61.316
flat angles C4'-P-C4' energy: -55.263
flat angles P-C4'-P energy: -50.561
tors. eta vs tors. theta energy: -92.230
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: 8, replica: 9
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -1080.389994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.389994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.688186 (E_RNA)
where:
Base-Base interactions energy: -787.382
where: short stacking energy: -332.982
Base-Backbone interact. energy: -0.238
local terms energy: -294.068707
where:
bonds (distance) C4'-P energy: -57.145
bonds (distance) P-C4' energy: -40.152
flat angles C4'-P-C4' energy: -58.509
flat angles P-C4'-P energy: -47.625
tors. eta vs tors. theta energy: -90.638
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: 9, replica: 10
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -1048.990664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.990664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.072374 (E_RNA)
where:
Base-Base interactions energy: -742.891
where: short stacking energy: -304.102
Base-Backbone interact. energy: -2.394
local terms energy: -305.787343
where:
bonds (distance) C4'-P energy: -53.296
bonds (distance) P-C4' energy: -47.041
flat angles C4'-P-C4' energy: -60.663
flat angles P-C4'-P energy: -47.748
tors. eta vs tors. theta energy: -97.039
Dist. restrs. and SS energy: 2.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -958.382549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.382549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.439559 (E_RNA)
where:
Base-Base interactions energy: -694.668
where: short stacking energy: -281.813
Base-Backbone interact. energy: -1.451
local terms energy: -266.320532
where:
bonds (distance) C4'-P energy: -45.514
bonds (distance) P-C4' energy: -54.867
flat angles C4'-P-C4' energy: -57.714
flat angles P-C4'-P energy: -37.538
tors. eta vs tors. theta energy: -70.687
Dist. restrs. and SS energy: 4.057 (S_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: 433
Temperature: 0.900000
Total energy: -1275.866776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.866776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.285621 (E_RNA)
where:
Base-Base interactions energy: -915.272
where: short stacking energy: -373.867
Base-Backbone interact. energy: -2.235
local terms energy: -358.778465
where:
bonds (distance) C4'-P energy: -67.219
bonds (distance) P-C4' energy: -64.688
flat angles C4'-P-C4' energy: -75.544
flat angles P-C4'-P energy: -46.549
tors. eta vs tors. theta energy: -104.779
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: 6
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1226.444231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.444231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.230220 (E_RNA)
where:
Base-Base interactions energy: -889.874
where: short stacking energy: -385.958
Base-Backbone interact. energy: -0.853
local terms energy: -336.502634
where:
bonds (distance) C4'-P energy: -49.651
bonds (distance) P-C4' energy: -57.171
flat angles C4'-P-C4' energy: -72.341
flat angles P-C4'-P energy: -45.055
tors. eta vs tors. theta energy: -112.285
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -1215.349848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.349848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.639534 (E_RNA)
where:
Base-Base interactions energy: -872.553
where: short stacking energy: -355.254
Base-Backbone interact. energy: -1.357
local terms energy: -341.729774
where:
bonds (distance) C4'-P energy: -57.977
bonds (distance) P-C4' energy: -59.921
flat angles C4'-P-C4' energy: -71.384
flat angles P-C4'-P energy: -49.896
tors. eta vs tors. theta energy: -102.552
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -1193.669893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.669893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.251368 (E_RNA)
where:
Base-Base interactions energy: -858.076
where: short stacking energy: -367.157
Base-Backbone interact. energy: -0.142
local terms energy: -336.033760
where:
bonds (distance) C4'-P energy: -54.719
bonds (distance) P-C4' energy: -48.833
flat angles C4'-P-C4' energy: -71.558
flat angles P-C4'-P energy: -49.473
tors. eta vs tors. theta energy: -111.451
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: 5, replica: 4
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -1175.383331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.383331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.844068 (E_RNA)
where:
Base-Base interactions energy: -859.181
where: short stacking energy: -356.756
Base-Backbone interact. energy: -1.073
local terms energy: -315.590472
where:
bonds (distance) C4'-P energy: -53.246
bonds (distance) P-C4' energy: -62.098
flat angles C4'-P-C4' energy: -68.761
flat angles P-C4'-P energy: -30.291
tors. eta vs tors. theta energy: -101.195
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: 1
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -1132.977855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.977855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.691906 (E_RNA)
where:
Base-Base interactions energy: -824.559
where: short stacking energy: -342.177
Base-Backbone interact. energy: -2.108
local terms energy: -307.025469
where:
bonds (distance) C4'-P energy: -53.578
bonds (distance) P-C4' energy: -50.422
flat angles C4'-P-C4' energy: -65.988
flat angles P-C4'-P energy: -41.092
tors. eta vs tors. theta energy: -95.947
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -1100.273029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.273029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.998849 (E_RNA)
where:
Base-Base interactions energy: -797.365
where: short stacking energy: -322.067
Base-Backbone interact. energy: -0.978
local terms energy: -305.655510
where:
bonds (distance) C4'-P energy: -51.964
bonds (distance) P-C4' energy: -54.173
flat angles C4'-P-C4' energy: -61.733
flat angles P-C4'-P energy: -39.370
tors. eta vs tors. theta energy: -98.416
Dist. restrs. and SS energy: 3.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -1070.399839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.399839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.860610 (E_RNA)
where:
Base-Base interactions energy: -781.124
where: short stacking energy: -333.328
Base-Backbone interact. energy: -0.453
local terms energy: -296.283269
where:
bonds (distance) C4'-P energy: -49.614
bonds (distance) P-C4' energy: -56.139
flat angles C4'-P-C4' energy: -63.746
flat angles P-C4'-P energy: -35.674
tors. eta vs tors. theta energy: -91.110
Dist. restrs. and SS energy: 7.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -1065.752884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.752884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.191715 (E_RNA)
where:
Base-Base interactions energy: -786.502
where: short stacking energy: -311.278
Base-Backbone interact. energy: -1.335
local terms energy: -279.354672
where:
bonds (distance) C4'-P energy: -52.246
bonds (distance) P-C4' energy: -33.070
flat angles C4'-P-C4' energy: -55.576
flat angles P-C4'-P energy: -51.761
tors. eta vs tors. theta energy: -86.701
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: 8
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -997.466534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.466534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.812855 (E_RNA)
where:
Base-Base interactions energy: -735.668
where: short stacking energy: -307.554
Base-Backbone interact. energy: 1.479
local terms energy: -269.623045
where:
bonds (distance) C4'-P energy: -43.807
bonds (distance) P-C4' energy: -50.582
flat angles C4'-P-C4' energy: -49.846
flat angles P-C4'-P energy: -43.524
tors. eta vs tors. theta energy: -81.864
Dist. restrs. and SS energy: 6.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1278.503307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.503307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.862012 (E_RNA)
where:
Base-Base interactions energy: -911.841
where: short stacking energy: -377.394
Base-Backbone interact. energy: 1.292
local terms energy: -368.313719
where:
bonds (distance) C4'-P energy: -61.749
bonds (distance) P-C4' energy: -65.591
flat angles C4'-P-C4' energy: -77.116
flat angles P-C4'-P energy: -52.907
tors. eta vs tors. theta energy: -110.951
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: 6
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1224.464910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.464910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.028661 (E_RNA)
where:
Base-Base interactions energy: -888.450
where: short stacking energy: -374.447
Base-Backbone interact. energy: -0.884
local terms energy: -335.694715
where:
bonds (distance) C4'-P energy: -57.643
bonds (distance) P-C4' energy: -56.023
flat angles C4'-P-C4' energy: -68.208
flat angles P-C4'-P energy: -46.331
tors. eta vs tors. theta energy: -107.490
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: 3, replica: 3
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -1230.342891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.342891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.834836 (E_RNA)
where:
Base-Base interactions energy: -889.063
where: short stacking energy: -374.478
Base-Backbone interact. energy: -1.694
local terms energy: -340.077800
where:
bonds (distance) C4'-P energy: -55.902
bonds (distance) P-C4' energy: -56.800
flat angles C4'-P-C4' energy: -76.231
flat angles P-C4'-P energy: -44.103
tors. eta vs tors. theta energy: -107.042
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: 2
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -1210.561369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.561369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.041417 (E_RNA)
where:
Base-Base interactions energy: -862.664
where: short stacking energy: -366.127
Base-Backbone interact. energy: -1.017
local terms energy: -347.359843
where:
bonds (distance) C4'-P energy: -64.788
bonds (distance) P-C4' energy: -63.243
flat angles C4'-P-C4' energy: -67.756
flat angles P-C4'-P energy: -43.855
tors. eta vs tors. theta energy: -107.717
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: 1
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -1121.782295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.782295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.203207 (E_RNA)
where:
Base-Base interactions energy: -813.709
where: short stacking energy: -335.085
Base-Backbone interact. energy: 2.117
local terms energy: -310.611230
where:
bonds (distance) C4'-P energy: -57.299
bonds (distance) P-C4' energy: -56.475
flat angles C4'-P-C4' energy: -68.052
flat angles P-C4'-P energy: -41.045
tors. eta vs tors. theta energy: -87.740
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: 4
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -1138.920553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.920553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.580661 (E_RNA)
where:
Base-Base interactions energy: -834.583
where: short stacking energy: -336.420
Base-Backbone interact. energy: -0.342
local terms energy: -304.655379
where:
bonds (distance) C4'-P energy: -53.784
bonds (distance) P-C4' energy: -54.162
flat angles C4'-P-C4' energy: -65.297
flat angles P-C4'-P energy: -36.162
tors. eta vs tors. theta energy: -95.250
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: 7, replica: 10
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -1095.862701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.862701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.110815 (E_RNA)
where:
Base-Base interactions energy: -804.184
where: short stacking energy: -329.921
Base-Backbone interact. energy: -1.106
local terms energy: -298.821381
where:
bonds (distance) C4'-P energy: -50.803
bonds (distance) P-C4' energy: -53.896
flat angles C4'-P-C4' energy: -50.950
flat angles P-C4'-P energy: -42.846
tors. eta vs tors. theta energy: -100.326
Dist. restrs. and SS energy: 8.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -1105.394520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.394520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.418861 (E_RNA)
where:
Base-Base interactions energy: -802.399
where: short stacking energy: -330.016
Base-Backbone interact. energy: 2.831
local terms energy: -306.850801
where:
bonds (distance) C4'-P energy: -49.050
bonds (distance) P-C4' energy: -56.046
flat angles C4'-P-C4' energy: -59.835
flat angles P-C4'-P energy: -48.544
tors. eta vs tors. theta energy: -93.376
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: 9, replica: 9
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -1025.765978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.765978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.195703 (E_RNA)
where:
Base-Base interactions energy: -748.265
where: short stacking energy: -303.605
Base-Backbone interact. energy: -1.865
local terms energy: -279.065793
where:
bonds (distance) C4'-P energy: -46.039
bonds (distance) P-C4' energy: -40.126
flat angles C4'-P-C4' energy: -62.768
flat angles P-C4'-P energy: -43.631
tors. eta vs tors. theta energy: -86.501
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: 10, replica: 8
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -997.557739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.557739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.702618 (E_RNA)
where:
Base-Base interactions energy: -749.432
where: short stacking energy: -297.703
Base-Backbone interact. energy: -2.253
local terms energy: -249.017571
where:
bonds (distance) C4'-P energy: -43.924
bonds (distance) P-C4' energy: -29.090
flat angles C4'-P-C4' energy: -54.383
flat angles P-C4'-P energy: -37.927
tors. eta vs tors. theta energy: -83.694
Dist. restrs. and SS energy: 3.145 (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: 7
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1288.949139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.949139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.167506 (E_RNA)
where:
Base-Base interactions energy: -929.901
where: short stacking energy: -385.201
Base-Backbone interact. energy: -0.565
local terms energy: -358.701483
where:
bonds (distance) C4'-P energy: -48.530
bonds (distance) P-C4' energy: -63.900
flat angles C4'-P-C4' energy: -79.268
flat angles P-C4'-P energy: -57.894
tors. eta vs tors. theta energy: -109.111
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1226.910844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.910844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.584864 (E_RNA)
where:
Base-Base interactions energy: -883.360
where: short stacking energy: -379.225
Base-Backbone interact. energy: -0.326
local terms energy: -343.898816
where:
bonds (distance) C4'-P energy: -60.451
bonds (distance) P-C4' energy: -57.287
flat angles C4'-P-C4' energy: -68.381
flat angles P-C4'-P energy: -49.756
tors. eta vs tors. theta energy: -108.023
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: 3, replica: 6
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -1215.848013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.848013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.519831 (E_RNA)
where:
Base-Base interactions energy: -875.443
where: short stacking energy: -380.108
Base-Backbone interact. energy: -0.193
local terms energy: -340.884532
where:
bonds (distance) C4'-P energy: -62.318
bonds (distance) P-C4' energy: -52.487
flat angles C4'-P-C4' energy: -69.527
flat angles P-C4'-P energy: -45.660
tors. eta vs tors. theta energy: -110.893
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: 4, replica: 2
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -1193.958837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.958837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.097063 (E_RNA)
where:
Base-Base interactions energy: -868.788
where: short stacking energy: -371.232
Base-Backbone interact. energy: 1.335
local terms energy: -327.644965
where:
bonds (distance) C4'-P energy: -54.915
bonds (distance) P-C4' energy: -56.088
flat angles C4'-P-C4' energy: -73.559
flat angles P-C4'-P energy: -36.897
tors. eta vs tors. theta energy: -106.186
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -1141.790538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.790538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.476593 (E_RNA)
where:
Base-Base interactions energy: -810.726
where: short stacking energy: -329.310
Base-Backbone interact. energy: -0.570
local terms energy: -331.180629
where:
bonds (distance) C4'-P energy: -65.573
bonds (distance) P-C4' energy: -56.726
flat angles C4'-P-C4' energy: -66.622
flat angles P-C4'-P energy: -50.559
tors. eta vs tors. theta energy: -91.701
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: 10
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -1062.106181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.106181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.309499 (E_RNA)
where:
Base-Base interactions energy: -763.338
where: short stacking energy: -328.750
Base-Backbone interact. energy: -0.124
local terms energy: -303.847392
where:
bonds (distance) C4'-P energy: -48.745
bonds (distance) P-C4' energy: -57.039
flat angles C4'-P-C4' energy: -61.527
flat angles P-C4'-P energy: -44.112
tors. eta vs tors. theta energy: -92.425
Dist. restrs. and SS energy: 5.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -1124.447720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.447720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.503280 (E_RNA)
where:
Base-Base interactions energy: -810.666
where: short stacking energy: -335.724
Base-Backbone interact. energy: -1.731
local terms energy: -313.106163
where:
bonds (distance) C4'-P energy: -50.041
bonds (distance) P-C4' energy: -59.355
flat angles C4'-P-C4' energy: -57.702
flat angles P-C4'-P energy: -51.404
tors. eta vs tors. theta energy: -94.604
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -1055.982097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.982097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.736793 (E_RNA)
where:
Base-Base interactions energy: -761.604
where: short stacking energy: -318.740
Base-Backbone interact. energy: 0.431
local terms energy: -297.564078
where:
bonds (distance) C4'-P energy: -54.656
bonds (distance) P-C4' energy: -53.074
flat angles C4'-P-C4' energy: -63.195
flat angles P-C4'-P energy: -41.609
tors. eta vs tors. theta energy: -85.030
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: 9, replica: 5
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -1075.065192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.065192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.465782 (E_RNA)
where:
Base-Base interactions energy: -780.581
where: short stacking energy: -313.851
Base-Backbone interact. energy: 1.947
local terms energy: -297.832263
where:
bonds (distance) C4'-P energy: -50.525
bonds (distance) P-C4' energy: -47.238
flat angles C4'-P-C4' energy: -63.259
flat angles P-C4'-P energy: -43.089
tors. eta vs tors. theta energy: -93.720
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: 10, replica: 8
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -964.492618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.492618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.871953 (E_RNA)
where:
Base-Base interactions energy: -706.522
where: short stacking energy: -293.567
Base-Backbone interact. energy: 1.360
local terms energy: -266.709432
where:
bonds (distance) C4'-P energy: -39.966
bonds (distance) P-C4' energy: -52.803
flat angles C4'-P-C4' energy: -54.717
flat angles P-C4'-P energy: -45.458
tors. eta vs tors. theta energy: -73.766
Dist. restrs. and SS energy: 7.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1273.696642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.696642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.174445 (E_RNA)
where:
Base-Base interactions energy: -920.287
where: short stacking energy: -380.503
Base-Backbone interact. energy: -0.805
local terms energy: -353.082196
where:
bonds (distance) C4'-P energy: -53.589
bonds (distance) P-C4' energy: -60.263
flat angles C4'-P-C4' energy: -73.609
flat angles P-C4'-P energy: -54.868
tors. eta vs tors. theta energy: -110.754
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1244.501160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.501160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.813912 (E_RNA)
where:
Base-Base interactions energy: -901.274
where: short stacking energy: -366.207
Base-Backbone interact. energy: 2.246
local terms energy: -345.785835
where:
bonds (distance) C4'-P energy: -57.696
bonds (distance) P-C4' energy: -61.382
flat angles C4'-P-C4' energy: -69.107
flat angles P-C4'-P energy: -52.401
tors. eta vs tors. theta energy: -105.200
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: 436
Temperature: 1.000000
Total energy: -1209.018530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.018530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.833255 (E_RNA)
where:
Base-Base interactions energy: -867.185
where: short stacking energy: -376.322
Base-Backbone interact. energy: 0.508
local terms energy: -343.156555
where:
bonds (distance) C4'-P energy: -63.123
bonds (distance) P-C4' energy: -55.933
flat angles C4'-P-C4' energy: -70.573
flat angles P-C4'-P energy: -47.135
tors. eta vs tors. theta energy: -106.392
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -1209.386882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.386882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.024582 (E_RNA)
where:
Base-Base interactions energy: -871.572
where: short stacking energy: -363.483
Base-Backbone interact. energy: -0.919
local terms energy: -337.533820
where:
bonds (distance) C4'-P energy: -55.250
bonds (distance) P-C4' energy: -55.605
flat angles C4'-P-C4' energy: -70.048
flat angles P-C4'-P energy: -48.664
tors. eta vs tors. theta energy: -107.967
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: 436
Temperature: 1.100000
Total energy: -1127.065530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.065530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.966275 (E_RNA)
where:
Base-Base interactions energy: -805.491
where: short stacking energy: -324.802
Base-Backbone interact. energy: 0.439
local terms energy: -322.914338
where:
bonds (distance) C4'-P energy: -55.805
bonds (distance) P-C4' energy: -62.217
flat angles C4'-P-C4' energy: -70.259
flat angles P-C4'-P energy: -46.114
tors. eta vs tors. theta energy: -88.520
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: 6, replica: 10
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -1120.324318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.324318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.998314 (E_RNA)
where:
Base-Base interactions energy: -813.450
where: short stacking energy: -336.954
Base-Backbone interact. energy: 4.661
local terms energy: -313.209989
where:
bonds (distance) C4'-P energy: -53.448
bonds (distance) P-C4' energy: -55.402
flat angles C4'-P-C4' energy: -63.365
flat angles P-C4'-P energy: -39.595
tors. eta vs tors. theta energy: -101.401
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -1124.642152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.642152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.361511 (E_RNA)
where:
Base-Base interactions energy: -804.792
where: short stacking energy: -334.437
Base-Backbone interact. energy: -0.090
local terms energy: -320.479225
where:
bonds (distance) C4'-P energy: -51.061
bonds (distance) P-C4' energy: -61.829
flat angles C4'-P-C4' energy: -65.482
flat angles P-C4'-P energy: -41.766
tors. eta vs tors. theta energy: -100.342
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: 436
Temperature: 1.250000
Total energy: -1054.347616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.347616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.929658 (E_RNA)
where:
Base-Base interactions energy: -757.246
where: short stacking energy: -309.905
Base-Backbone interact. energy: -0.878
local terms energy: -306.805329
where:
bonds (distance) C4'-P energy: -57.588
bonds (distance) P-C4' energy: -54.744
flat angles C4'-P-C4' energy: -57.669
flat angles P-C4'-P energy: -47.372
tors. eta vs tors. theta energy: -89.433
Dist. restrs. and SS energy: 10.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -1073.374215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.374215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.570886 (E_RNA)
where:
Base-Base interactions energy: -772.116
where: short stacking energy: -319.432
Base-Backbone interact. energy: 1.424
local terms energy: -303.878869
where:
bonds (distance) C4'-P energy: -52.689
bonds (distance) P-C4' energy: -58.627
flat angles C4'-P-C4' energy: -62.364
flat angles P-C4'-P energy: -38.530
tors. eta vs tors. theta energy: -91.669
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: 10, replica: 8
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -956.597415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.597415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.574801 (E_RNA)
where:
Base-Base interactions energy: -698.361
where: short stacking energy: -304.566
Base-Backbone interact. energy: -1.422
local terms energy: -266.792299
where:
bonds (distance) C4'-P energy: -41.417
bonds (distance) P-C4' energy: -49.622
flat angles C4'-P-C4' energy: -48.159
flat angles P-C4'-P energy: -46.679
tors. eta vs tors. theta energy: -80.914
Dist. restrs. and SS energy: 9.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1275.952443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.952443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.783656 (E_RNA)
where:
Base-Base interactions energy: -913.100
where: short stacking energy: -374.244
Base-Backbone interact. energy: -0.830
local terms energy: -362.854315
where:
bonds (distance) C4'-P energy: -58.555
bonds (distance) P-C4' energy: -61.027
flat angles C4'-P-C4' energy: -77.799
flat angles P-C4'-P energy: -53.676
tors. eta vs tors. theta energy: -111.797
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: 6
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1225.161048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.161048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.488366 (E_RNA)
where:
Base-Base interactions energy: -882.309
where: short stacking energy: -368.884
Base-Backbone interact. energy: -0.089
local terms energy: -343.090344
where:
bonds (distance) C4'-P energy: -55.635
bonds (distance) P-C4' energy: -58.523
flat angles C4'-P-C4' energy: -68.405
flat angles P-C4'-P energy: -44.262
tors. eta vs tors. theta energy: -116.265
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -1194.884935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.884935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.441194 (E_RNA)
where:
Base-Base interactions energy: -846.971
where: short stacking energy: -350.169
Base-Backbone interact. energy: -1.293
local terms energy: -347.176867
where:
bonds (distance) C4'-P energy: -57.898
bonds (distance) P-C4' energy: -61.778
flat angles C4'-P-C4' energy: -78.886
flat angles P-C4'-P energy: -46.493
tors. eta vs tors. theta energy: -102.122
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -1185.363649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.363649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.517427 (E_RNA)
where:
Base-Base interactions energy: -849.339
where: short stacking energy: -367.052
Base-Backbone interact. energy: -0.793
local terms energy: -336.384662
where:
bonds (distance) C4'-P energy: -62.719
bonds (distance) P-C4' energy: -55.963
flat angles C4'-P-C4' energy: -70.990
flat angles P-C4'-P energy: -45.005
tors. eta vs tors. theta energy: -101.709
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: 5, replica: 1
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -1136.204438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.204438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.332174 (E_RNA)
where:
Base-Base interactions energy: -831.787
where: short stacking energy: -338.874
Base-Backbone interact. energy: -2.558
local terms energy: -302.986973
where:
bonds (distance) C4'-P energy: -42.408
bonds (distance) P-C4' energy: -58.140
flat angles C4'-P-C4' energy: -64.832
flat angles P-C4'-P energy: -48.591
tors. eta vs tors. theta energy: -89.016
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -1131.152398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.152398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.778864 (E_RNA)
where:
Base-Base interactions energy: -832.081
where: short stacking energy: -344.541
Base-Backbone interact. energy: -0.292
local terms energy: -299.405969
where:
bonds (distance) C4'-P energy: -42.360
bonds (distance) P-C4' energy: -56.455
flat angles C4'-P-C4' energy: -57.935
flat angles P-C4'-P energy: -37.384
tors. eta vs tors. theta energy: -105.272
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: 7, replica: 10
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -1095.770727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.770727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.352435 (E_RNA)
where:
Base-Base interactions energy: -792.266
where: short stacking energy: -327.135
Base-Backbone interact. energy: 1.000
local terms energy: -306.086358
where:
bonds (distance) C4'-P energy: -49.388
bonds (distance) P-C4' energy: -58.765
flat angles C4'-P-C4' energy: -58.558
flat angles P-C4'-P energy: -40.440
tors. eta vs tors. theta energy: -98.936
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -1065.217608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.217608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.385967 (E_RNA)
where:
Base-Base interactions energy: -787.089
where: short stacking energy: -314.368
Base-Backbone interact. energy: 0.565
local terms energy: -283.862023
where:
bonds (distance) C4'-P energy: -49.303
bonds (distance) P-C4' energy: -52.321
flat angles C4'-P-C4' energy: -60.610
flat angles P-C4'-P energy: -33.294
tors. eta vs tors. theta energy: -88.333
Dist. restrs. and SS energy: 5.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -1004.480189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.480189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.462981 (E_RNA)
where:
Base-Base interactions energy: -717.687
where: short stacking energy: -298.320
Base-Backbone interact. energy: 2.911
local terms energy: -294.687454
where:
bonds (distance) C4'-P energy: -50.468
bonds (distance) P-C4' energy: -66.367
flat angles C4'-P-C4' energy: -52.731
flat angles P-C4'-P energy: -40.080
tors. eta vs tors. theta energy: -85.043
Dist. restrs. and SS energy: 4.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -962.591227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.591227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.808998 (E_RNA)
where:
Base-Base interactions energy: -698.544
where: short stacking energy: -304.705
Base-Backbone interact. energy: 0.474
local terms energy: -276.738983
where:
bonds (distance) C4'-P energy: -35.727
bonds (distance) P-C4' energy: -56.890
flat angles C4'-P-C4' energy: -71.791
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -92.758
Dist. restrs. and SS energy: 12.218 (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: 7
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1272.023917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.023917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.733495 (E_RNA)
where:
Base-Base interactions energy: -921.879
where: short stacking energy: -383.247
Base-Backbone interact. energy: -0.953
local terms energy: -349.901188
where:
bonds (distance) C4'-P energy: -56.061
bonds (distance) P-C4' energy: -61.650
flat angles C4'-P-C4' energy: -73.357
flat angles P-C4'-P energy: -49.591
tors. eta vs tors. theta energy: -109.243
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: 2, replica: 6
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1242.799284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.799284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.747253 (E_RNA)
where:
Base-Base interactions energy: -888.394
where: short stacking energy: -382.299
Base-Backbone interact. energy: -0.497
local terms energy: -354.856157
where:
bonds (distance) C4'-P energy: -61.665
bonds (distance) P-C4' energy: -62.485
flat angles C4'-P-C4' energy: -70.586
flat angles P-C4'-P energy: -50.889
tors. eta vs tors. theta energy: -109.231
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: 3, replica: 3
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -1225.703990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.703990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.679500 (E_RNA)
where:
Base-Base interactions energy: -885.301
where: short stacking energy: -364.424
Base-Backbone interact. energy: -0.880
local terms energy: -340.498310
where:
bonds (distance) C4'-P energy: -61.438
bonds (distance) P-C4' energy: -54.411
flat angles C4'-P-C4' energy: -71.607
flat angles P-C4'-P energy: -47.781
tors. eta vs tors. theta energy: -105.262
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: 2
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -1207.711297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.711297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.984003 (E_RNA)
where:
Base-Base interactions energy: -853.952
where: short stacking energy: -363.756
Base-Backbone interact. energy: 0.419
local terms energy: -355.450941
where:
bonds (distance) C4'-P energy: -61.934
bonds (distance) P-C4' energy: -64.789
flat angles C4'-P-C4' energy: -74.960
flat angles P-C4'-P energy: -47.361
tors. eta vs tors. theta energy: -106.407
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -1124.638210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.638210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.355497 (E_RNA)
where:
Base-Base interactions energy: -820.482
where: short stacking energy: -326.995
Base-Backbone interact. energy: -1.118
local terms energy: -303.754775
where:
bonds (distance) C4'-P energy: -44.240
bonds (distance) P-C4' energy: -58.375
flat angles C4'-P-C4' energy: -73.594
flat angles P-C4'-P energy: -33.170
tors. eta vs tors. theta energy: -94.376
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: 6, replica: 4
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -1147.640699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.640699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.456200 (E_RNA)
where:
Base-Base interactions energy: -834.774
where: short stacking energy: -348.704
Base-Backbone interact. energy: -0.520
local terms energy: -313.161633
where:
bonds (distance) C4'-P energy: -39.904
bonds (distance) P-C4' energy: -47.687
flat angles C4'-P-C4' energy: -69.925
flat angles P-C4'-P energy: -53.386
tors. eta vs tors. theta energy: -102.260
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: 10
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -1085.259876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.259876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.840240 (E_RNA)
where:
Base-Base interactions energy: -805.741
where: short stacking energy: -323.665
Base-Backbone interact. energy: -1.015
local terms energy: -280.084911
where:
bonds (distance) C4'-P energy: -44.811
bonds (distance) P-C4' energy: -48.334
flat angles C4'-P-C4' energy: -56.354
flat angles P-C4'-P energy: -40.281
tors. eta vs tors. theta energy: -90.305
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -1043.242705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.242705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.904794 (E_RNA)
where:
Base-Base interactions energy: -745.738
where: short stacking energy: -298.984
Base-Backbone interact. energy: 2.492
local terms energy: -301.658854
where:
bonds (distance) C4'-P energy: -56.582
bonds (distance) P-C4' energy: -53.887
flat angles C4'-P-C4' energy: -66.729
flat angles P-C4'-P energy: -41.654
tors. eta vs tors. theta energy: -82.806
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -1037.909532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.909532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.527622 (E_RNA)
where:
Base-Base interactions energy: -767.795
where: short stacking energy: -317.468
Base-Backbone interact. energy: 0.861
local terms energy: -281.594168
where:
bonds (distance) C4'-P energy: -52.253
bonds (distance) P-C4' energy: -37.696
flat angles C4'-P-C4' energy: -63.618
flat angles P-C4'-P energy: -40.787
tors. eta vs tors. theta energy: -87.240
Dist. restrs. and SS energy: 10.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -975.235320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.235320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.465528 (E_RNA)
where:
Base-Base interactions energy: -703.838
where: short stacking energy: -299.971
Base-Backbone interact. energy: -1.120
local terms energy: -277.507999
where:
bonds (distance) C4'-P energy: -51.528
bonds (distance) P-C4' energy: -44.476
flat angles C4'-P-C4' energy: -58.855
flat angles P-C4'-P energy: -36.984
tors. eta vs tors. theta energy: -85.665
Dist. restrs. and SS energy: 7.230 (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: 7
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1262.356261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.356261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.148427 (E_RNA)
where:
Base-Base interactions energy: -917.617
where: short stacking energy: -362.216
Base-Backbone interact. energy: -1.298
local terms energy: -344.233469
where:
bonds (distance) C4'-P energy: -61.725
bonds (distance) P-C4' energy: -70.748
flat angles C4'-P-C4' energy: -68.218
flat angles P-C4'-P energy: -44.298
tors. eta vs tors. theta energy: -99.244
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: 2, replica: 6
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -1213.061710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.061710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.704064 (E_RNA)
where:
Base-Base interactions energy: -869.217
where: short stacking energy: -365.992
Base-Backbone interact. energy: -0.329
local terms energy: -344.157328
where:
bonds (distance) C4'-P energy: -51.436
bonds (distance) P-C4' energy: -62.930
flat angles C4'-P-C4' energy: -74.287
flat angles P-C4'-P energy: -48.964
tors. eta vs tors. theta energy: -106.540
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: 3
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -1186.241884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.241884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.010064 (E_RNA)
where:
Base-Base interactions energy: -849.887
where: short stacking energy: -361.982
Base-Backbone interact. energy: -0.679
local terms energy: -336.443674
where:
bonds (distance) C4'-P energy: -52.677
bonds (distance) P-C4' energy: -60.682
flat angles C4'-P-C4' energy: -72.218
flat angles P-C4'-P energy: -45.512
tors. eta vs tors. theta energy: -105.355
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: 2
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -1199.290852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.290852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.754911 (E_RNA)
where:
Base-Base interactions energy: -872.779
where: short stacking energy: -368.530
Base-Backbone interact. energy: -1.141
local terms energy: -325.834983
where:
bonds (distance) C4'-P energy: -55.864
bonds (distance) P-C4' energy: -40.369
flat angles C4'-P-C4' energy: -72.442
flat angles P-C4'-P energy: -49.478
tors. eta vs tors. theta energy: -107.683
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: 1
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -1125.563766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.563766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.279924 (E_RNA)
where:
Base-Base interactions energy: -818.685
where: short stacking energy: -336.077
Base-Backbone interact. energy: -2.368
local terms energy: -305.227396
where:
bonds (distance) C4'-P energy: -48.713
bonds (distance) P-C4' energy: -54.544
flat angles C4'-P-C4' energy: -68.181
flat angles P-C4'-P energy: -40.078
tors. eta vs tors. theta energy: -93.712
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: 6, replica: 4
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -1140.343721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.343721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.778904 (E_RNA)
where:
Base-Base interactions energy: -821.486
where: short stacking energy: -353.892
Base-Backbone interact. energy: 0.914
local terms energy: -321.206935
where:
bonds (distance) C4'-P energy: -46.013
bonds (distance) P-C4' energy: -61.349
flat angles C4'-P-C4' energy: -66.526
flat angles P-C4'-P energy: -46.993
tors. eta vs tors. theta energy: -100.326
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: 7, replica: 10
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -1080.341105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.341105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.609102 (E_RNA)
where:
Base-Base interactions energy: -793.053
where: short stacking energy: -331.528
Base-Backbone interact. energy: 1.685
local terms energy: -291.241346
where:
bonds (distance) C4'-P energy: -44.807
bonds (distance) P-C4' energy: -49.169
flat angles C4'-P-C4' energy: -62.937
flat angles P-C4'-P energy: -45.653
tors. eta vs tors. theta energy: -88.676
Dist. restrs. and SS energy: 2.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -1061.418377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.418377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.661610 (E_RNA)
where:
Base-Base interactions energy: -759.648
where: short stacking energy: -317.724
Base-Backbone interact. energy: -2.487
local terms energy: -300.526261
where:
bonds (distance) C4'-P energy: -62.023
bonds (distance) P-C4' energy: -51.171
flat angles C4'-P-C4' energy: -57.875
flat angles P-C4'-P energy: -38.025
tors. eta vs tors. theta energy: -91.433
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -1061.046261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.046261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.865479 (E_RNA)
where:
Base-Base interactions energy: -780.973
where: short stacking energy: -321.695
Base-Backbone interact. energy: 2.000
local terms energy: -283.892032
where:
bonds (distance) C4'-P energy: -33.570
bonds (distance) P-C4' energy: -55.757
flat angles C4'-P-C4' energy: -62.410
flat angles P-C4'-P energy: -45.024
tors. eta vs tors. theta energy: -87.131
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -979.064186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.064186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.016545 (E_RNA)
where:
Base-Base interactions energy: -709.107
where: short stacking energy: -302.719
Base-Backbone interact. energy: -1.182
local terms energy: -279.727688
where:
bonds (distance) C4'-P energy: -62.282
bonds (distance) P-C4' energy: -48.271
flat angles C4'-P-C4' energy: -50.810
flat angles P-C4'-P energy: -40.455
tors. eta vs tors. theta energy: -77.908
Dist. restrs. and SS energy: 10.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1273.943891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.943891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.440207 (E_RNA)
where:
Base-Base interactions energy: -929.719
where: short stacking energy: -374.173
Base-Backbone interact. energy: -1.755
local terms energy: -342.966039
where:
bonds (distance) C4'-P energy: -58.902
bonds (distance) P-C4' energy: -65.227
flat angles C4'-P-C4' energy: -66.051
flat angles P-C4'-P energy: -50.564
tors. eta vs tors. theta energy: -102.222
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1218.300228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.300228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.754616 (E_RNA)
where:
Base-Base interactions energy: -874.873
where: short stacking energy: -378.628
Base-Backbone interact. energy: -1.118
local terms energy: -344.763765
where:
bonds (distance) C4'-P energy: -57.690
bonds (distance) P-C4' energy: -55.528
flat angles C4'-P-C4' energy: -67.082
flat angles P-C4'-P energy: -53.422
tors. eta vs tors. theta energy: -111.042
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -1223.379858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.379858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.147923 (E_RNA)
where:
Base-Base interactions energy: -876.496
where: short stacking energy: -377.430
Base-Backbone interact. energy: -0.205
local terms energy: -347.446961
where:
bonds (distance) C4'-P energy: -65.799
bonds (distance) P-C4' energy: -56.605
flat angles C4'-P-C4' energy: -67.335
flat angles P-C4'-P energy: -46.863
tors. eta vs tors. theta energy: -110.846
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: 3
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -1188.374352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.374352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.889179 (E_RNA)
where:
Base-Base interactions energy: -859.705
where: short stacking energy: -367.513
Base-Backbone interact. energy: -0.238
local terms energy: -328.945652
where:
bonds (distance) C4'-P energy: -51.512
bonds (distance) P-C4' energy: -53.371
flat angles C4'-P-C4' energy: -71.895
flat angles P-C4'-P energy: -48.268
tors. eta vs tors. theta energy: -103.899
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: 4
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -1166.139834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.139834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.070274 (E_RNA)
where:
Base-Base interactions energy: -845.699
where: short stacking energy: -347.385
Base-Backbone interact. energy: -0.965
local terms energy: -320.406278
where:
bonds (distance) C4'-P energy: -43.845
bonds (distance) P-C4' energy: -55.741
flat angles C4'-P-C4' energy: -65.935
flat angles P-C4'-P energy: -52.037
tors. eta vs tors. theta energy: -102.849
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -1141.960404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.960404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.931468 (E_RNA)
where:
Base-Base interactions energy: -820.013
where: short stacking energy: -343.436
Base-Backbone interact. energy: -0.339
local terms energy: -322.579579
where:
bonds (distance) C4'-P energy: -58.502
bonds (distance) P-C4' energy: -47.666
flat angles C4'-P-C4' energy: -73.081
flat angles P-C4'-P energy: -41.284
tors. eta vs tors. theta energy: -102.047
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -1083.379029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.379029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.202571 (E_RNA)
where:
Base-Base interactions energy: -777.771
where: short stacking energy: -316.333
Base-Backbone interact. energy: -0.036
local terms energy: -307.395063
where:
bonds (distance) C4'-P energy: -51.945
bonds (distance) P-C4' energy: -58.506
flat angles C4'-P-C4' energy: -60.552
flat angles P-C4'-P energy: -44.089
tors. eta vs tors. theta energy: -92.304
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -1077.898944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.898944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.436288 (E_RNA)
where:
Base-Base interactions energy: -787.761
where: short stacking energy: -330.392
Base-Backbone interact. energy: 2.144
local terms energy: -293.819263
where:
bonds (distance) C4'-P energy: -48.658
bonds (distance) P-C4' energy: -48.643
flat angles C4'-P-C4' energy: -65.260
flat angles P-C4'-P energy: -35.379
tors. eta vs tors. theta energy: -95.879
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: 9, replica: 5
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -1054.995097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.995097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.926385 (E_RNA)
where:
Base-Base interactions energy: -774.949
where: short stacking energy: -315.906
Base-Backbone interact. energy: 2.159
local terms energy: -283.136796
where:
bonds (distance) C4'-P energy: -48.582
bonds (distance) P-C4' energy: -42.534
flat angles C4'-P-C4' energy: -56.799
flat angles P-C4'-P energy: -43.283
tors. eta vs tors. theta energy: -91.939
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: 8
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -946.159853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.159853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.365820 (E_RNA)
where:
Base-Base interactions energy: -685.872
where: short stacking energy: -298.291
Base-Backbone interact. energy: -1.235
local terms energy: -268.258243
where:
bonds (distance) C4'-P energy: -49.422
bonds (distance) P-C4' energy: -47.039
flat angles C4'-P-C4' energy: -49.836
flat angles P-C4'-P energy: -43.036
tors. eta vs tors. theta energy: -78.925
Dist. restrs. and SS energy: 9.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1267.884757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.884757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.806984 (E_RNA)
where:
Base-Base interactions energy: -914.593
where: short stacking energy: -369.903
Base-Backbone interact. energy: -1.271
local terms energy: -352.943374
where:
bonds (distance) C4'-P energy: -70.432
bonds (distance) P-C4' energy: -65.132
flat angles C4'-P-C4' energy: -68.920
flat angles P-C4'-P energy: -43.070
tors. eta vs tors. theta energy: -105.390
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: 2, replica: 6
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -1235.227251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.227251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.939485 (E_RNA)
where:
Base-Base interactions energy: -875.558
where: short stacking energy: -376.997
Base-Backbone interact. energy: -0.354
local terms energy: -360.027689
where:
bonds (distance) C4'-P energy: -59.094
bonds (distance) P-C4' energy: -58.812
flat angles C4'-P-C4' energy: -75.089
flat angles P-C4'-P energy: -58.044
tors. eta vs tors. theta energy: -108.989
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: 3, replica: 2
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -1204.265201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.265201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.751531 (E_RNA)
where:
Base-Base interactions energy: -866.589
where: short stacking energy: -366.320
Base-Backbone interact. energy: -1.321
local terms energy: -336.841433
where:
bonds (distance) C4'-P energy: -57.883
bonds (distance) P-C4' energy: -55.683
flat angles C4'-P-C4' energy: -68.209
flat angles P-C4'-P energy: -46.625
tors. eta vs tors. theta energy: -108.441
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: 4, replica: 3
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -1189.325523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.325523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.073272 (E_RNA)
where:
Base-Base interactions energy: -870.980
where: short stacking energy: -382.811
Base-Backbone interact. energy: 0.338
local terms energy: -319.431441
where:
bonds (distance) C4'-P energy: -46.191
bonds (distance) P-C4' energy: -53.107
flat angles C4'-P-C4' energy: -66.611
flat angles P-C4'-P energy: -46.520
tors. eta vs tors. theta energy: -107.003
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -1190.002369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.002369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.980466 (E_RNA)
where:
Base-Base interactions energy: -852.937
where: short stacking energy: -366.035
Base-Backbone interact. energy: -0.268
local terms energy: -337.775578
where:
bonds (distance) C4'-P energy: -45.333
bonds (distance) P-C4' energy: -61.511
flat angles C4'-P-C4' energy: -74.269
flat angles P-C4'-P energy: -47.550
tors. eta vs tors. theta energy: -109.112
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -1114.476121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.476121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.670117 (E_RNA)
where:
Base-Base interactions energy: -833.096
where: short stacking energy: -334.170
Base-Backbone interact. energy: -0.304
local terms energy: -282.269982
where:
bonds (distance) C4'-P energy: -42.137
bonds (distance) P-C4' energy: -49.564
flat angles C4'-P-C4' energy: -57.473
flat angles P-C4'-P energy: -45.322
tors. eta vs tors. theta energy: -87.773
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: 7, replica: 10
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -1068.808098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.808098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.646921 (E_RNA)
where:
Base-Base interactions energy: -774.877
where: short stacking energy: -320.645
Base-Backbone interact. energy: -0.601
local terms energy: -296.168412
where:
bonds (distance) C4'-P energy: -48.917
bonds (distance) P-C4' energy: -50.903
flat angles C4'-P-C4' energy: -63.923
flat angles P-C4'-P energy: -39.382
tors. eta vs tors. theta energy: -93.044
Dist. restrs. and SS energy: 2.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -1062.354797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.354797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.012002 (E_RNA)
where:
Base-Base interactions energy: -774.819
where: short stacking energy: -317.200
Base-Backbone interact. energy: 2.036
local terms energy: -290.229038
where:
bonds (distance) C4'-P energy: -55.677
bonds (distance) P-C4' energy: -48.761
flat angles C4'-P-C4' energy: -58.567
flat angles P-C4'-P energy: -42.932
tors. eta vs tors. theta energy: -84.292
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: 9
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -1064.936220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.936220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.815390 (E_RNA)
where:
Base-Base interactions energy: -762.801
where: short stacking energy: -310.970
Base-Backbone interact. energy: 0.161
local terms energy: -304.175920
where:
bonds (distance) C4'-P energy: -49.219
bonds (distance) P-C4' energy: -54.845
flat angles C4'-P-C4' energy: -64.181
flat angles P-C4'-P energy: -40.818
tors. eta vs tors. theta energy: -95.113
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -990.547938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.547938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.314363 (E_RNA)
where:
Base-Base interactions energy: -705.480
where: short stacking energy: -290.885
Base-Backbone interact. energy: -1.618
local terms energy: -291.216263
where:
bonds (distance) C4'-P energy: -43.761
bonds (distance) P-C4' energy: -59.521
flat angles C4'-P-C4' energy: -60.701
flat angles P-C4'-P energy: -43.542
tors. eta vs tors. theta energy: -83.692
Dist. restrs. and SS energy: 7.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1265.602635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.602635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.526957 (E_RNA)
where:
Base-Base interactions energy: -894.598
where: short stacking energy: -369.961
Base-Backbone interact. energy: -1.116
local terms energy: -370.812913
where:
bonds (distance) C4'-P energy: -62.160
bonds (distance) P-C4' energy: -66.832
flat angles C4'-P-C4' energy: -76.778
flat angles P-C4'-P energy: -56.721
tors. eta vs tors. theta energy: -108.321
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: 2, replica: 6
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1229.500239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.500239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.255187 (E_RNA)
where:
Base-Base interactions energy: -882.469
where: short stacking energy: -375.652
Base-Backbone interact. energy: -0.027
local terms energy: -347.759116
where:
bonds (distance) C4'-P energy: -59.138
bonds (distance) P-C4' energy: -50.053
flat angles C4'-P-C4' energy: -72.876
flat angles P-C4'-P energy: -54.763
tors. eta vs tors. theta energy: -110.928
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: 3
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -1210.714302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.714302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.561896 (E_RNA)
where:
Base-Base interactions energy: -874.124
where: short stacking energy: -369.415
Base-Backbone interact. energy: -0.060
local terms energy: -337.378305
where:
bonds (distance) C4'-P energy: -59.570
bonds (distance) P-C4' energy: -56.652
flat angles C4'-P-C4' energy: -69.120
flat angles P-C4'-P energy: -44.611
tors. eta vs tors. theta energy: -107.425
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -1198.188635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.188635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.907926 (E_RNA)
where:
Base-Base interactions energy: -851.793
where: short stacking energy: -365.914
Base-Backbone interact. energy: -0.717
local terms energy: -346.398282
where:
bonds (distance) C4'-P energy: -61.779
bonds (distance) P-C4' energy: -60.752
flat angles C4'-P-C4' energy: -70.920
flat angles P-C4'-P energy: -46.423
tors. eta vs tors. theta energy: -106.524
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: 442
Temperature: 1.100000
Total energy: -1173.272607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.272607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.103348 (E_RNA)
where:
Base-Base interactions energy: -847.031
where: short stacking energy: -360.053
Base-Backbone interact. energy: -1.608
local terms energy: -325.464576
where:
bonds (distance) C4'-P energy: -55.342
bonds (distance) P-C4' energy: -58.291
flat angles C4'-P-C4' energy: -62.433
flat angles P-C4'-P energy: -43.789
tors. eta vs tors. theta energy: -105.609
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: 6, replica: 1
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -1120.676329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.676329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.983646 (E_RNA)
where:
Base-Base interactions energy: -802.141
where: short stacking energy: -318.041
Base-Backbone interact. energy: -0.582
local terms energy: -318.261461
where:
bonds (distance) C4'-P energy: -53.434
bonds (distance) P-C4' energy: -60.065
flat angles C4'-P-C4' energy: -59.958
flat angles P-C4'-P energy: -49.855
tors. eta vs tors. theta energy: -94.950
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: 7, replica: 5
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -1084.270687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.270687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.326564 (E_RNA)
where:
Base-Base interactions energy: -785.900
where: short stacking energy: -324.511
Base-Backbone interact. energy: 0.462
local terms energy: -299.888852
where:
bonds (distance) C4'-P energy: -55.449
bonds (distance) P-C4' energy: -44.034
flat angles C4'-P-C4' energy: -64.526
flat angles P-C4'-P energy: -46.895
tors. eta vs tors. theta energy: -88.985
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -1067.796393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.796393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.265822 (E_RNA)
where:
Base-Base interactions energy: -783.212
where: short stacking energy: -307.590
Base-Backbone interact. energy: 1.851
local terms energy: -286.905767
where:
bonds (distance) C4'-P energy: -56.439
bonds (distance) P-C4' energy: -49.954
flat angles C4'-P-C4' energy: -62.158
flat angles P-C4'-P energy: -34.180
tors. eta vs tors. theta energy: -84.175
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: 9
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -1065.419199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.419199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.368720 (E_RNA)
where:
Base-Base interactions energy: -775.065
where: short stacking energy: -305.629
Base-Backbone interact. energy: -0.614
local terms energy: -290.690175
where:
bonds (distance) C4'-P energy: -47.752
bonds (distance) P-C4' energy: -54.696
flat angles C4'-P-C4' energy: -55.136
flat angles P-C4'-P energy: -39.746
tors. eta vs tors. theta energy: -93.360
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: 8
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -946.038103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.038103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.295929 (E_RNA)
where:
Base-Base interactions energy: -665.008
where: short stacking energy: -269.812
Base-Backbone interact. energy: 0.862
local terms energy: -290.150046
where:
bonds (distance) C4'-P energy: -51.093
bonds (distance) P-C4' energy: -49.750
flat angles C4'-P-C4' energy: -59.280
flat angles P-C4'-P energy: -46.392
tors. eta vs tors. theta energy: -83.635
Dist. restrs. and SS energy: 8.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1279.664068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.664068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.799111 (E_RNA)
where:
Base-Base interactions energy: -918.192
where: short stacking energy: -383.514
Base-Backbone interact. energy: -0.374
local terms energy: -361.233130
where:
bonds (distance) C4'-P energy: -59.691
bonds (distance) P-C4' energy: -66.247
flat angles C4'-P-C4' energy: -73.462
flat angles P-C4'-P energy: -52.437
tors. eta vs tors. theta energy: -109.396
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: 6
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1242.273456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.273456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.718957 (E_RNA)
where:
Base-Base interactions energy: -899.885
where: short stacking energy: -384.471
Base-Backbone interact. energy: -0.204
local terms energy: -342.630233
where:
bonds (distance) C4'-P energy: -58.284
bonds (distance) P-C4' energy: -53.860
flat angles C4'-P-C4' energy: -71.274
flat angles P-C4'-P energy: -48.893
tors. eta vs tors. theta energy: -110.320
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -1209.660799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.660799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.597884 (E_RNA)
where:
Base-Base interactions energy: -845.775
where: short stacking energy: -363.454
Base-Backbone interact. energy: -0.640
local terms energy: -364.182540
where:
bonds (distance) C4'-P energy: -65.215
bonds (distance) P-C4' energy: -71.295
flat angles C4'-P-C4' energy: -69.792
flat angles P-C4'-P energy: -50.763
tors. eta vs tors. theta energy: -107.118
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: 4
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -1188.402271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.402271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.426607 (E_RNA)
where:
Base-Base interactions energy: -862.150
where: short stacking energy: -364.814
Base-Backbone interact. energy: -1.092
local terms energy: -326.185269
where:
bonds (distance) C4'-P energy: -56.300
bonds (distance) P-C4' energy: -52.392
flat angles C4'-P-C4' energy: -67.608
flat angles P-C4'-P energy: -45.661
tors. eta vs tors. theta energy: -104.225
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: 5, replica: 2
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -1173.587793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.587793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.164432 (E_RNA)
where:
Base-Base interactions energy: -846.713
where: short stacking energy: -352.660
Base-Backbone interact. energy: -1.338
local terms energy: -326.113317
where:
bonds (distance) C4'-P energy: -57.162
bonds (distance) P-C4' energy: -49.246
flat angles C4'-P-C4' energy: -71.170
flat angles P-C4'-P energy: -46.185
tors. eta vs tors. theta energy: -102.350
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: 6, replica: 1
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -1088.142979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.142979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.560701 (E_RNA)
where:
Base-Base interactions energy: -781.986
where: short stacking energy: -323.281
Base-Backbone interact. energy: -0.025
local terms energy: -307.550387
where:
bonds (distance) C4'-P energy: -60.511
bonds (distance) P-C4' energy: -58.241
flat angles C4'-P-C4' energy: -63.441
flat angles P-C4'-P energy: -41.249
tors. eta vs tors. theta energy: -84.109
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -1098.857875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.857875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.651998 (E_RNA)
where:
Base-Base interactions energy: -801.431
where: short stacking energy: -336.278
Base-Backbone interact. energy: 1.020
local terms energy: -299.240662
where:
bonds (distance) C4'-P energy: -46.253
bonds (distance) P-C4' energy: -52.015
flat angles C4'-P-C4' energy: -62.728
flat angles P-C4'-P energy: -40.167
tors. eta vs tors. theta energy: -98.078
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -1047.630344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.630344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.263399 (E_RNA)
where:
Base-Base interactions energy: -759.417
where: short stacking energy: -298.343
Base-Backbone interact. energy: 1.194
local terms energy: -291.040624
where:
bonds (distance) C4'-P energy: -60.202
bonds (distance) P-C4' energy: -42.598
flat angles C4'-P-C4' energy: -69.205
flat angles P-C4'-P energy: -39.901
tors. eta vs tors. theta energy: -79.134
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -1026.406095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.406095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.326455 (E_RNA)
where:
Base-Base interactions energy: -740.736
where: short stacking energy: -319.356
Base-Backbone interact. energy: 3.984
local terms energy: -292.574181
where:
bonds (distance) C4'-P energy: -53.707
bonds (distance) P-C4' energy: -56.524
flat angles C4'-P-C4' energy: -62.370
flat angles P-C4'-P energy: -34.175
tors. eta vs tors. theta energy: -85.798
Dist. restrs. and SS energy: 2.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -976.569345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.569345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.901478 (E_RNA)
where:
Base-Base interactions energy: -716.696
where: short stacking energy: -289.254
Base-Backbone interact. energy: -1.100
local terms energy: -266.105730
where:
bonds (distance) C4'-P energy: -40.933
bonds (distance) P-C4' energy: -45.927
flat angles C4'-P-C4' energy: -61.425
flat angles P-C4'-P energy: -37.166
tors. eta vs tors. theta energy: -80.655
Dist. restrs. and SS energy: 7.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1279.823622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.823622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.352966 (E_RNA)
where:
Base-Base interactions energy: -913.244
where: short stacking energy: -383.445
Base-Backbone interact. energy: 0.613
local terms energy: -367.721425
where:
bonds (distance) C4'-P energy: -62.043
bonds (distance) P-C4' energy: -62.803
flat angles C4'-P-C4' energy: -80.317
flat angles P-C4'-P energy: -54.016
tors. eta vs tors. theta energy: -108.542
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -1253.926121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.926121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.384134 (E_RNA)
where:
Base-Base interactions energy: -893.807
where: short stacking energy: -372.234
Base-Backbone interact. energy: -0.525
local terms energy: -360.051739
where:
bonds (distance) C4'-P energy: -65.504
bonds (distance) P-C4' energy: -55.166
flat angles C4'-P-C4' energy: -69.729
flat angles P-C4'-P energy: -55.613
tors. eta vs tors. theta energy: -114.040
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -1202.836505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.836505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.268130 (E_RNA)
where:
Base-Base interactions energy: -859.024
where: short stacking energy: -371.274
Base-Backbone interact. energy: -1.487
local terms energy: -343.756528
where:
bonds (distance) C4'-P energy: -57.744
bonds (distance) P-C4' energy: -52.897
flat angles C4'-P-C4' energy: -75.099
flat angles P-C4'-P energy: -48.415
tors. eta vs tors. theta energy: -109.601
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -1201.910930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.910930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.974514 (E_RNA)
where:
Base-Base interactions energy: -872.546
where: short stacking energy: -364.489
Base-Backbone interact. energy: 0.166
local terms energy: -330.595061
where:
bonds (distance) C4'-P energy: -59.599
bonds (distance) P-C4' energy: -56.147
flat angles C4'-P-C4' energy: -67.255
flat angles P-C4'-P energy: -48.291
tors. eta vs tors. theta energy: -99.303
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: 1
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -1127.279686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.279686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.844858 (E_RNA)
where:
Base-Base interactions energy: -819.169
where: short stacking energy: -337.750
Base-Backbone interact. energy: 0.125
local terms energy: -308.800377
where:
bonds (distance) C4'-P energy: -42.619
bonds (distance) P-C4' energy: -53.009
flat angles C4'-P-C4' energy: -71.761
flat angles P-C4'-P energy: -49.633
tors. eta vs tors. theta energy: -91.778
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -1133.795254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.795254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.780691 (E_RNA)
where:
Base-Base interactions energy: -823.607
where: short stacking energy: -338.938
Base-Backbone interact. energy: -0.543
local terms energy: -310.630790
where:
bonds (distance) C4'-P energy: -55.372
bonds (distance) P-C4' energy: -40.024
flat angles C4'-P-C4' energy: -69.340
flat angles P-C4'-P energy: -37.503
tors. eta vs tors. theta energy: -108.392
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: 7, replica: 9
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -1082.838237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.838237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.511306 (E_RNA)
where:
Base-Base interactions energy: -794.278
where: short stacking energy: -330.105
Base-Backbone interact. energy: 2.251
local terms energy: -292.484990
where:
bonds (distance) C4'-P energy: -48.520
bonds (distance) P-C4' energy: -45.328
flat angles C4'-P-C4' energy: -67.328
flat angles P-C4'-P energy: -38.524
tors. eta vs tors. theta energy: -92.785
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: 8, replica: 5
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -1070.720981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.720981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.545713 (E_RNA)
where:
Base-Base interactions energy: -782.909
where: short stacking energy: -325.794
Base-Backbone interact. energy: 2.642
local terms energy: -296.278968
where:
bonds (distance) C4'-P energy: -49.819
bonds (distance) P-C4' energy: -35.407
flat angles C4'-P-C4' energy: -68.224
flat angles P-C4'-P energy: -47.271
tors. eta vs tors. theta energy: -95.557
Dist. restrs. and SS energy: 5.825 (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: 444
Temperature: 1.300000
Total energy: -1027.758382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.758382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.089398 (E_RNA)
where:
Base-Base interactions energy: -755.642
where: short stacking energy: -327.712
Base-Backbone interact. energy: 2.338
local terms energy: -277.785463
where:
bonds (distance) C4'-P energy: -36.683
bonds (distance) P-C4' energy: -52.525
flat angles C4'-P-C4' energy: -51.172
flat angles P-C4'-P energy: -44.160
tors. eta vs tors. theta energy: -93.245
Dist. restrs. and SS energy: 3.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -1023.623585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.623585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.332461 (E_RNA)
where:
Base-Base interactions energy: -743.837
where: short stacking energy: -288.897
Base-Backbone interact. energy: -0.653
local terms energy: -280.842833
where:
bonds (distance) C4'-P energy: -50.681
bonds (distance) P-C4' energy: -50.621
flat angles C4'-P-C4' energy: -54.706
flat angles P-C4'-P energy: -32.837
tors. eta vs tors. theta energy: -91.998
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: 445
Temperature: 0.900000
Total energy: -1296.215753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.215753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.809033 (E_RNA)
where:
Base-Base interactions energy: -927.035
where: short stacking energy: -384.956
Base-Backbone interact. energy: -0.148
local terms energy: -369.625791
where:
bonds (distance) C4'-P energy: -57.102
bonds (distance) P-C4' energy: -64.695
flat angles C4'-P-C4' energy: -81.715
flat angles P-C4'-P energy: -54.227
tors. eta vs tors. theta energy: -111.886
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: 3
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -1224.746564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.746564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.340619 (E_RNA)
where:
Base-Base interactions energy: -879.909
where: short stacking energy: -373.209
Base-Backbone interact. energy: -0.753
local terms energy: -344.679282
where:
bonds (distance) C4'-P energy: -54.345
bonds (distance) P-C4' energy: -66.917
flat angles C4'-P-C4' energy: -63.872
flat angles P-C4'-P energy: -47.066
tors. eta vs tors. theta energy: -112.479
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: 6
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -1210.200472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.200472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.851300 (E_RNA)
where:
Base-Base interactions energy: -870.830
where: short stacking energy: -378.659
Base-Backbone interact. energy: -0.956
local terms energy: -339.064723
where:
bonds (distance) C4'-P energy: -61.983
bonds (distance) P-C4' energy: -53.540
flat angles C4'-P-C4' energy: -65.810
flat angles P-C4'-P energy: -49.692
tors. eta vs tors. theta energy: -108.039
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -1196.124391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.124391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.130313 (E_RNA)
where:
Base-Base interactions energy: -862.299
where: short stacking energy: -372.752
Base-Backbone interact. energy: -0.950
local terms energy: -333.881827
where:
bonds (distance) C4'-P energy: -55.718
bonds (distance) P-C4' energy: -56.258
flat angles C4'-P-C4' energy: -67.754
flat angles P-C4'-P energy: -46.975
tors. eta vs tors. theta energy: -107.178
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: 445
Temperature: 1.100000
Total energy: -1121.999922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.999922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.124795 (E_RNA)
where:
Base-Base interactions energy: -819.316
where: short stacking energy: -338.775
Base-Backbone interact. energy: 2.289
local terms energy: -306.097396
where:
bonds (distance) C4'-P energy: -54.113
bonds (distance) P-C4' energy: -59.943
flat angles C4'-P-C4' energy: -63.133
flat angles P-C4'-P energy: -37.509
tors. eta vs tors. theta energy: -91.398
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: 6, replica: 9
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -1099.424814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.424814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.111586 (E_RNA)
where:
Base-Base interactions energy: -796.495
where: short stacking energy: -327.851
Base-Backbone interact. energy: 3.094
local terms energy: -307.710178
where:
bonds (distance) C4'-P energy: -60.786
bonds (distance) P-C4' energy: -59.383
flat angles C4'-P-C4' energy: -65.276
flat angles P-C4'-P energy: -40.826
tors. eta vs tors. theta energy: -81.440
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -1126.919688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.919688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.439469 (E_RNA)
where:
Base-Base interactions energy: -837.758
where: short stacking energy: -342.559
Base-Backbone interact. energy: 3.708
local terms energy: -293.389338
where:
bonds (distance) C4'-P energy: -47.897
bonds (distance) P-C4' energy: -53.682
flat angles C4'-P-C4' energy: -56.941
flat angles P-C4'-P energy: -37.141
tors. eta vs tors. theta energy: -97.727
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: 445
Temperature: 1.250000
Total energy: -1062.273848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.273848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.735952 (E_RNA)
where:
Base-Base interactions energy: -769.949
where: short stacking energy: -330.679
Base-Backbone interact. energy: 0.561
local terms energy: -294.347662
where:
bonds (distance) C4'-P energy: -54.528
bonds (distance) P-C4' energy: -55.788
flat angles C4'-P-C4' energy: -57.526
flat angles P-C4'-P energy: -30.842
tors. eta vs tors. theta energy: -95.663
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -1001.599921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.599921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.479690 (E_RNA)
where:
Base-Base interactions energy: -733.356
where: short stacking energy: -312.970
Base-Backbone interact. energy: -0.456
local terms energy: -276.668019
where:
bonds (distance) C4'-P energy: -51.941
bonds (distance) P-C4' energy: -43.427
flat angles C4'-P-C4' energy: -56.668
flat angles P-C4'-P energy: -38.762
tors. eta vs tors. theta energy: -85.870
Dist. restrs. and SS energy: 8.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -1020.076535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.076535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.827113 (E_RNA)
where:
Base-Base interactions energy: -737.904
where: short stacking energy: -315.965
Base-Backbone interact. energy: 1.363
local terms energy: -287.286133
where:
bonds (distance) C4'-P energy: -55.679
bonds (distance) P-C4' energy: -40.550
flat angles C4'-P-C4' energy: -59.022
flat angles P-C4'-P energy: -47.844
tors. eta vs tors. theta energy: -84.191
Dist. restrs. and SS energy: 3.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1287.373184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.373184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.847776 (E_RNA)
where:
Base-Base interactions energy: -921.289
where: short stacking energy: -385.498
Base-Backbone interact. energy: -0.544
local terms energy: -366.014617
where:
bonds (distance) C4'-P energy: -58.886
bonds (distance) P-C4' energy: -69.352
flat angles C4'-P-C4' energy: -77.013
flat angles P-C4'-P energy: -53.752
tors. eta vs tors. theta energy: -107.011
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -1219.515055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.515055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.902861 (E_RNA)
where:
Base-Base interactions energy: -879.796
where: short stacking energy: -377.024
Base-Backbone interact. energy: -0.799
local terms energy: -340.308322
where:
bonds (distance) C4'-P energy: -47.534
bonds (distance) P-C4' energy: -66.919
flat angles C4'-P-C4' energy: -69.903
flat angles P-C4'-P energy: -45.840
tors. eta vs tors. theta energy: -110.113
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: 3, replica: 4
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -1212.643992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.643992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.127257 (E_RNA)
where:
Base-Base interactions energy: -882.137
where: short stacking energy: -367.597
Base-Backbone interact. energy: -0.231
local terms energy: -330.759860
where:
bonds (distance) C4'-P energy: -56.699
bonds (distance) P-C4' energy: -55.419
flat angles C4'-P-C4' energy: -67.066
flat angles P-C4'-P energy: -42.117
tors. eta vs tors. theta energy: -109.459
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: 4, replica: 6
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -1169.958301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.958301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.888517 (E_RNA)
where:
Base-Base interactions energy: -860.057
where: short stacking energy: -365.628
Base-Backbone interact. energy: -1.316
local terms energy: -309.516193
where:
bonds (distance) C4'-P energy: -51.923
bonds (distance) P-C4' energy: -46.070
flat angles C4'-P-C4' energy: -62.972
flat angles P-C4'-P energy: -45.848
tors. eta vs tors. theta energy: -102.702
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -1117.399282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.399282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.409227 (E_RNA)
where:
Base-Base interactions energy: -800.226
where: short stacking energy: -315.962
Base-Backbone interact. energy: -0.389
local terms energy: -318.794067
where:
bonds (distance) C4'-P energy: -63.571
bonds (distance) P-C4' energy: -48.308
flat angles C4'-P-C4' energy: -67.589
flat angles P-C4'-P energy: -38.660
tors. eta vs tors. theta energy: -100.666
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -1094.209369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.209369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.394315 (E_RNA)
where:
Base-Base interactions energy: -806.041
where: short stacking energy: -334.265
Base-Backbone interact. energy: -1.890
local terms energy: -287.464048
where:
bonds (distance) C4'-P energy: -55.392
bonds (distance) P-C4' energy: -50.081
flat angles C4'-P-C4' energy: -56.003
flat angles P-C4'-P energy: -36.405
tors. eta vs tors. theta energy: -89.583
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -1153.686124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.686124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.999618 (E_RNA)
where:
Base-Base interactions energy: -846.008
where: short stacking energy: -362.789
Base-Backbone interact. energy: -0.749
local terms energy: -308.242219
where:
bonds (distance) C4'-P energy: -45.969
bonds (distance) P-C4' energy: -54.166
flat angles C4'-P-C4' energy: -65.465
flat angles P-C4'-P energy: -39.620
tors. eta vs tors. theta energy: -103.022
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -1052.775082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.775082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.291316 (E_RNA)
where:
Base-Base interactions energy: -779.684
where: short stacking energy: -332.911
Base-Backbone interact. energy: 1.930
local terms energy: -276.536380
where:
bonds (distance) C4'-P energy: -48.598
bonds (distance) P-C4' energy: -42.853
flat angles C4'-P-C4' energy: -54.702
flat angles P-C4'-P energy: -41.420
tors. eta vs tors. theta energy: -88.964
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -1042.005819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.005819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.102369 (E_RNA)
where:
Base-Base interactions energy: -764.956
where: short stacking energy: -319.243
Base-Backbone interact. energy: 2.259
local terms energy: -281.406043
where:
bonds (distance) C4'-P energy: -48.327
bonds (distance) P-C4' energy: -46.365
flat angles C4'-P-C4' energy: -60.913
flat angles P-C4'-P energy: -39.195
tors. eta vs tors. theta energy: -86.607
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: 10, replica: 8
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -968.156431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.156431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.779604 (E_RNA)
where:
Base-Base interactions energy: -716.931
where: short stacking energy: -275.402
Base-Backbone interact. energy: 3.797
local terms energy: -263.645333
where:
bonds (distance) C4'-P energy: -44.982
bonds (distance) P-C4' energy: -53.331
flat angles C4'-P-C4' energy: -55.792
flat angles P-C4'-P energy: -33.574
tors. eta vs tors. theta energy: -75.966
Dist. restrs. and SS energy: 8.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1280.775951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.775951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.982801 (E_RNA)
where:
Base-Base interactions energy: -930.193
where: short stacking energy: -376.627
Base-Backbone interact. energy: -0.806
local terms energy: -349.982971
where:
bonds (distance) C4'-P energy: -58.742
bonds (distance) P-C4' energy: -63.233
flat angles C4'-P-C4' energy: -73.444
flat angles P-C4'-P energy: -48.363
tors. eta vs tors. theta energy: -106.201
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -1232.943533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.943533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.706161 (E_RNA)
where:
Base-Base interactions energy: -887.409
where: short stacking energy: -371.127
Base-Backbone interact. energy: -0.407
local terms energy: -345.890017
where:
bonds (distance) C4'-P energy: -64.583
bonds (distance) P-C4' energy: -50.183
flat angles C4'-P-C4' energy: -71.335
flat angles P-C4'-P energy: -49.216
tors. eta vs tors. theta energy: -110.573
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: 4
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -1211.523045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.523045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.146970 (E_RNA)
where:
Base-Base interactions energy: -875.510
where: short stacking energy: -369.677
Base-Backbone interact. energy: -0.625
local terms energy: -336.011771
where:
bonds (distance) C4'-P energy: -57.731
bonds (distance) P-C4' energy: -56.821
flat angles C4'-P-C4' energy: -70.316
flat angles P-C4'-P energy: -44.570
tors. eta vs tors. theta energy: -106.574
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: 1
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -1149.203430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.203430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.803791 (E_RNA)
where:
Base-Base interactions energy: -822.995
where: short stacking energy: -348.367
Base-Backbone interact. energy: 9.145
local terms energy: -335.952942
where:
bonds (distance) C4'-P energy: -63.543
bonds (distance) P-C4' energy: -44.916
flat angles C4'-P-C4' energy: -76.438
flat angles P-C4'-P energy: -52.234
tors. eta vs tors. theta energy: -98.821
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: 5, replica: 6
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -1160.552634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.552634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.894069 (E_RNA)
where:
Base-Base interactions energy: -833.525
where: short stacking energy: -358.468
Base-Backbone interact. energy: -1.453
local terms energy: -325.916664
where:
bonds (distance) C4'-P energy: -50.028
bonds (distance) P-C4' energy: -58.182
flat angles C4'-P-C4' energy: -62.637
flat angles P-C4'-P energy: -46.628
tors. eta vs tors. theta energy: -108.442
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -1144.059780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.059780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.374547 (E_RNA)
where:
Base-Base interactions energy: -815.550
where: short stacking energy: -353.871
Base-Backbone interact. energy: -1.171
local terms energy: -328.653249
where:
bonds (distance) C4'-P energy: -53.168
bonds (distance) P-C4' energy: -59.504
flat angles C4'-P-C4' energy: -72.524
flat angles P-C4'-P energy: -43.125
tors. eta vs tors. theta energy: -100.331
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: 7, replica: 9
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -1111.564711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.564711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.867225 (E_RNA)
where:
Base-Base interactions energy: -793.544
where: short stacking energy: -317.753
Base-Backbone interact. energy: -1.177
local terms energy: -318.146234
where:
bonds (distance) C4'-P energy: -56.844
bonds (distance) P-C4' energy: -66.046
flat angles C4'-P-C4' energy: -64.562
flat angles P-C4'-P energy: -40.466
tors. eta vs tors. theta energy: -90.228
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: 8, replica: 10
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -1084.283498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.283498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.014761 (E_RNA)
where:
Base-Base interactions energy: -799.177
where: short stacking energy: -329.937
Base-Backbone interact. energy: 5.220
local terms energy: -292.057634
where:
bonds (distance) C4'-P energy: -40.176
bonds (distance) P-C4' energy: -45.329
flat angles C4'-P-C4' energy: -62.583
flat angles P-C4'-P energy: -50.935
tors. eta vs tors. theta energy: -93.035
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -1037.924616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.924616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.969646 (E_RNA)
where:
Base-Base interactions energy: -749.802
where: short stacking energy: -315.295
Base-Backbone interact. energy: 2.123
local terms energy: -291.290964
where:
bonds (distance) C4'-P energy: -49.057
bonds (distance) P-C4' energy: -51.316
flat angles C4'-P-C4' energy: -60.286
flat angles P-C4'-P energy: -43.062
tors. eta vs tors. theta energy: -87.569
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: 10, replica: 8
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -961.445551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.445551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.247185 (E_RNA)
where:
Base-Base interactions energy: -702.546
where: short stacking energy: -297.005
Base-Backbone interact. energy: -1.017
local terms energy: -269.683670
where:
bonds (distance) C4'-P energy: -49.542
bonds (distance) P-C4' energy: -51.984
flat angles C4'-P-C4' energy: -44.786
flat angles P-C4'-P energy: -42.843
tors. eta vs tors. theta energy: -80.528
Dist. restrs. and SS energy: 11.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1284.140562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.140562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.585479 (E_RNA)
where:
Base-Base interactions energy: -936.952
where: short stacking energy: -393.549
Base-Backbone interact. energy: -1.719
local terms energy: -345.914038
where:
bonds (distance) C4'-P energy: -50.002
bonds (distance) P-C4' energy: -68.211
flat angles C4'-P-C4' energy: -72.568
flat angles P-C4'-P energy: -46.864
tors. eta vs tors. theta energy: -108.267
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: 3
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -1223.174875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.174875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.730333 (E_RNA)
where:
Base-Base interactions energy: -873.757
where: short stacking energy: -370.692
Base-Backbone interact. energy: -1.110
local terms energy: -348.863371
where:
bonds (distance) C4'-P energy: -58.650
bonds (distance) P-C4' energy: -63.434
flat angles C4'-P-C4' energy: -68.263
flat angles P-C4'-P energy: -54.457
tors. eta vs tors. theta energy: -104.059
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: 4
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -1240.271425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.271425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.174090 (E_RNA)
where:
Base-Base interactions energy: -896.084
where: short stacking energy: -371.477
Base-Backbone interact. energy: -0.279
local terms energy: -344.810757
where:
bonds (distance) C4'-P energy: -56.817
bonds (distance) P-C4' energy: -54.765
flat angles C4'-P-C4' energy: -72.115
flat angles P-C4'-P energy: -49.180
tors. eta vs tors. theta energy: -111.934
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: 4, replica: 1
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -1164.134930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.134930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.761818 (E_RNA)
where:
Base-Base interactions energy: -847.568
where: short stacking energy: -356.613
Base-Backbone interact. energy: -1.262
local terms energy: -315.931801
where:
bonds (distance) C4'-P energy: -44.219
bonds (distance) P-C4' energy: -55.382
flat angles C4'-P-C4' energy: -68.925
flat angles P-C4'-P energy: -44.922
tors. eta vs tors. theta energy: -102.484
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: 2
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -1174.010991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.010991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.995064 (E_RNA)
where:
Base-Base interactions energy: -847.542
where: short stacking energy: -346.441
Base-Backbone interact. energy: -0.970
local terms energy: -326.483452
where:
bonds (distance) C4'-P energy: -64.066
bonds (distance) P-C4' energy: -61.377
flat angles C4'-P-C4' energy: -61.202
flat angles P-C4'-P energy: -44.315
tors. eta vs tors. theta energy: -95.524
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: 6, replica: 6
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -1106.332725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.332725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.864360 (E_RNA)
where:
Base-Base interactions energy: -798.520
where: short stacking energy: -330.986
Base-Backbone interact. energy: -1.435
local terms energy: -306.909188
where:
bonds (distance) C4'-P energy: -58.622
bonds (distance) P-C4' energy: -50.147
flat angles C4'-P-C4' energy: -70.082
flat angles P-C4'-P energy: -38.534
tors. eta vs tors. theta energy: -89.524
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: 7, replica: 10
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -1104.663443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.663443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.244172 (E_RNA)
where:
Base-Base interactions energy: -793.661
where: short stacking energy: -330.961
Base-Backbone interact. energy: 2.675
local terms energy: -315.257567
where:
bonds (distance) C4'-P energy: -43.980
bonds (distance) P-C4' energy: -58.995
flat angles C4'-P-C4' energy: -65.278
flat angles P-C4'-P energy: -50.222
tors. eta vs tors. theta energy: -96.782
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: 8, replica: 9
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -1059.867649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.867649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.853377 (E_RNA)
where:
Base-Base interactions energy: -777.487
where: short stacking energy: -310.912
Base-Backbone interact. energy: -0.672
local terms energy: -282.694166
where:
bonds (distance) C4'-P energy: -44.363
bonds (distance) P-C4' energy: -47.630
flat angles C4'-P-C4' energy: -64.709
flat angles P-C4'-P energy: -38.157
tors. eta vs tors. theta energy: -87.835
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: 9, replica: 8
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -994.971322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.971322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.649225 (E_RNA)
where:
Base-Base interactions energy: -725.605
where: short stacking energy: -298.517
Base-Backbone interact. energy: -1.192
local terms energy: -273.852174
where:
bonds (distance) C4'-P energy: -47.846
bonds (distance) P-C4' energy: -36.637
flat angles C4'-P-C4' energy: -65.223
flat angles P-C4'-P energy: -38.233
tors. eta vs tors. theta energy: -85.914
Dist. restrs. and SS energy: 5.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -1041.591423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.591423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.753125 (E_RNA)
where:
Base-Base interactions energy: -758.039
where: short stacking energy: -319.931
Base-Backbone interact. energy: -0.826
local terms energy: -283.889039
where:
bonds (distance) C4'-P energy: -49.503
bonds (distance) P-C4' energy: -47.318
flat angles C4'-P-C4' energy: -64.639
flat angles P-C4'-P energy: -32.073
tors. eta vs tors. theta energy: -90.356
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)
out arg RESULTS//1/miRNA33b-72d1495b_01
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
==================================
temp. level: 1, replica: 7
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1274.807095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.807095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.573165 (E_RNA)
where:
Base-Base interactions energy: -920.772
where: short stacking energy: -380.279
Base-Backbone interact. energy: -0.790
local terms energy: -354.010603
where:
bonds (distance) C4'-P energy: -52.186
bonds (distance) P-C4' energy: -64.378
flat angles C4'-P-C4' energy: -75.922
flat angles P-C4'-P energy: -55.186
tors. eta vs tors. theta energy: -106.338
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: 4
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1233.713703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.713703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.414637 (E_RNA)
where:
Base-Base interactions energy: -892.840
where: short stacking energy: -372.408
Base-Backbone interact. energy: -1.892
local terms energy: -339.683267
where:
bonds (distance) C4'-P energy: -56.171
bonds (distance) P-C4' energy: -59.189
flat angles C4'-P-C4' energy: -74.246
flat angles P-C4'-P energy: -44.254
tors. eta vs tors. theta energy: -105.824
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -1228.389887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.389887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.810292 (E_RNA)
where:
Base-Base interactions energy: -884.546
where: short stacking energy: -381.535
Base-Backbone interact. energy: -0.203
local terms energy: -344.060773
where:
bonds (distance) C4'-P energy: -62.258
bonds (distance) P-C4' energy: -55.565
flat angles C4'-P-C4' energy: -66.176
flat angles P-C4'-P energy: -50.631
tors. eta vs tors. theta energy: -109.431
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -1151.690364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.690364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.873496 (E_RNA)
where:
Base-Base interactions energy: -826.456
where: short stacking energy: -345.736
Base-Backbone interact. energy: 1.165
local terms energy: -327.582425
where:
bonds (distance) C4'-P energy: -60.284
bonds (distance) P-C4' energy: -54.472
flat angles C4'-P-C4' energy: -64.331
flat angles P-C4'-P energy: -50.690
tors. eta vs tors. theta energy: -97.805
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -1181.105303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.105303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.116713 (E_RNA)
where:
Base-Base interactions energy: -844.654
where: short stacking energy: -352.104
Base-Backbone interact. energy: -0.605
local terms energy: -336.857711
where:
bonds (distance) C4'-P energy: -57.250
bonds (distance) P-C4' energy: -60.498
flat angles C4'-P-C4' energy: -60.843
flat angles P-C4'-P energy: -57.159
tors. eta vs tors. theta energy: -101.108
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: 6, replica: 10
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -1120.540042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.540042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.371012 (E_RNA)
where:
Base-Base interactions energy: -804.139
where: short stacking energy: -330.638
Base-Backbone interact. energy: -2.363
local terms energy: -316.869144
where:
bonds (distance) C4'-P energy: -55.502
bonds (distance) P-C4' energy: -53.234
flat angles C4'-P-C4' energy: -64.946
flat angles P-C4'-P energy: -42.712
tors. eta vs tors. theta energy: -100.475
Dist. restrs. and SS energy: 2.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -1102.218020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.218020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.310711 (E_RNA)
where:
Base-Base interactions energy: -804.881
where: short stacking energy: -330.944
Base-Backbone interact. energy: -1.727
local terms energy: -296.702433
where:
bonds (distance) C4'-P energy: -53.284
bonds (distance) P-C4' energy: -48.678
flat angles C4'-P-C4' energy: -58.144
flat angles P-C4'-P energy: -45.945
tors. eta vs tors. theta energy: -90.651
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: 8, replica: 9
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -1094.797247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.797247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.815052 (E_RNA)
where:
Base-Base interactions energy: -793.202
where: short stacking energy: -325.747
Base-Backbone interact. energy: -0.876
local terms energy: -301.736965
where:
bonds (distance) C4'-P energy: -49.317
bonds (distance) P-C4' energy: -42.228
flat angles C4'-P-C4' energy: -69.301
flat angles P-C4'-P energy: -43.551
tors. eta vs tors. theta energy: -97.340
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: 8
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -1019.877744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.877744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.733717 (E_RNA)
where:
Base-Base interactions energy: -752.810
where: short stacking energy: -290.511
Base-Backbone interact. energy: 0.944
local terms energy: -271.868218
where:
bonds (distance) C4'-P energy: -50.130
bonds (distance) P-C4' energy: -42.374
flat angles C4'-P-C4' energy: -62.448
flat angles P-C4'-P energy: -36.706
tors. eta vs tors. theta energy: -80.210
Dist. restrs. and SS energy: 3.856 (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: 5
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -1015.162948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.162948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.472710 (E_RNA)
where:
Base-Base interactions energy: -749.350
where: short stacking energy: -308.584
Base-Backbone interact. energy: 1.410
local terms energy: -271.532790
where:
bonds (distance) C4'-P energy: -48.818
bonds (distance) P-C4' energy: -36.144
flat angles C4'-P-C4' energy: -60.222
flat angles P-C4'-P energy: -43.094
tors. eta vs tors. theta energy: -83.253
Dist. restrs. and SS energy: 4.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)