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/PZ62_Consensus2-2a570d37/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa: 1
curr_seq: _GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA
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 91 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: 460
n_atoms_counter: 460
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((.......((((((....))))))......)).((((((((((((((((....))))))))....................))))))))._
chain: 1: _..((((((.................((((((..................................))))))..))))))............_
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 0, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 41, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 40, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 39, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 38, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 37, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 36, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 35, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 34, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 3, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 2, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 78
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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 = 0.800
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa: 1
curr_seq: _GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA
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 91 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: 460
n_atoms_counter: 460
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((.......((((((....))))))......)).((((((((((((((((....))))))))....................))))))))._
chain: 1: _..((((((.................((((((..................................))))))..))))))............_
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 0, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 41, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 40, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 39, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 38, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 37, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 36, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 35, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 34, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 3, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 2, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 78
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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 = 0.861
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa: 1
curr_seq: _GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA
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 91 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: 460
n_atoms_counter: 460
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((.......((((((....))))))......)).((((((((((((((((....))))))))....................))))))))._
chain: 1: _..((((((.................((((((..................................))))))..))))))............_
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 0, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 41, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 40, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 39, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 38, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 37, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 36, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 35, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 34, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 3, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 2, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 78
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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 = 0.922
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa: 1
curr_seq: _GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA
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 91 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: 460
n_atoms_counter: 460
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((.......((((((....))))))......)).((((((((((((((((....))))))))....................))))))))._
chain: 1: _..((((((.................((((((..................................))))))..))))))............_
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 0, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 41, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 40, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 39, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 38, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 37, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 36, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 35, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 34, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 3, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 2, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 78
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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 = 0.983
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa: 1
curr_seq: _GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA
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 91 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: 460
n_atoms_counter: 460
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((.......((((((....))))))......)).((((((((((((((((....))))))))....................))))))))._
chain: 1: _..((((((.................((((((..................................))))))..))))))............_
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 0, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 41, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 40, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 39, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 38, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 37, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 36, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 35, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 34, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 3, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 2, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 78
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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 = 1.044
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa: 1
curr_seq: _GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA
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 91 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: 460
n_atoms_counter: 460
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((.......((((((....))))))......)).((((((((((((((((....))))))))....................))))))))._
chain: 1: _..((((((.................((((((..................................))))))..))))))............_
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 0, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 41, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 40, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 39, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 38, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 37, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 36, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 35, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 34, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 3, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 2, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 78
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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 = 1.106
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa: 1
curr_seq: _GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA
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 91 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: 460
n_atoms_counter: 460
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((.......((((((....))))))......)).((((((((((((((((....))))))))....................))))))))._
chain: 1: _..((((((.................((((((..................................))))))..))))))............_
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 0, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 41, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 40, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 39, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 38, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 37, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 36, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 35, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 34, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 3, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 2, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 78
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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 = 1.167
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa: 1
curr_seq: _GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA
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 91 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: 460
n_atoms_counter: 460
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((.......((((((....))))))......)).((((((((((((((((....))))))))....................))))))))._
chain: 1: _..((((((.................((((((..................................))))))..))))))............_
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 0, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 41, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 40, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 39, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 38, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 37, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 36, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 35, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 34, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 3, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 2, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 78
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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 = 1.228
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa: 1
curr_seq: _GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA
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 91 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: 460
n_atoms_counter: 460
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((.......((((((....))))))......)).((((((((((((((((....))))))))....................))))))))._
chain: 1: _..((((((.................((((((..................................))))))..))))))............_
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 0, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 41, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 40, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 39, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 38, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 37, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 36, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 35, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 34, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 3, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 2, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 78
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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 = 1.289
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PZ62_Consensus2-2a570d37/inputs/seq.fa: 1
curr_seq: _GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGAGCGUAAUCGCGUCUUGACGUGAGUGAGCCUAGACUGUAGGCUAUCCCUUCGGGGAUAGCAUAGCUCACAAUACGCUGAUCUACAGUCA
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 91 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: 460
n_atoms_counter: 460
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((.......((((((....))))))......)).((((((((((((((((....))))))))....................))))))))._
chain: 1: _..((((((.................((((((..................................))))))..))))))............_
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 0, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 45, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 41, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 40, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 39, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 38, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 37, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 36, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 35, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 34, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 30, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 29, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 4, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 3, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 2, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 78
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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: 0.800000
Total energy: 2514.475874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2514.475874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.962330 (E_RNA)
where:
Base-Base interactions energy: -9.526
where: short stacking energy: -9.526
Base-Backbone interact. energy: -0.000
local terms energy: -354.436274
where:
bonds (distance) C4'-P energy: -88.414
bonds (distance) P-C4' energy: -82.308
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -76.429
tors. eta vs tors. theta energy: -40.472
Dist. restrs. and SS energy: 2878.438 (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: 2
=====================================
Write number: 1
Temperature: 0.861111
Total energy: 2514.475874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2514.475874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.962330 (E_RNA)
where:
Base-Base interactions energy: -9.526
where: short stacking energy: -9.526
Base-Backbone interact. energy: -0.000
local terms energy: -354.436274
where:
bonds (distance) C4'-P energy: -88.414
bonds (distance) P-C4' energy: -82.308
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -76.429
tors. eta vs tors. theta energy: -40.472
Dist. restrs. and SS energy: 2878.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 0.922222
Total energy: 2514.475874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2514.475874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.962330 (E_RNA)
where:
Base-Base interactions energy: -9.526
where: short stacking energy: -9.526
Base-Backbone interact. energy: -0.000
local terms energy: -354.436274
where:
bonds (distance) C4'-P energy: -88.414
bonds (distance) P-C4' energy: -82.308
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -76.429
tors. eta vs tors. theta energy: -40.472
Dist. restrs. and SS energy: 2878.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 0.983333
Total energy: 2514.475874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2514.475874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.962330 (E_RNA)
where:
Base-Base interactions energy: -9.526
where: short stacking energy: -9.526
Base-Backbone interact. energy: -0.000
local terms energy: -354.436274
where:
bonds (distance) C4'-P energy: -88.414
bonds (distance) P-C4' energy: -82.308
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -76.429
tors. eta vs tors. theta energy: -40.472
Dist. restrs. and SS energy: 2878.438 (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: 1
Temperature: 1.044444
Total energy: 2514.475874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2514.475874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.962330 (E_RNA)
where:
Base-Base interactions energy: -9.526
where: short stacking energy: -9.526
Base-Backbone interact. energy: -0.000
local terms energy: -354.436274
where:
bonds (distance) C4'-P energy: -88.414
bonds (distance) P-C4' energy: -82.308
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -76.429
tors. eta vs tors. theta energy: -40.472
Dist. restrs. and SS energy: 2878.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.105556
Total energy: 2514.475874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2514.475874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.962330 (E_RNA)
where:
Base-Base interactions energy: -9.526
where: short stacking energy: -9.526
Base-Backbone interact. energy: -0.000
local terms energy: -354.436274
where:
bonds (distance) C4'-P energy: -88.414
bonds (distance) P-C4' energy: -82.308
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -76.429
tors. eta vs tors. theta energy: -40.472
Dist. restrs. and SS energy: 2878.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.166667
Total energy: 2514.475874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2514.475874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.962330 (E_RNA)
where:
Base-Base interactions energy: -9.526
where: short stacking energy: -9.526
Base-Backbone interact. energy: -0.000
local terms energy: -354.436274
where:
bonds (distance) C4'-P energy: -88.414
bonds (distance) P-C4' energy: -82.308
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -76.429
tors. eta vs tors. theta energy: -40.472
Dist. restrs. and SS energy: 2878.438 (S_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: 1.227778
Total energy: 2514.475874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2514.475874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.962330 (E_RNA)
where:
Base-Base interactions energy: -9.526
where: short stacking energy: -9.526
Base-Backbone interact. energy: -0.000
local terms energy: -354.436274
where:
bonds (distance) C4'-P energy: -88.414
bonds (distance) P-C4' energy: -82.308
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -76.429
tors. eta vs tors. theta energy: -40.472
Dist. restrs. and SS energy: 2878.438 (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: 9
=====================================
Write number: 1
Temperature: 1.288889
Total energy: 2514.475874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2514.475874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.962330 (E_RNA)
where:
Base-Base interactions energy: -9.526
where: short stacking energy: -9.526
Base-Backbone interact. energy: -0.000
local terms energy: -354.436274
where:
bonds (distance) C4'-P energy: -88.414
bonds (distance) P-C4' energy: -82.308
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -76.429
tors. eta vs tors. theta energy: -40.472
Dist. restrs. and SS energy: 2878.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 2514.475874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2514.475874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.962330 (E_RNA)
where:
Base-Base interactions energy: -9.526
where: short stacking energy: -9.526
Base-Backbone interact. energy: -0.000
local terms energy: -354.436274
where:
bonds (distance) C4'-P energy: -88.414
bonds (distance) P-C4' energy: -82.308
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -76.429
tors. eta vs tors. theta energy: -40.472
Dist. restrs. and SS energy: 2878.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.800000
Total energy: -629.137727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.137727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.671763 (E_RNA)
where:
Base-Base interactions energy: -430.241
where: short stacking energy: -197.941
Base-Backbone interact. energy: -0.729
local terms energy: -281.701721
where:
bonds (distance) C4'-P energy: -64.983
bonds (distance) P-C4' energy: -65.957
flat angles C4'-P-C4' energy: -59.537
flat angles P-C4'-P energy: -44.805
tors. eta vs tors. theta energy: -46.420
Dist. restrs. and SS energy: 83.534 (S_DIST_RNA)
chem. 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: 0.861111
Total energy: -738.530212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.530212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.402664 (E_RNA)
where:
Base-Base interactions energy: -538.215
where: short stacking energy: -223.464
Base-Backbone interact. energy: -1.408
local terms energy: -258.779864
where:
bonds (distance) C4'-P energy: -59.130
bonds (distance) P-C4' energy: -58.026
flat angles C4'-P-C4' energy: -57.820
flat angles P-C4'-P energy: -31.199
tors. eta vs tors. theta energy: -52.605
Dist. restrs. and SS energy: 59.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 0.922222
Total energy: -705.120198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.120198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.035809 (E_RNA)
where:
Base-Base interactions energy: -496.785
where: short stacking energy: -204.782
Base-Backbone interact. energy: -1.415
local terms energy: -242.836026
where:
bonds (distance) C4'-P energy: -52.989
bonds (distance) P-C4' energy: -61.131
flat angles C4'-P-C4' energy: -51.625
flat angles P-C4'-P energy: -26.622
tors. eta vs tors. theta energy: -50.469
Dist. restrs. and SS energy: 35.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 0.983333
Total energy: -628.070510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.070510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.179047 (E_RNA)
where:
Base-Base interactions energy: -476.011
where: short stacking energy: -183.948
Base-Backbone interact. energy: -1.913
local terms energy: -219.254479
where:
bonds (distance) C4'-P energy: -48.619
bonds (distance) P-C4' energy: -54.779
flat angles C4'-P-C4' energy: -48.709
flat angles P-C4'-P energy: -25.295
tors. eta vs tors. theta energy: -41.852
Dist. restrs. and SS energy: 69.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.044444
Total energy: -624.259467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.259467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.690495 (E_RNA)
where:
Base-Base interactions energy: -459.175
where: short stacking energy: -170.760
Base-Backbone interact. energy: -3.866
local terms energy: -223.649249
where:
bonds (distance) C4'-P energy: -39.471
bonds (distance) P-C4' energy: -42.600
flat angles C4'-P-C4' energy: -65.826
flat angles P-C4'-P energy: -35.755
tors. eta vs tors. theta energy: -39.997
Dist. restrs. and SS energy: 62.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.105556
Total energy: -582.263292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.263292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.884092 (E_RNA)
where:
Base-Base interactions energy: -405.470
where: short stacking energy: -158.792
Base-Backbone interact. energy: -1.501
local terms energy: -216.913524
where:
bonds (distance) C4'-P energy: -48.133
bonds (distance) P-C4' energy: -58.357
flat angles C4'-P-C4' energy: -53.086
flat angles P-C4'-P energy: -31.043
tors. eta vs tors. theta energy: -26.295
Dist. restrs. and SS energy: 41.621 (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: 7
=====================================
Write number: 2
Temperature: 1.166667
Total energy: -507.429650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.429650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.494488 (E_RNA)
where:
Base-Base interactions energy: -356.998
where: short stacking energy: -150.004
Base-Backbone interact. energy: 0.127
local terms energy: -191.623218
where:
bonds (distance) C4'-P energy: -54.986
bonds (distance) P-C4' energy: -35.907
flat angles C4'-P-C4' energy: -42.996
flat angles P-C4'-P energy: -34.104
tors. eta vs tors. theta energy: -23.630
Dist. restrs. and SS energy: 41.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.227778
Total energy: -604.562663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.562663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.399893 (E_RNA)
where:
Base-Base interactions energy: -434.501
where: short stacking energy: -147.585
Base-Backbone interact. energy: -1.120
local terms energy: -196.778579
where:
bonds (distance) C4'-P energy: -48.935
bonds (distance) P-C4' energy: -46.849
flat angles C4'-P-C4' energy: -44.765
flat angles P-C4'-P energy: -31.860
tors. eta vs tors. theta energy: -24.370
Dist. restrs. and SS energy: 27.837 (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: 9
=====================================
Write number: 2
Temperature: 1.288889
Total energy: -641.955680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.955680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.835847 (E_RNA)
where:
Base-Base interactions energy: -456.839
where: short stacking energy: -167.330
Base-Backbone interact. energy: -1.259
local terms energy: -210.738354
where:
bonds (distance) C4'-P energy: -51.009
bonds (distance) P-C4' energy: -55.448
flat angles C4'-P-C4' energy: -34.396
flat angles P-C4'-P energy: -34.871
tors. eta vs tors. theta energy: -35.015
Dist. restrs. and SS energy: 26.880 (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: 2
Temperature: 1.350000
Total energy: -437.432924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.432924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.322664 (E_RNA)
where:
Base-Base interactions energy: -315.451
where: short stacking energy: -115.886
Base-Backbone interact. energy: -1.079
local terms energy: -172.792580
where:
bonds (distance) C4'-P energy: -51.916
bonds (distance) P-C4' energy: -48.333
flat angles C4'-P-C4' energy: -36.042
flat angles P-C4'-P energy: -16.585
tors. eta vs tors. theta energy: -19.916
Dist. restrs. and SS energy: 51.890 (S_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: 0.800000
Total energy: -771.728892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.728892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.120471 (E_RNA)
where:
Base-Base interactions energy: -565.702
where: short stacking energy: -225.717
Base-Backbone interact. energy: -1.373
local terms energy: -237.046173
where:
bonds (distance) C4'-P energy: -53.061
bonds (distance) P-C4' energy: -57.167
flat angles C4'-P-C4' energy: -48.684
flat angles P-C4'-P energy: -33.458
tors. eta vs tors. theta energy: -44.676
Dist. restrs. and SS energy: 32.392 (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: 3
Temperature: 0.861111
Total energy: -776.381482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.381482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.883979 (E_RNA)
where:
Base-Base interactions energy: -583.063
where: short stacking energy: -232.583
Base-Backbone interact. energy: -1.380
local terms energy: -245.440883
where:
bonds (distance) C4'-P energy: -50.271
bonds (distance) P-C4' energy: -55.014
flat angles C4'-P-C4' energy: -56.812
flat angles P-C4'-P energy: -31.277
tors. eta vs tors. theta energy: -52.068
Dist. restrs. and SS energy: 53.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 0.922222
Total energy: -814.919911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.919911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.880588 (E_RNA)
where:
Base-Base interactions energy: -563.431
where: short stacking energy: -209.904
Base-Backbone interact. energy: -2.187
local terms energy: -264.262964
where:
bonds (distance) C4'-P energy: -60.708
bonds (distance) P-C4' energy: -57.497
flat angles C4'-P-C4' energy: -47.217
flat angles P-C4'-P energy: -44.960
tors. eta vs tors. theta energy: -53.881
Dist. restrs. and SS energy: 14.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 0.983333
Total energy: -738.063902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.063902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.296865 (E_RNA)
where:
Base-Base interactions energy: -551.198
where: short stacking energy: -208.003
Base-Backbone interact. energy: -0.471
local terms energy: -234.627914
where:
bonds (distance) C4'-P energy: -52.077
bonds (distance) P-C4' energy: -62.588
flat angles C4'-P-C4' energy: -48.190
flat angles P-C4'-P energy: -28.599
tors. eta vs tors. theta energy: -43.175
Dist. restrs. and SS energy: 48.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.044444
Total energy: -660.002197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.002197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.991458 (E_RNA)
where:
Base-Base interactions energy: -469.683
where: short stacking energy: -184.028
Base-Backbone interact. energy: -5.206
local terms energy: -236.102845
where:
bonds (distance) C4'-P energy: -56.782
bonds (distance) P-C4' energy: -56.755
flat angles C4'-P-C4' energy: -50.052
flat angles P-C4'-P energy: -32.385
tors. eta vs tors. theta energy: -40.129
Dist. restrs. and SS energy: 50.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.105556
Total energy: -669.198400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.198400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.131140 (E_RNA)
where:
Base-Base interactions energy: -467.647
where: short stacking energy: -172.114
Base-Backbone interact. energy: -0.130
local terms energy: -229.354384
where:
bonds (distance) C4'-P energy: -52.452
bonds (distance) P-C4' energy: -57.226
flat angles C4'-P-C4' energy: -43.807
flat angles P-C4'-P energy: -35.378
tors. eta vs tors. theta energy: -40.492
Dist. restrs. and SS energy: 27.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.166667
Total energy: -593.687554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.687554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.386944 (E_RNA)
where:
Base-Base interactions energy: -435.433
where: short stacking energy: -154.178
Base-Backbone interact. energy: -0.103
local terms energy: -196.851294
where:
bonds (distance) C4'-P energy: -44.119
bonds (distance) P-C4' energy: -54.761
flat angles C4'-P-C4' energy: -51.245
flat angles P-C4'-P energy: -28.198
tors. eta vs tors. theta energy: -18.527
Dist. restrs. and SS energy: 38.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.227778
Total energy: -777.402930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.402930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.223999 (E_RNA)
where:
Base-Base interactions energy: -551.803
where: short stacking energy: -215.116
Base-Backbone interact. energy: -0.652
local terms energy: -239.769646
where:
bonds (distance) C4'-P energy: -49.169
bonds (distance) P-C4' energy: -40.436
flat angles C4'-P-C4' energy: -51.447
flat angles P-C4'-P energy: -38.241
tors. eta vs tors. theta energy: -60.477
Dist. restrs. and SS energy: 14.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.288889
Total energy: -612.953068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.953068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.486741 (E_RNA)
where:
Base-Base interactions energy: -417.187
where: short stacking energy: -165.356
Base-Backbone interact. energy: 2.685
local terms energy: -223.984878
where:
bonds (distance) C4'-P energy: -54.895
bonds (distance) P-C4' energy: -48.052
flat angles C4'-P-C4' energy: -51.013
flat angles P-C4'-P energy: -29.214
tors. eta vs tors. theta energy: -40.811
Dist. restrs. and SS energy: 25.534 (S_DIST_RNA)
chem. 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: -463.831247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.831247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.604639 (E_RNA)
where:
Base-Base interactions energy: -346.976
where: short stacking energy: -135.110
Base-Backbone interact. energy: -3.348
local terms energy: -173.280972
where:
bonds (distance) C4'-P energy: -43.848
bonds (distance) P-C4' energy: -47.440
flat angles C4'-P-C4' energy: -39.387
flat angles P-C4'-P energy: -25.859
tors. eta vs tors. theta energy: -16.746
Dist. restrs. and SS energy: 59.773 (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: 4
Temperature: 0.800000
Total energy: -833.179076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.179076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.036821 (E_RNA)
where:
Base-Base interactions energy: -583.307
where: short stacking energy: -222.354
Base-Backbone interact. energy: -0.549
local terms energy: -293.180437
where:
bonds (distance) C4'-P energy: -65.381
bonds (distance) P-C4' energy: -66.994
flat angles C4'-P-C4' energy: -61.359
flat angles P-C4'-P energy: -41.853
tors. eta vs tors. theta energy: -57.594
Dist. restrs. and SS energy: 43.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.861111
Total energy: -805.742205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.742205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.062054 (E_RNA)
where:
Base-Base interactions energy: -577.330
where: short stacking energy: -209.937
Base-Backbone interact. energy: -0.332
local terms energy: -245.400573
where:
bonds (distance) C4'-P energy: -55.915
bonds (distance) P-C4' energy: -53.940
flat angles C4'-P-C4' energy: -59.439
flat angles P-C4'-P energy: -41.307
tors. eta vs tors. theta energy: -34.800
Dist. restrs. and SS energy: 17.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 4
Temperature: 0.922222
Total energy: -861.920833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.920833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.244742 (E_RNA)
where:
Base-Base interactions energy: -610.129
where: short stacking energy: -217.173
Base-Backbone interact. energy: 0.553
local terms energy: -265.669001
where:
bonds (distance) C4'-P energy: -62.002
bonds (distance) P-C4' energy: -60.387
flat angles C4'-P-C4' energy: -49.099
flat angles P-C4'-P energy: -41.162
tors. eta vs tors. theta energy: -53.020
Dist. restrs. and SS energy: 13.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 4
Temperature: 0.983333
Total energy: -740.265849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.265849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.744512 (E_RNA)
where:
Base-Base interactions energy: -552.402
where: short stacking energy: -196.678
Base-Backbone interact. energy: -2.866
local terms energy: -226.476914
where:
bonds (distance) C4'-P energy: -48.437
bonds (distance) P-C4' energy: -58.229
flat angles C4'-P-C4' energy: -50.167
flat angles P-C4'-P energy: -34.376
tors. eta vs tors. theta energy: -35.268
Dist. restrs. and SS energy: 41.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.044444
Total energy: -765.449059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.449059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.797027 (E_RNA)
where:
Base-Base interactions energy: -557.312
where: short stacking energy: -206.090
Base-Backbone interact. energy: -1.662
local terms energy: -232.823220
where:
bonds (distance) C4'-P energy: -43.682
bonds (distance) P-C4' energy: -48.680
flat angles C4'-P-C4' energy: -60.183
flat angles P-C4'-P energy: -39.326
tors. eta vs tors. theta energy: -40.952
Dist. restrs. and SS energy: 26.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.105556
Total energy: -654.675528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.675528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.486213 (E_RNA)
where:
Base-Base interactions energy: -454.708
where: short stacking energy: -163.322
Base-Backbone interact. energy: -2.990
local terms energy: -246.788151
where:
bonds (distance) C4'-P energy: -52.787
bonds (distance) P-C4' energy: -59.492
flat angles C4'-P-C4' energy: -58.701
flat angles P-C4'-P energy: -30.495
tors. eta vs tors. theta energy: -45.312
Dist. restrs. and SS energy: 49.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.166667
Total energy: -828.061527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.061527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.716700 (E_RNA)
where:
Base-Base interactions energy: -597.112
where: short stacking energy: -232.116
Base-Backbone interact. energy: -1.796
local terms energy: -249.809531
where:
bonds (distance) C4'-P energy: -48.535
bonds (distance) P-C4' energy: -56.304
flat angles C4'-P-C4' energy: -49.944
flat angles P-C4'-P energy: -37.723
tors. eta vs tors. theta energy: -57.304
Dist. restrs. and SS energy: 20.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.227778
Total energy: -623.166440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.166440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.230331 (E_RNA)
where:
Base-Base interactions energy: -446.960
where: short stacking energy: -170.498
Base-Backbone interact. energy: 0.202
local terms energy: -215.472838
where:
bonds (distance) C4'-P energy: -49.058
bonds (distance) P-C4' energy: -50.228
flat angles C4'-P-C4' energy: -51.880
flat angles P-C4'-P energy: -28.452
tors. eta vs tors. theta energy: -35.855
Dist. restrs. and SS energy: 39.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 4
Temperature: 1.288889
Total energy: -760.627118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.627118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.647846 (E_RNA)
where:
Base-Base interactions energy: -554.470
where: short stacking energy: -203.759
Base-Backbone interact. energy: 3.837
local terms energy: -219.014597
where:
bonds (distance) C4'-P energy: -46.407
bonds (distance) P-C4' energy: -45.778
flat angles C4'-P-C4' energy: -50.251
flat angles P-C4'-P energy: -26.783
tors. eta vs tors. theta energy: -49.795
Dist. restrs. and SS energy: 9.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -585.757198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.757198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.433541 (E_RNA)
where:
Base-Base interactions energy: -431.504
where: short stacking energy: -163.838
Base-Backbone interact. energy: 3.092
local terms energy: -183.021164
where:
bonds (distance) C4'-P energy: -46.298
bonds (distance) P-C4' energy: -55.920
flat angles C4'-P-C4' energy: -28.399
flat angles P-C4'-P energy: -19.770
tors. eta vs tors. theta energy: -32.634
Dist. restrs. and SS energy: 25.676 (S_DIST_RNA)
chem. 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: 0.800000
Total energy: -853.708730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.708730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.658976 (E_RNA)
where:
Base-Base interactions energy: -606.046
where: short stacking energy: -250.798
Base-Backbone interact. energy: -1.635
local terms energy: -285.978054
where:
bonds (distance) C4'-P energy: -50.684
bonds (distance) P-C4' energy: -61.258
flat angles C4'-P-C4' energy: -65.797
flat angles P-C4'-P energy: -43.722
tors. eta vs tors. theta energy: -64.516
Dist. restrs. and SS energy: 39.950 (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: 5
Temperature: 0.861111
Total energy: -976.118902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.118902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.424154 (E_RNA)
where:
Base-Base interactions energy: -704.593
where: short stacking energy: -260.629
Base-Backbone interact. energy: -0.843
local terms energy: -280.988570
where:
bonds (distance) C4'-P energy: -69.117
bonds (distance) P-C4' energy: -54.578
flat angles C4'-P-C4' energy: -55.473
flat angles P-C4'-P energy: -43.604
tors. eta vs tors. theta energy: -58.216
Dist. restrs. and SS energy: 10.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 0.922222
Total energy: -842.880782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.880782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.510192 (E_RNA)
where:
Base-Base interactions energy: -615.010
where: short stacking energy: -214.236
Base-Backbone interact. energy: -2.448
local terms energy: -242.052803
where:
bonds (distance) C4'-P energy: -52.309
bonds (distance) P-C4' energy: -60.883
flat angles C4'-P-C4' energy: -50.659
flat angles P-C4'-P energy: -32.451
tors. eta vs tors. theta energy: -45.752
Dist. restrs. and SS energy: 16.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 0.983333
Total energy: -825.613544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.613544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.425227 (E_RNA)
where:
Base-Base interactions energy: -575.857
where: short stacking energy: -226.388
Base-Backbone interact. energy: 0.404
local terms energy: -265.971895
where:
bonds (distance) C4'-P energy: -59.126
bonds (distance) P-C4' energy: -56.531
flat angles C4'-P-C4' energy: -63.313
flat angles P-C4'-P energy: -38.390
tors. eta vs tors. theta energy: -48.611
Dist. restrs. and SS energy: 15.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 5
Temperature: 1.044444
Total energy: -741.161615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.161615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.631520 (E_RNA)
where:
Base-Base interactions energy: -546.078
where: short stacking energy: -209.975
Base-Backbone interact. energy: -0.537
local terms energy: -236.016076
where:
bonds (distance) C4'-P energy: -51.408
bonds (distance) P-C4' energy: -58.526
flat angles C4'-P-C4' energy: -53.536
flat angles P-C4'-P energy: -24.648
tors. eta vs tors. theta energy: -47.898
Dist. restrs. and SS energy: 41.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 5
Temperature: 1.105556
Total energy: -865.974243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.974243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.364359 (E_RNA)
where:
Base-Base interactions energy: -631.103
where: short stacking energy: -246.802
Base-Backbone interact. energy: 1.548
local terms energy: -252.809888
where:
bonds (distance) C4'-P energy: -44.206
bonds (distance) P-C4' energy: -53.533
flat angles C4'-P-C4' energy: -52.235
flat angles P-C4'-P energy: -41.390
tors. eta vs tors. theta energy: -61.446
Dist. restrs. and SS energy: 16.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 5
Temperature: 1.166667
Total energy: -634.563056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.563056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.851114 (E_RNA)
where:
Base-Base interactions energy: -454.800
where: short stacking energy: -167.322
Base-Backbone interact. energy: -0.333
local terms energy: -230.717404
where:
bonds (distance) C4'-P energy: -49.623
bonds (distance) P-C4' energy: -60.171
flat angles C4'-P-C4' energy: -52.195
flat angles P-C4'-P energy: -38.401
tors. eta vs tors. theta energy: -30.327
Dist. restrs. and SS energy: 51.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 5
Temperature: 1.227778
Total energy: -775.045544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.045544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.288287 (E_RNA)
where:
Base-Base interactions energy: -569.147
where: short stacking energy: -228.630
Base-Backbone interact. energy: -0.546
local terms energy: -218.595345
where:
bonds (distance) C4'-P energy: -32.031
bonds (distance) P-C4' energy: -45.538
flat angles C4'-P-C4' energy: -55.553
flat angles P-C4'-P energy: -28.768
tors. eta vs tors. theta energy: -56.705
Dist. restrs. and SS energy: 13.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 5
Temperature: 1.288889
Total energy: -634.135399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.135399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.236934 (E_RNA)
where:
Base-Base interactions energy: -470.088
where: short stacking energy: -166.671
Base-Backbone interact. energy: -1.733
local terms energy: -195.416306
where:
bonds (distance) C4'-P energy: -37.015
bonds (distance) P-C4' energy: -52.065
flat angles C4'-P-C4' energy: -45.415
flat angles P-C4'-P energy: -28.668
tors. eta vs tors. theta energy: -32.253
Dist. restrs. and SS energy: 33.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -629.498881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.498881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.137731 (E_RNA)
where:
Base-Base interactions energy: -455.100
where: short stacking energy: -174.135
Base-Backbone interact. energy: -1.763
local terms energy: -187.274943
where:
bonds (distance) C4'-P energy: -52.041
bonds (distance) P-C4' energy: -42.401
flat angles C4'-P-C4' energy: -23.722
flat angles P-C4'-P energy: -27.513
tors. eta vs tors. theta energy: -41.598
Dist. restrs. and SS energy: 14.639 (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: 3
=====================================
Write number: 6
Temperature: 0.800000
Total energy: -1001.124064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.124064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.472576 (E_RNA)
where:
Base-Base interactions energy: -727.619
where: short stacking energy: -246.018
Base-Backbone interact. energy: -1.958
local terms energy: -275.896408
where:
bonds (distance) C4'-P energy: -60.259
bonds (distance) P-C4' energy: -54.451
flat angles C4'-P-C4' energy: -55.350
flat angles P-C4'-P energy: -40.036
tors. eta vs tors. theta energy: -65.800
Dist. restrs. and SS energy: 4.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.861111
Total energy: -868.908457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.908457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.492536 (E_RNA)
where:
Base-Base interactions energy: -641.612
where: short stacking energy: -233.415
Base-Backbone interact. energy: 1.286
local terms energy: -260.167179
where:
bonds (distance) C4'-P energy: -57.589
bonds (distance) P-C4' energy: -56.784
flat angles C4'-P-C4' energy: -51.628
flat angles P-C4'-P energy: -48.051
tors. eta vs tors. theta energy: -46.116
Dist. restrs. and SS energy: 31.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 6
Temperature: 0.922222
Total energy: -897.416821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.416821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.827063 (E_RNA)
where:
Base-Base interactions energy: -663.195
where: short stacking energy: -244.775
Base-Backbone interact. energy: 0.402
local terms energy: -244.033794
where:
bonds (distance) C4'-P energy: -63.626
bonds (distance) P-C4' energy: -54.664
flat angles C4'-P-C4' energy: -49.522
flat angles P-C4'-P energy: -36.590
tors. eta vs tors. theta energy: -39.632
Dist. restrs. and SS energy: 9.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 6
Temperature: 0.983333
Total energy: -827.338388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.338388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.249631 (E_RNA)
where:
Base-Base interactions energy: -597.527
where: short stacking energy: -228.252
Base-Backbone interact. energy: -1.130
local terms energy: -246.592291
where:
bonds (distance) C4'-P energy: -50.738
bonds (distance) P-C4' energy: -58.499
flat angles C4'-P-C4' energy: -54.689
flat angles P-C4'-P energy: -38.907
tors. eta vs tors. theta energy: -43.758
Dist. restrs. and SS energy: 17.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 6
Temperature: 1.044444
Total energy: -918.827426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.827426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.333638 (E_RNA)
where:
Base-Base interactions energy: -654.938
where: short stacking energy: -245.803
Base-Backbone interact. energy: -1.020
local terms energy: -276.375592
where:
bonds (distance) C4'-P energy: -61.258
bonds (distance) P-C4' energy: -55.588
flat angles C4'-P-C4' energy: -61.732
flat angles P-C4'-P energy: -36.400
tors. eta vs tors. theta energy: -61.399
Dist. restrs. and SS energy: 13.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 6
Temperature: 1.105556
Total energy: -764.378364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.378364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.081071 (E_RNA)
where:
Base-Base interactions energy: -545.559
where: short stacking energy: -205.088
Base-Backbone interact. energy: 2.156
local terms energy: -256.678030
where:
bonds (distance) C4'-P energy: -57.680
bonds (distance) P-C4' energy: -60.880
flat angles C4'-P-C4' energy: -61.140
flat angles P-C4'-P energy: -29.879
tors. eta vs tors. theta energy: -47.098
Dist. restrs. and SS energy: 35.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 6
Temperature: 1.166667
Total energy: -791.604545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.604545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.792805 (E_RNA)
where:
Base-Base interactions energy: -593.938
where: short stacking energy: -233.741
Base-Backbone interact. energy: -2.179
local terms energy: -206.675023
where:
bonds (distance) C4'-P energy: -42.944
bonds (distance) P-C4' energy: -44.125
flat angles C4'-P-C4' energy: -43.818
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -52.804
Dist. restrs. and SS energy: 11.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 6
Temperature: 1.227778
Total energy: -623.756300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.756300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.978140 (E_RNA)
where:
Base-Base interactions energy: -478.334
where: short stacking energy: -160.541
Base-Backbone interact. energy: 0.397
local terms energy: -198.041135
where:
bonds (distance) C4'-P energy: -45.843
bonds (distance) P-C4' energy: -49.291
flat angles C4'-P-C4' energy: -54.456
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -26.965
Dist. restrs. and SS energy: 52.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 6
Temperature: 1.288889
Total energy: -710.011132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.011132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.011701 (E_RNA)
where:
Base-Base interactions energy: -502.896
where: short stacking energy: -189.331
Base-Backbone interact. energy: -1.347
local terms energy: -220.768258
where:
bonds (distance) C4'-P energy: -39.965
bonds (distance) P-C4' energy: -55.297
flat angles C4'-P-C4' energy: -48.813
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -52.476
Dist. restrs. and SS energy: 15.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -664.625689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.625689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.010701 (E_RNA)
where:
Base-Base interactions energy: -509.200
where: short stacking energy: -189.020
Base-Backbone interact. energy: -1.209
local terms energy: -189.601913
where:
bonds (distance) C4'-P energy: -34.316
bonds (distance) P-C4' energy: -52.303
flat angles C4'-P-C4' energy: -34.063
flat angles P-C4'-P energy: -29.075
tors. eta vs tors. theta energy: -39.845
Dist. restrs. and SS energy: 35.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.800000
Total energy: -1014.841474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.841474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.795981 (E_RNA)
where:
Base-Base interactions energy: -745.705
where: short stacking energy: -279.058
Base-Backbone interact. energy: -1.179
local terms energy: -273.912557
where:
bonds (distance) C4'-P energy: -56.917
bonds (distance) P-C4' energy: -61.264
flat angles C4'-P-C4' energy: -51.035
flat angles P-C4'-P energy: -44.671
tors. eta vs tors. theta energy: -60.027
Dist. restrs. and SS energy: 5.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 7
Temperature: 0.861111
Total energy: -960.021621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.021621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.149228 (E_RNA)
where:
Base-Base interactions energy: -695.444
where: short stacking energy: -255.422
Base-Backbone interact. energy: -1.413
local terms energy: -273.292114
where:
bonds (distance) C4'-P energy: -52.269
bonds (distance) P-C4' energy: -59.338
flat angles C4'-P-C4' energy: -58.516
flat angles P-C4'-P energy: -44.232
tors. eta vs tors. theta energy: -58.937
Dist. restrs. and SS energy: 10.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 7
Temperature: 0.922222
Total energy: -865.041915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.041915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.547275 (E_RNA)
where:
Base-Base interactions energy: -644.057
where: short stacking energy: -225.728
Base-Backbone interact. energy: -0.755
local terms energy: -251.734599
where:
bonds (distance) C4'-P energy: -51.665
bonds (distance) P-C4' energy: -56.256
flat angles C4'-P-C4' energy: -56.519
flat angles P-C4'-P energy: -41.704
tors. eta vs tors. theta energy: -45.591
Dist. restrs. and SS energy: 31.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 7
Temperature: 0.983333
Total energy: -942.409977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.409977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.906295 (E_RNA)
where:
Base-Base interactions energy: -667.340
where: short stacking energy: -260.236
Base-Backbone interact. energy: -2.149
local terms energy: -281.417384
where:
bonds (distance) C4'-P energy: -54.551
bonds (distance) P-C4' energy: -60.979
flat angles C4'-P-C4' energy: -53.971
flat angles P-C4'-P energy: -44.463
tors. eta vs tors. theta energy: -67.453
Dist. restrs. and SS energy: 8.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 7
Temperature: 1.044444
Total energy: -841.740192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.740192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.708712 (E_RNA)
where:
Base-Base interactions energy: -588.243
where: short stacking energy: -234.796
Base-Backbone interact. energy: -0.771
local terms energy: -274.694101
where:
bonds (distance) C4'-P energy: -51.090
bonds (distance) P-C4' energy: -54.144
flat angles C4'-P-C4' energy: -66.051
flat angles P-C4'-P energy: -49.261
tors. eta vs tors. theta energy: -54.149
Dist. restrs. and SS energy: 21.969 (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: 8
=====================================
Write number: 7
Temperature: 1.105556
Total energy: -878.795986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.795986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.752225 (E_RNA)
where:
Base-Base interactions energy: -631.710
where: short stacking energy: -245.781
Base-Backbone interact. energy: -0.540
local terms energy: -258.503026
where:
bonds (distance) C4'-P energy: -49.742
bonds (distance) P-C4' energy: -51.995
flat angles C4'-P-C4' energy: -55.022
flat angles P-C4'-P energy: -42.317
tors. eta vs tors. theta energy: -59.427
Dist. restrs. and SS energy: 11.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 7
Temperature: 1.166667
Total energy: -725.412988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.412988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.417933 (E_RNA)
where:
Base-Base interactions energy: -551.732
where: short stacking energy: -200.624
Base-Backbone interact. energy: 1.341
local terms energy: -210.027017
where:
bonds (distance) C4'-P energy: -44.098
bonds (distance) P-C4' energy: -48.789
flat angles C4'-P-C4' energy: -43.499
flat angles P-C4'-P energy: -34.358
tors. eta vs tors. theta energy: -39.283
Dist. restrs. and SS energy: 35.005 (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: 10
=====================================
Write number: 7
Temperature: 1.227778
Total energy: -822.134157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.134157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.372619 (E_RNA)
where:
Base-Base interactions energy: -598.977
where: short stacking energy: -226.648
Base-Backbone interact. energy: -2.296
local terms energy: -229.099440
where:
bonds (distance) C4'-P energy: -48.415
bonds (distance) P-C4' energy: -44.543
flat angles C4'-P-C4' energy: -49.975
flat angles P-C4'-P energy: -29.884
tors. eta vs tors. theta energy: -56.283
Dist. restrs. and SS energy: 8.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 7
Temperature: 1.288889
Total energy: -597.462062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.462062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.628340 (E_RNA)
where:
Base-Base interactions energy: -456.234
where: short stacking energy: -158.119
Base-Backbone interact. energy: -1.160
local terms energy: -193.233563
where:
bonds (distance) C4'-P energy: -49.924
bonds (distance) P-C4' energy: -51.864
flat angles C4'-P-C4' energy: -32.485
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -34.361
Dist. restrs. and SS energy: 53.166 (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: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -661.686002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.686002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.372668 (E_RNA)
where:
Base-Base interactions energy: -483.114
where: short stacking energy: -187.079
Base-Backbone interact. energy: -1.006
local terms energy: -208.252958
where:
bonds (distance) C4'-P energy: -57.032
bonds (distance) P-C4' energy: -46.431
flat angles C4'-P-C4' energy: -48.828
flat angles P-C4'-P energy: -17.451
tors. eta vs tors. theta energy: -38.511
Dist. restrs. and SS energy: 30.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 8
Temperature: 0.800000
Total energy: -1016.872851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.872851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.597119 (E_RNA)
where:
Base-Base interactions energy: -727.757
where: short stacking energy: -252.258
Base-Backbone interact. energy: 1.860
local terms energy: -294.699401
where:
bonds (distance) C4'-P energy: -64.254
bonds (distance) P-C4' energy: -61.129
flat angles C4'-P-C4' energy: -60.586
flat angles P-C4'-P energy: -44.472
tors. eta vs tors. theta energy: -64.258
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: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.861111
Total energy: -985.440011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.440011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.011100 (E_RNA)
where:
Base-Base interactions energy: -723.783
where: short stacking energy: -270.786
Base-Backbone interact. energy: -0.602
local terms energy: -268.625592
where:
bonds (distance) C4'-P energy: -58.028
bonds (distance) P-C4' energy: -53.100
flat angles C4'-P-C4' energy: -59.944
flat angles P-C4'-P energy: -43.113
tors. eta vs tors. theta energy: -54.441
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: 3, replica: 9
=====================================
Write number: 8
Temperature: 0.922222
Total energy: -974.491269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.491269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.807057 (E_RNA)
where:
Base-Base interactions energy: -699.822
where: short stacking energy: -277.989
Base-Backbone interact. energy: 3.025
local terms energy: -285.009988
where:
bonds (distance) C4'-P energy: -51.789
bonds (distance) P-C4' energy: -59.652
flat angles C4'-P-C4' energy: -63.225
flat angles P-C4'-P energy: -38.276
tors. eta vs tors. theta energy: -72.069
Dist. restrs. and SS energy: 7.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 8
Temperature: 0.983333
Total energy: -879.875374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.875374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.434811 (E_RNA)
where:
Base-Base interactions energy: -619.291
where: short stacking energy: -241.103
Base-Backbone interact. energy: -0.541
local terms energy: -272.602324
where:
bonds (distance) C4'-P energy: -51.844
bonds (distance) P-C4' energy: -60.290
flat angles C4'-P-C4' energy: -56.585
flat angles P-C4'-P energy: -48.855
tors. eta vs tors. theta energy: -55.028
Dist. restrs. and SS energy: 12.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 8
Temperature: 1.044444
Total energy: -914.885323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.885323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.841916 (E_RNA)
where:
Base-Base interactions energy: -668.485
where: short stacking energy: -271.453
Base-Backbone interact. energy: -0.793
local terms energy: -258.564018
where:
bonds (distance) C4'-P energy: -55.593
bonds (distance) P-C4' energy: -51.018
flat angles C4'-P-C4' energy: -54.859
flat angles P-C4'-P energy: -32.761
tors. eta vs tors. theta energy: -64.333
Dist. restrs. and SS energy: 12.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 8
Temperature: 1.105556
Total energy: -862.882594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.882594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.121580 (E_RNA)
where:
Base-Base interactions energy: -610.845
where: short stacking energy: -235.787
Base-Backbone interact. energy: -0.891
local terms energy: -261.385815
where:
bonds (distance) C4'-P energy: -46.412
bonds (distance) P-C4' energy: -54.692
flat angles C4'-P-C4' energy: -63.266
flat angles P-C4'-P energy: -35.676
tors. eta vs tors. theta energy: -61.340
Dist. restrs. and SS energy: 10.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 8
Temperature: 1.166667
Total energy: -894.094835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.094835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.619505 (E_RNA)
where:
Base-Base interactions energy: -651.575
where: short stacking energy: -242.043
Base-Backbone interact. energy: -1.844
local terms energy: -244.200316
where:
bonds (distance) C4'-P energy: -53.223
bonds (distance) P-C4' energy: -41.099
flat angles C4'-P-C4' energy: -58.607
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -67.633
Dist. restrs. and SS energy: 3.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 8
Temperature: 1.227778
Total energy: -791.427705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.427705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.682527 (E_RNA)
where:
Base-Base interactions energy: -572.501
where: short stacking energy: -206.787
Base-Backbone interact. energy: 0.789
local terms energy: -233.970407
where:
bonds (distance) C4'-P energy: -45.339
bonds (distance) P-C4' energy: -51.963
flat angles C4'-P-C4' energy: -48.768
flat angles P-C4'-P energy: -44.981
tors. eta vs tors. theta energy: -42.919
Dist. restrs. and SS energy: 14.255 (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: 6
=====================================
Write number: 8
Temperature: 1.288889
Total energy: -673.089820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.089820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.595189 (E_RNA)
where:
Base-Base interactions energy: -491.719
where: short stacking energy: -187.318
Base-Backbone interact. energy: -0.776
local terms energy: -223.100339
where:
bonds (distance) C4'-P energy: -46.166
bonds (distance) P-C4' energy: -47.016
flat angles C4'-P-C4' energy: -59.451
flat angles P-C4'-P energy: -32.730
tors. eta vs tors. theta energy: -37.737
Dist. restrs. and SS energy: 42.505 (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: 5
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -509.423372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.423372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.898959 (E_RNA)
where:
Base-Base interactions energy: -369.924
where: short stacking energy: -132.209
Base-Backbone interact. energy: -1.875
local terms energy: -178.099721
where:
bonds (distance) C4'-P energy: -45.458
bonds (distance) P-C4' energy: -41.763
flat angles C4'-P-C4' energy: -38.074
flat angles P-C4'-P energy: -25.353
tors. eta vs tors. theta energy: -27.452
Dist. restrs. and SS energy: 40.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 9
Temperature: 0.800000
Total energy: -1017.631821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.631821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.660952 (E_RNA)
where:
Base-Base interactions energy: -744.997
where: short stacking energy: -246.748
Base-Backbone interact. energy: -1.598
local terms energy: -276.066333
where:
bonds (distance) C4'-P energy: -59.444
bonds (distance) P-C4' energy: -64.751
flat angles C4'-P-C4' energy: -57.037
flat angles P-C4'-P energy: -38.515
tors. eta vs tors. theta energy: -56.320
Dist. restrs. and SS energy: 5.029 (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: 1
=====================================
Write number: 9
Temperature: 0.861111
Total energy: -971.278809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.278809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.320813 (E_RNA)
where:
Base-Base interactions energy: -709.791
where: short stacking energy: -265.108
Base-Backbone interact. energy: -1.396
local terms energy: -271.133267
where:
bonds (distance) C4'-P energy: -57.119
bonds (distance) P-C4' energy: -58.454
flat angles C4'-P-C4' energy: -62.808
flat angles P-C4'-P energy: -37.329
tors. eta vs tors. theta energy: -55.423
Dist. restrs. and SS energy: 11.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 9
Temperature: 0.922222
Total energy: -978.028129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.028129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.581265 (E_RNA)
where:
Base-Base interactions energy: -693.894
where: short stacking energy: -274.527
Base-Backbone interact. energy: -0.222
local terms energy: -287.464980
where:
bonds (distance) C4'-P energy: -60.964
bonds (distance) P-C4' energy: -49.875
flat angles C4'-P-C4' energy: -63.028
flat angles P-C4'-P energy: -41.218
tors. eta vs tors. theta energy: -72.380
Dist. restrs. and SS energy: 3.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 9
Temperature: 0.983333
Total energy: -935.182842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.182842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.477577 (E_RNA)
where:
Base-Base interactions energy: -667.560
where: short stacking energy: -267.245
Base-Backbone interact. energy: -2.083
local terms energy: -274.834484
where:
bonds (distance) C4'-P energy: -48.270
bonds (distance) P-C4' energy: -51.496
flat angles C4'-P-C4' energy: -69.665
flat angles P-C4'-P energy: -39.412
tors. eta vs tors. theta energy: -65.992
Dist. restrs. and SS energy: 9.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 9
Temperature: 1.044444
Total energy: -868.799402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.799402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.188607 (E_RNA)
where:
Base-Base interactions energy: -626.333
where: short stacking energy: -221.308
Base-Backbone interact. energy: 0.270
local terms energy: -252.125803
where:
bonds (distance) C4'-P energy: -54.936
bonds (distance) P-C4' energy: -51.461
flat angles C4'-P-C4' energy: -60.250
flat angles P-C4'-P energy: -34.533
tors. eta vs tors. theta energy: -50.946
Dist. restrs. and SS energy: 9.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 9
Temperature: 1.105556
Total energy: -919.174595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.174595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.569651 (E_RNA)
where:
Base-Base interactions energy: -669.133
where: short stacking energy: -262.968
Base-Backbone interact. energy: 3.972
local terms energy: -261.408781
where:
bonds (distance) C4'-P energy: -36.394
bonds (distance) P-C4' energy: -55.969
flat angles C4'-P-C4' energy: -62.406
flat angles P-C4'-P energy: -35.859
tors. eta vs tors. theta energy: -70.781
Dist. restrs. and SS energy: 7.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 9
Temperature: 1.166667
Total energy: -803.463683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.463683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.081159 (E_RNA)
where:
Base-Base interactions energy: -559.129
where: short stacking energy: -224.398
Base-Backbone interact. energy: -0.249
local terms energy: -260.703457
where:
bonds (distance) C4'-P energy: -54.937
bonds (distance) P-C4' energy: -50.193
flat angles C4'-P-C4' energy: -54.677
flat angles P-C4'-P energy: -39.440
tors. eta vs tors. theta energy: -61.456
Dist. restrs. and SS energy: 16.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 9
Temperature: 1.227778
Total energy: -855.236584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.236584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.746821 (E_RNA)
where:
Base-Base interactions energy: -613.714
where: short stacking energy: -220.234
Base-Backbone interact. energy: -2.064
local terms energy: -248.968927
where:
bonds (distance) C4'-P energy: -57.308
bonds (distance) P-C4' energy: -47.920
flat angles C4'-P-C4' energy: -58.326
flat angles P-C4'-P energy: -30.730
tors. eta vs tors. theta energy: -54.686
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: 9, replica: 6
=====================================
Write number: 9
Temperature: 1.288889
Total energy: -689.892385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.892385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.591235 (E_RNA)
where:
Base-Base interactions energy: -494.119
where: short stacking energy: -189.174
Base-Backbone interact. energy: 0.963
local terms energy: -226.435519
where:
bonds (distance) C4'-P energy: -54.800
bonds (distance) P-C4' energy: -45.578
flat angles C4'-P-C4' energy: -40.432
flat angles P-C4'-P energy: -31.293
tors. eta vs tors. theta energy: -54.332
Dist. restrs. and SS energy: 29.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -544.740347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.740347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.434571 (E_RNA)
where:
Base-Base interactions energy: -383.468
where: short stacking energy: -149.916
Base-Backbone interact. energy: -1.940
local terms energy: -204.026949
where:
bonds (distance) C4'-P energy: -43.163
bonds (distance) P-C4' energy: -54.192
flat angles C4'-P-C4' energy: -36.894
flat angles P-C4'-P energy: -38.924
tors. eta vs tors. theta energy: -30.853
Dist. restrs. and SS energy: 44.694 (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: 3
=====================================
Write number: 10
Temperature: 0.800000
Total energy: -1025.986951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.986951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.786848 (E_RNA)
where:
Base-Base interactions energy: -747.887
where: short stacking energy: -257.946
Base-Backbone interact. energy: 2.511
local terms energy: -284.410581
where:
bonds (distance) C4'-P energy: -62.689
bonds (distance) P-C4' energy: -66.806
flat angles C4'-P-C4' energy: -54.171
flat angles P-C4'-P energy: -42.097
tors. eta vs tors. theta energy: -58.646
Dist. restrs. and SS energy: 3.800 (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: 1
=====================================
Write number: 10
Temperature: 0.861111
Total energy: -968.717671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.717671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.208605 (E_RNA)
where:
Base-Base interactions energy: -704.977
where: short stacking energy: -265.745
Base-Backbone interact. energy: -2.542
local terms energy: -269.689587
where:
bonds (distance) C4'-P energy: -51.555
bonds (distance) P-C4' energy: -61.426
flat angles C4'-P-C4' energy: -57.900
flat angles P-C4'-P energy: -39.129
tors. eta vs tors. theta energy: -59.679
Dist. restrs. and SS energy: 8.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 10
Temperature: 0.922222
Total energy: -988.482831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.482831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.708329 (E_RNA)
where:
Base-Base interactions energy: -716.002
where: short stacking energy: -282.612
Base-Backbone interact. energy: 4.347
local terms energy: -279.053117
where:
bonds (distance) C4'-P energy: -46.777
bonds (distance) P-C4' energy: -50.132
flat angles C4'-P-C4' energy: -64.891
flat angles P-C4'-P energy: -42.823
tors. eta vs tors. theta energy: -74.430
Dist. restrs. and SS energy: 2.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 10
Temperature: 0.983333
Total energy: -965.552829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.552829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.396521 (E_RNA)
where:
Base-Base interactions energy: -709.389
where: short stacking energy: -265.968
Base-Backbone interact. energy: -0.618
local terms energy: -258.389975
where:
bonds (distance) C4'-P energy: -43.338
bonds (distance) P-C4' energy: -52.995
flat angles C4'-P-C4' energy: -62.200
flat angles P-C4'-P energy: -33.590
tors. eta vs tors. theta energy: -66.267
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: 5, replica: 10
=====================================
Write number: 10
Temperature: 1.044444
Total energy: -949.473903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.473903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.378850 (E_RNA)
where:
Base-Base interactions energy: -693.120
where: short stacking energy: -246.487
Base-Backbone interact. energy: -1.462
local terms energy: -259.797126
where:
bonds (distance) C4'-P energy: -52.357
bonds (distance) P-C4' energy: -55.791
flat angles C4'-P-C4' energy: -56.185
flat angles P-C4'-P energy: -37.077
tors. eta vs tors. theta energy: -58.386
Dist. restrs. and SS energy: 4.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 10
Temperature: 1.105556
Total energy: -870.136540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.136540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.692460 (E_RNA)
where:
Base-Base interactions energy: -632.809
where: short stacking energy: -240.602
Base-Backbone interact. energy: -1.811
local terms energy: -244.071998
where:
bonds (distance) C4'-P energy: -40.836
bonds (distance) P-C4' energy: -58.049
flat angles C4'-P-C4' energy: -60.089
flat angles P-C4'-P energy: -36.244
tors. eta vs tors. theta energy: -48.854
Dist. restrs. and SS energy: 8.556 (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: 4
=====================================
Write number: 10
Temperature: 1.166667
Total energy: -890.421264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.421264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.761116 (E_RNA)
where:
Base-Base interactions energy: -649.024
where: short stacking energy: -237.576
Base-Backbone interact. energy: -0.190
local terms energy: -252.547455
where:
bonds (distance) C4'-P energy: -41.977
bonds (distance) P-C4' energy: -49.377
flat angles C4'-P-C4' energy: -63.664
flat angles P-C4'-P energy: -39.130
tors. eta vs tors. theta energy: -58.400
Dist. restrs. and SS energy: 11.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 10
Temperature: 1.227778
Total energy: -796.056919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.056919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.660164 (E_RNA)
where:
Base-Base interactions energy: -571.316
where: short stacking energy: -224.082
Base-Backbone interact. energy: 0.065
local terms energy: -244.408571
where:
bonds (distance) C4'-P energy: -40.748
bonds (distance) P-C4' energy: -57.058
flat angles C4'-P-C4' energy: -53.169
flat angles P-C4'-P energy: -36.802
tors. eta vs tors. theta energy: -56.631
Dist. restrs. and SS energy: 19.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 10
Temperature: 1.288889
Total energy: -731.687298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.687298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.578343 (E_RNA)
where:
Base-Base interactions energy: -534.198
where: short stacking energy: -195.158
Base-Backbone interact. energy: -1.257
local terms energy: -229.124270
where:
bonds (distance) C4'-P energy: -46.375
bonds (distance) P-C4' energy: -54.106
flat angles C4'-P-C4' energy: -53.660
flat angles P-C4'-P energy: -28.376
tors. eta vs tors. theta energy: -46.607
Dist. restrs. and SS energy: 32.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -576.114667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.114667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.482382 (E_RNA)
where:
Base-Base interactions energy: -416.781
where: short stacking energy: -163.783
Base-Backbone interact. energy: -0.966
local terms energy: -210.734835
where:
bonds (distance) C4'-P energy: -41.403
bonds (distance) P-C4' energy: -43.227
flat angles C4'-P-C4' energy: -45.080
flat angles P-C4'-P energy: -30.215
tors. eta vs tors. theta energy: -50.810
Dist. restrs. and SS energy: 52.368 (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: 3
=====================================
Write number: 11
Temperature: 0.800000
Total energy: -1058.754120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.754120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.384787 (E_RNA)
where:
Base-Base interactions energy: -769.365
where: short stacking energy: -264.891
Base-Backbone interact. energy: -2.715
local terms energy: -293.304161
where:
bonds (distance) C4'-P energy: -64.475
bonds (distance) P-C4' energy: -60.711
flat angles C4'-P-C4' energy: -66.645
flat angles P-C4'-P energy: -43.515
tors. eta vs tors. theta energy: -57.958
Dist. restrs. and SS energy: 6.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 11
Temperature: 0.861111
Total energy: -985.803784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.803784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.743546 (E_RNA)
where:
Base-Base interactions energy: -711.236
where: short stacking energy: -268.047
Base-Backbone interact. energy: 0.608
local terms energy: -283.115679
where:
bonds (distance) C4'-P energy: -58.729
bonds (distance) P-C4' energy: -62.711
flat angles C4'-P-C4' energy: -56.284
flat angles P-C4'-P energy: -40.278
tors. eta vs tors. theta energy: -65.112
Dist. restrs. and SS energy: 7.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 11
Temperature: 0.922222
Total energy: -1007.034099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.034099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.755516 (E_RNA)
where:
Base-Base interactions energy: -712.236
where: short stacking energy: -265.294
Base-Backbone interact. energy: 0.070
local terms energy: -296.589690
where:
bonds (distance) C4'-P energy: -53.949
bonds (distance) P-C4' energy: -64.741
flat angles C4'-P-C4' energy: -56.667
flat angles P-C4'-P energy: -50.688
tors. eta vs tors. theta energy: -70.544
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 11
Temperature: 0.983333
Total energy: -971.019332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.019332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.436165 (E_RNA)
where:
Base-Base interactions energy: -704.315
where: short stacking energy: -275.265
Base-Backbone interact. energy: -2.527
local terms energy: -266.594507
where:
bonds (distance) C4'-P energy: -46.891
bonds (distance) P-C4' energy: -61.987
flat angles C4'-P-C4' energy: -54.206
flat angles P-C4'-P energy: -33.866
tors. eta vs tors. theta energy: -69.645
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: 5, replica: 10
=====================================
Write number: 11
Temperature: 1.044444
Total energy: -934.489149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.489149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.836355 (E_RNA)
where:
Base-Base interactions energy: -676.921
where: short stacking energy: -259.290
Base-Backbone interact. energy: -1.328
local terms energy: -257.587337
where:
bonds (distance) C4'-P energy: -52.326
bonds (distance) P-C4' energy: -50.721
flat angles C4'-P-C4' energy: -58.763
flat angles P-C4'-P energy: -34.317
tors. eta vs tors. theta energy: -61.461
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 11
Temperature: 1.105556
Total energy: -892.670426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.670426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.388099 (E_RNA)
where:
Base-Base interactions energy: -625.038
where: short stacking energy: -253.973
Base-Backbone interact. energy: 1.133
local terms energy: -279.483246
where:
bonds (distance) C4'-P energy: -58.449
bonds (distance) P-C4' energy: -58.596
flat angles C4'-P-C4' energy: -67.675
flat angles P-C4'-P energy: -35.757
tors. eta vs tors. theta energy: -59.006
Dist. restrs. and SS energy: 10.718 (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: 4
=====================================
Write number: 11
Temperature: 1.166667
Total energy: -902.509975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.509975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.673240 (E_RNA)
where:
Base-Base interactions energy: -658.733
where: short stacking energy: -247.879
Base-Backbone interact. energy: -1.695
local terms energy: -254.245501
where:
bonds (distance) C4'-P energy: -54.825
bonds (distance) P-C4' energy: -41.330
flat angles C4'-P-C4' energy: -54.178
flat angles P-C4'-P energy: -46.230
tors. eta vs tors. theta energy: -57.682
Dist. restrs. and SS energy: 12.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 11
Temperature: 1.227778
Total energy: -823.851424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.851424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.002923 (E_RNA)
where:
Base-Base interactions energy: -586.317
where: short stacking energy: -224.396
Base-Backbone interact. energy: -1.195
local terms energy: -246.491460
where:
bonds (distance) C4'-P energy: -47.848
bonds (distance) P-C4' energy: -37.357
flat angles C4'-P-C4' energy: -58.032
flat angles P-C4'-P energy: -41.714
tors. eta vs tors. theta energy: -61.540
Dist. restrs. and SS energy: 10.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 11
Temperature: 1.288889
Total energy: -723.769884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.769884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.186203 (E_RNA)
where:
Base-Base interactions energy: -548.279
where: short stacking energy: -208.363
Base-Backbone interact. energy: 1.943
local terms energy: -208.850666
where:
bonds (distance) C4'-P energy: -40.704
bonds (distance) P-C4' energy: -53.016
flat angles C4'-P-C4' energy: -49.798
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -43.328
Dist. restrs. and SS energy: 31.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -618.921533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.921533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.621013 (E_RNA)
where:
Base-Base interactions energy: -425.923
where: short stacking energy: -150.035
Base-Backbone interact. energy: 1.929
local terms energy: -216.626815
where:
bonds (distance) C4'-P energy: -51.062
bonds (distance) P-C4' energy: -55.730
flat angles C4'-P-C4' energy: -40.453
flat angles P-C4'-P energy: -31.027
tors. eta vs tors. theta energy: -38.354
Dist. restrs. and SS energy: 21.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 12
Temperature: 0.800000
Total energy: -1040.414727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.414727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.412741 (E_RNA)
where:
Base-Base interactions energy: -777.225
where: short stacking energy: -266.970
Base-Backbone interact. energy: -3.185
local terms energy: -265.002699
where:
bonds (distance) C4'-P energy: -50.235
bonds (distance) P-C4' energy: -50.252
flat angles C4'-P-C4' energy: -64.592
flat angles P-C4'-P energy: -41.692
tors. eta vs tors. theta energy: -58.232
Dist. restrs. and SS energy: 4.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 12
Temperature: 0.861111
Total energy: -1003.496239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.496239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.847268 (E_RNA)
where:
Base-Base interactions energy: -712.311
where: short stacking energy: -274.915
Base-Backbone interact. energy: -2.481
local terms energy: -296.054793
where:
bonds (distance) C4'-P energy: -60.529
bonds (distance) P-C4' energy: -61.747
flat angles C4'-P-C4' energy: -67.437
flat angles P-C4'-P energy: -40.429
tors. eta vs tors. theta energy: -65.912
Dist. restrs. and SS energy: 7.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 12
Temperature: 0.922222
Total energy: -995.555320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.555320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.686391 (E_RNA)
where:
Base-Base interactions energy: -719.294
where: short stacking energy: -264.205
Base-Backbone interact. energy: 1.136
local terms energy: -278.528697
where:
bonds (distance) C4'-P energy: -51.975
bonds (distance) P-C4' energy: -56.784
flat angles C4'-P-C4' energy: -60.701
flat angles P-C4'-P energy: -35.223
tors. eta vs tors. theta energy: -73.846
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: 4, replica: 8
=====================================
Write number: 12
Temperature: 0.983333
Total energy: -953.515683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.515683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.575921 (E_RNA)
where:
Base-Base interactions energy: -680.789
where: short stacking energy: -257.733
Base-Backbone interact. energy: 2.851
local terms energy: -281.638019
where:
bonds (distance) C4'-P energy: -59.213
bonds (distance) P-C4' energy: -57.674
flat angles C4'-P-C4' energy: -61.182
flat angles P-C4'-P energy: -39.753
tors. eta vs tors. theta energy: -63.817
Dist. restrs. and SS energy: 6.060 (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: 10
=====================================
Write number: 12
Temperature: 1.044444
Total energy: -950.425021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.425021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.638958 (E_RNA)
where:
Base-Base interactions energy: -661.075
where: short stacking energy: -252.213
Base-Backbone interact. energy: -1.590
local terms energy: -290.973347
where:
bonds (distance) C4'-P energy: -64.488
bonds (distance) P-C4' energy: -59.187
flat angles C4'-P-C4' energy: -57.584
flat angles P-C4'-P energy: -45.584
tors. eta vs tors. theta energy: -64.131
Dist. restrs. and SS energy: 3.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 12
Temperature: 1.105556
Total energy: -856.099660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.099660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.280111 (E_RNA)
where:
Base-Base interactions energy: -630.914
where: short stacking energy: -226.844
Base-Backbone interact. energy: 0.296
local terms energy: -233.662378
where:
bonds (distance) C4'-P energy: -52.403
bonds (distance) P-C4' energy: -46.484
flat angles C4'-P-C4' energy: -56.150
flat angles P-C4'-P energy: -28.022
tors. eta vs tors. theta energy: -50.604
Dist. restrs. and SS energy: 8.180 (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: 12
Temperature: 1.166667
Total energy: -905.090347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.090347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.870708 (E_RNA)
where:
Base-Base interactions energy: -659.886
where: short stacking energy: -237.831
Base-Backbone interact. energy: -3.551
local terms energy: -252.434270
where:
bonds (distance) C4'-P energy: -52.396
bonds (distance) P-C4' energy: -48.367
flat angles C4'-P-C4' energy: -58.377
flat angles P-C4'-P energy: -36.307
tors. eta vs tors. theta energy: -56.987
Dist. restrs. and SS energy: 10.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 12
Temperature: 1.227778
Total energy: -885.875685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.875685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.567319 (E_RNA)
where:
Base-Base interactions energy: -635.227
where: short stacking energy: -251.626
Base-Backbone interact. energy: -0.421
local terms energy: -258.919397
where:
bonds (distance) C4'-P energy: -53.144
bonds (distance) P-C4' energy: -50.138
flat angles C4'-P-C4' energy: -53.597
flat angles P-C4'-P energy: -36.741
tors. eta vs tors. theta energy: -65.299
Dist. restrs. and SS energy: 8.692 (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: 5
=====================================
Write number: 12
Temperature: 1.288889
Total energy: -680.391617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.391617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.921951 (E_RNA)
where:
Base-Base interactions energy: -500.424
where: short stacking energy: -177.672
Base-Backbone interact. energy: -1.677
local terms energy: -211.821184
where:
bonds (distance) C4'-P energy: -36.175
bonds (distance) P-C4' energy: -40.587
flat angles C4'-P-C4' energy: -48.453
flat angles P-C4'-P energy: -37.213
tors. eta vs tors. theta energy: -49.393
Dist. restrs. and SS energy: 33.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -765.135363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.135363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.436900 (E_RNA)
where:
Base-Base interactions energy: -573.360
where: short stacking energy: -222.183
Base-Backbone interact. energy: -2.002
local terms energy: -218.074577
where:
bonds (distance) C4'-P energy: -38.766
bonds (distance) P-C4' energy: -56.531
flat angles C4'-P-C4' energy: -39.263
flat angles P-C4'-P energy: -31.774
tors. eta vs tors. theta energy: -51.740
Dist. restrs. and SS energy: 28.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 13
Temperature: 0.800000
Total energy: -1027.656016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.656016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.422773 (E_RNA)
where:
Base-Base interactions energy: -756.406
where: short stacking energy: -269.353
Base-Backbone interact. energy: -1.128
local terms energy: -272.888438
where:
bonds (distance) C4'-P energy: -57.854
bonds (distance) P-C4' energy: -59.111
flat angles C4'-P-C4' energy: -57.516
flat angles P-C4'-P energy: -35.898
tors. eta vs tors. theta energy: -62.510
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 13
Temperature: 0.861111
Total energy: -1029.447994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.447994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.752263 (E_RNA)
where:
Base-Base interactions energy: -735.026
where: short stacking energy: -277.279
Base-Backbone interact. energy: -0.619
local terms energy: -297.106631
where:
bonds (distance) C4'-P energy: -57.332
bonds (distance) P-C4' energy: -66.014
flat angles C4'-P-C4' energy: -53.216
flat angles P-C4'-P energy: -49.561
tors. eta vs tors. theta energy: -70.985
Dist. restrs. and SS energy: 3.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 13
Temperature: 0.922222
Total energy: -992.674353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.674353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.428188 (E_RNA)
where:
Base-Base interactions energy: -722.585
where: short stacking energy: -264.952
Base-Backbone interact. energy: -1.211
local terms energy: -277.632274
where:
bonds (distance) C4'-P energy: -51.697
bonds (distance) P-C4' energy: -60.800
flat angles C4'-P-C4' energy: -64.920
flat angles P-C4'-P energy: -38.593
tors. eta vs tors. theta energy: -61.623
Dist. restrs. and SS energy: 8.754 (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: 10
=====================================
Write number: 13
Temperature: 0.983333
Total energy: -996.447884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.447884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.020346 (E_RNA)
where:
Base-Base interactions energy: -706.893
where: short stacking energy: -273.447
Base-Backbone interact. energy: -2.155
local terms energy: -288.972524
where:
bonds (distance) C4'-P energy: -56.426
bonds (distance) P-C4' energy: -60.947
flat angles C4'-P-C4' energy: -55.599
flat angles P-C4'-P energy: -44.056
tors. eta vs tors. theta energy: -71.945
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 13
Temperature: 1.044444
Total energy: -936.666349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.666349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.171004 (E_RNA)
where:
Base-Base interactions energy: -667.901
where: short stacking energy: -258.401
Base-Backbone interact. energy: -0.499
local terms energy: -272.770181
where:
bonds (distance) C4'-P energy: -50.619
bonds (distance) P-C4' energy: -58.888
flat angles C4'-P-C4' energy: -55.517
flat angles P-C4'-P energy: -43.317
tors. eta vs tors. theta energy: -64.429
Dist. restrs. and SS energy: 4.505 (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: 4
=====================================
Write number: 13
Temperature: 1.105556
Total energy: -915.915487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.915487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.050172 (E_RNA)
where:
Base-Base interactions energy: -659.505
where: short stacking energy: -231.348
Base-Backbone interact. energy: 2.268
local terms energy: -264.812850
where:
bonds (distance) C4'-P energy: -54.408
bonds (distance) P-C4' energy: -62.783
flat angles C4'-P-C4' energy: -55.827
flat angles P-C4'-P energy: -39.875
tors. eta vs tors. theta energy: -51.920
Dist. restrs. and SS energy: 6.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 13
Temperature: 1.166667
Total energy: -850.415270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.415270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.665832 (E_RNA)
where:
Base-Base interactions energy: -609.059
where: short stacking energy: -225.240
Base-Backbone interact. energy: -2.149
local terms energy: -243.458129
where:
bonds (distance) C4'-P energy: -53.578
bonds (distance) P-C4' energy: -44.666
flat angles C4'-P-C4' energy: -49.379
flat angles P-C4'-P energy: -37.500
tors. eta vs tors. theta energy: -58.334
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: 8, replica: 7
=====================================
Write number: 13
Temperature: 1.227778
Total energy: -874.991463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.991463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.924521 (E_RNA)
where:
Base-Base interactions energy: -637.769
where: short stacking energy: -232.193
Base-Backbone interact. energy: 1.514
local terms energy: -242.669688
where:
bonds (distance) C4'-P energy: -49.158
bonds (distance) P-C4' energy: -44.269
flat angles C4'-P-C4' energy: -50.720
flat angles P-C4'-P energy: -35.441
tors. eta vs tors. theta energy: -63.081
Dist. restrs. and SS energy: 3.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 13
Temperature: 1.288889
Total energy: -643.134349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.134349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.719789 (E_RNA)
where:
Base-Base interactions energy: -459.356
where: short stacking energy: -174.249
Base-Backbone interact. energy: 0.835
local terms energy: -221.199007
where:
bonds (distance) C4'-P energy: -35.827
bonds (distance) P-C4' energy: -55.484
flat angles C4'-P-C4' energy: -48.480
flat angles P-C4'-P energy: -36.144
tors. eta vs tors. theta energy: -45.264
Dist. restrs. and SS energy: 36.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -738.500533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.500533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.450564 (E_RNA)
where:
Base-Base interactions energy: -519.966
where: short stacking energy: -182.414
Base-Backbone interact. energy: 2.923
local terms energy: -233.407301
where:
bonds (distance) C4'-P energy: -51.700
bonds (distance) P-C4' energy: -48.611
flat angles C4'-P-C4' energy: -47.990
flat angles P-C4'-P energy: -35.123
tors. eta vs tors. theta energy: -49.984
Dist. restrs. and SS energy: 11.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 14
Temperature: 0.800000
Total energy: -1054.597226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.597226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.599551 (E_RNA)
where:
Base-Base interactions energy: -755.844
where: short stacking energy: -288.687
Base-Backbone interact. energy: -2.161
local terms energy: -298.594726
where:
bonds (distance) C4'-P energy: -52.923
bonds (distance) P-C4' energy: -62.804
flat angles C4'-P-C4' energy: -59.665
flat angles P-C4'-P energy: -44.342
tors. eta vs tors. theta energy: -78.860
Dist. restrs. and SS energy: 2.002 (S_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: 14
Temperature: 0.861111
Total energy: -1023.024466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.024466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.839232 (E_RNA)
where:
Base-Base interactions energy: -747.533
where: short stacking energy: -272.178
Base-Backbone interact. energy: -0.413
local terms energy: -278.892459
where:
bonds (distance) C4'-P energy: -53.701
bonds (distance) P-C4' energy: -60.523
flat angles C4'-P-C4' energy: -61.412
flat angles P-C4'-P energy: -38.122
tors. eta vs tors. theta energy: -65.135
Dist. restrs. and SS energy: 3.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 14
Temperature: 0.922222
Total energy: -1027.531957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.531957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.121664 (E_RNA)
where:
Base-Base interactions energy: -731.291
where: short stacking energy: -291.139
Base-Backbone interact. energy: -1.848
local terms energy: -295.982493
where:
bonds (distance) C4'-P energy: -52.754
bonds (distance) P-C4' energy: -66.040
flat angles C4'-P-C4' energy: -58.788
flat angles P-C4'-P energy: -43.829
tors. eta vs tors. theta energy: -74.572
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: 4, replica: 1
=====================================
Write number: 14
Temperature: 0.983333
Total energy: -932.391224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.391224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.323846 (E_RNA)
where:
Base-Base interactions energy: -685.281
where: short stacking energy: -253.095
Base-Backbone interact. energy: -0.237
local terms energy: -259.805574
where:
bonds (distance) C4'-P energy: -52.570
bonds (distance) P-C4' energy: -56.764
flat angles C4'-P-C4' energy: -49.831
flat angles P-C4'-P energy: -36.712
tors. eta vs tors. theta energy: -63.929
Dist. restrs. and SS energy: 12.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 14
Temperature: 1.044444
Total energy: -914.721765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.721765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.364387 (E_RNA)
where:
Base-Base interactions energy: -643.619
where: short stacking energy: -250.343
Base-Backbone interact. energy: 2.095
local terms energy: -279.839585
where:
bonds (distance) C4'-P energy: -53.649
bonds (distance) P-C4' energy: -62.697
flat angles C4'-P-C4' energy: -60.791
flat angles P-C4'-P energy: -40.141
tors. eta vs tors. theta energy: -62.562
Dist. restrs. and SS energy: 6.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 14
Temperature: 1.105556
Total energy: -940.409412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.409412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.973267 (E_RNA)
where:
Base-Base interactions energy: -690.941
where: short stacking energy: -264.029
Base-Backbone interact. energy: -2.052
local terms energy: -251.980151
where:
bonds (distance) C4'-P energy: -49.687
bonds (distance) P-C4' energy: -41.213
flat angles C4'-P-C4' energy: -61.269
flat angles P-C4'-P energy: -37.483
tors. eta vs tors. theta energy: -62.328
Dist. restrs. and SS energy: 4.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 14
Temperature: 1.166667
Total energy: -896.720867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.720867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.008455 (E_RNA)
where:
Base-Base interactions energy: -655.763
where: short stacking energy: -242.441
Base-Backbone interact. energy: 2.935
local terms energy: -250.180844
where:
bonds (distance) C4'-P energy: -42.068
bonds (distance) P-C4' energy: -57.045
flat angles C4'-P-C4' energy: -56.530
flat angles P-C4'-P energy: -31.650
tors. eta vs tors. theta energy: -62.888
Dist. restrs. and SS energy: 6.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 14
Temperature: 1.227778
Total energy: -842.653768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.653768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.404809 (E_RNA)
where:
Base-Base interactions energy: -610.583
where: short stacking energy: -222.370
Base-Backbone interact. energy: -0.641
local terms energy: -250.180939
where:
bonds (distance) C4'-P energy: -54.583
bonds (distance) P-C4' energy: -50.114
flat angles C4'-P-C4' energy: -52.872
flat angles P-C4'-P energy: -33.682
tors. eta vs tors. theta energy: -58.930
Dist. restrs. and SS energy: 18.751 (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: 6
=====================================
Write number: 14
Temperature: 1.288889
Total energy: -771.542783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.542783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.223329 (E_RNA)
where:
Base-Base interactions energy: -564.520
where: short stacking energy: -219.132
Base-Backbone interact. energy: 2.306
local terms energy: -227.009107
where:
bonds (distance) C4'-P energy: -38.106
bonds (distance) P-C4' energy: -53.194
flat angles C4'-P-C4' energy: -45.464
flat angles P-C4'-P energy: -33.311
tors. eta vs tors. theta energy: -56.934
Dist. restrs. and SS energy: 17.681 (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: 5
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -667.592798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.592798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.816030 (E_RNA)
where:
Base-Base interactions energy: -528.740
where: short stacking energy: -195.974
Base-Backbone interact. energy: -1.002
local terms energy: -171.073451
where:
bonds (distance) C4'-P energy: -32.955
bonds (distance) P-C4' energy: -49.076
flat angles C4'-P-C4' energy: -35.362
flat angles P-C4'-P energy: -17.504
tors. eta vs tors. theta energy: -36.176
Dist. restrs. and SS energy: 33.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 15
Temperature: 0.800000
Total energy: -1050.139271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.139271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.166159 (E_RNA)
where:
Base-Base interactions energy: -754.927
where: short stacking energy: -278.757
Base-Backbone interact. energy: -0.495
local terms energy: -297.743589
where:
bonds (distance) C4'-P energy: -57.275
bonds (distance) P-C4' energy: -62.085
flat angles C4'-P-C4' energy: -69.768
flat angles P-C4'-P energy: -40.400
tors. eta vs tors. theta energy: -68.216
Dist. restrs. and SS energy: 3.027 (S_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: 0.861111
Total energy: -1061.181633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.181633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.588655 (E_RNA)
where:
Base-Base interactions energy: -757.881
where: short stacking energy: -298.309
Base-Backbone interact. energy: -0.566
local terms energy: -305.141152
where:
bonds (distance) C4'-P energy: -59.176
bonds (distance) P-C4' energy: -65.324
flat angles C4'-P-C4' energy: -64.157
flat angles P-C4'-P energy: -43.291
tors. eta vs tors. theta energy: -73.192
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 15
Temperature: 0.922222
Total energy: -1039.406262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.406262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.146637 (E_RNA)
where:
Base-Base interactions energy: -762.075
where: short stacking energy: -276.837
Base-Backbone interact. energy: -1.659
local terms energy: -282.412475
where:
bonds (distance) C4'-P energy: -59.445
bonds (distance) P-C4' energy: -56.027
flat angles C4'-P-C4' energy: -64.863
flat angles P-C4'-P energy: -40.181
tors. eta vs tors. theta energy: -61.897
Dist. restrs. and SS energy: 6.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 15
Temperature: 0.983333
Total energy: -963.473416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.473416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.528780 (E_RNA)
where:
Base-Base interactions energy: -727.855
where: short stacking energy: -270.291
Base-Backbone interact. energy: -0.644
local terms energy: -250.029842
where:
bonds (distance) C4'-P energy: -46.042
bonds (distance) P-C4' energy: -48.252
flat angles C4'-P-C4' energy: -44.033
flat angles P-C4'-P energy: -43.783
tors. eta vs tors. theta energy: -67.919
Dist. restrs. and SS energy: 15.055 (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: 15
Temperature: 1.044444
Total energy: -923.404923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.404923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.107025 (E_RNA)
where:
Base-Base interactions energy: -665.914
where: short stacking energy: -273.671
Base-Backbone interact. energy: -0.539
local terms energy: -262.653795
where:
bonds (distance) C4'-P energy: -49.625
bonds (distance) P-C4' energy: -49.542
flat angles C4'-P-C4' energy: -64.151
flat angles P-C4'-P energy: -38.180
tors. eta vs tors. theta energy: -61.155
Dist. restrs. and SS energy: 5.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 15
Temperature: 1.105556
Total energy: -912.955212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.955212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.418580 (E_RNA)
where:
Base-Base interactions energy: -670.362
where: short stacking energy: -242.723
Base-Backbone interact. energy: 1.301
local terms energy: -245.358240
where:
bonds (distance) C4'-P energy: -51.221
bonds (distance) P-C4' energy: -51.533
flat angles C4'-P-C4' energy: -56.306
flat angles P-C4'-P energy: -33.704
tors. eta vs tors. theta energy: -52.595
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: 7, replica: 7
=====================================
Write number: 15
Temperature: 1.166667
Total energy: -901.949152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.949152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.461759 (E_RNA)
where:
Base-Base interactions energy: -633.637
where: short stacking energy: -255.764
Base-Backbone interact. energy: 0.858
local terms energy: -280.682411
where:
bonds (distance) C4'-P energy: -53.101
bonds (distance) P-C4' energy: -55.483
flat angles C4'-P-C4' energy: -61.432
flat angles P-C4'-P energy: -46.057
tors. eta vs tors. theta energy: -64.609
Dist. restrs. and SS energy: 11.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 15
Temperature: 1.227778
Total energy: -886.728764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.728764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.176827 (E_RNA)
where:
Base-Base interactions energy: -655.808
where: short stacking energy: -249.981
Base-Backbone interact. energy: -2.583
local terms energy: -245.785616
where:
bonds (distance) C4'-P energy: -42.637
bonds (distance) P-C4' energy: -39.564
flat angles C4'-P-C4' energy: -58.324
flat angles P-C4'-P energy: -35.638
tors. eta vs tors. theta energy: -69.623
Dist. restrs. and SS energy: 17.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 15
Temperature: 1.288889
Total energy: -797.048226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.048226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.205224 (E_RNA)
where:
Base-Base interactions energy: -603.677
where: short stacking energy: -237.833
Base-Backbone interact. energy: -0.566
local terms energy: -218.962850
where:
bonds (distance) C4'-P energy: -40.647
bonds (distance) P-C4' energy: -44.473
flat angles C4'-P-C4' energy: -55.568
flat angles P-C4'-P energy: -29.286
tors. eta vs tors. theta energy: -48.987
Dist. restrs. and SS energy: 26.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -616.766099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.766099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.704509 (E_RNA)
where:
Base-Base interactions energy: -442.006
where: short stacking energy: -181.041
Base-Backbone interact. energy: 0.156
local terms energy: -201.854425
where:
bonds (distance) C4'-P energy: -37.568
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -58.791
flat angles P-C4'-P energy: -25.590
tors. eta vs tors. theta energy: -50.601
Dist. restrs. and SS energy: 26.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 16
Temperature: 0.800000
Total energy: -1053.335960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.335960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.306679 (E_RNA)
where:
Base-Base interactions energy: -761.679
where: short stacking energy: -286.051
Base-Backbone interact. energy: 2.509
local terms energy: -297.136733
where:
bonds (distance) C4'-P energy: -57.916
bonds (distance) P-C4' energy: -68.318
flat angles C4'-P-C4' energy: -59.616
flat angles P-C4'-P energy: -37.544
tors. eta vs tors. theta energy: -73.742
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: 2, replica: 10
=====================================
Write number: 16
Temperature: 0.861111
Total energy: -1042.640158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.640158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.823434 (E_RNA)
where:
Base-Base interactions energy: -752.765
where: short stacking energy: -295.932
Base-Backbone interact. energy: -1.794
local terms energy: -289.264394
where:
bonds (distance) C4'-P energy: -56.377
bonds (distance) P-C4' energy: -49.813
flat angles C4'-P-C4' energy: -59.912
flat angles P-C4'-P energy: -50.022
tors. eta vs tors. theta energy: -73.139
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: 3
=====================================
Write number: 16
Temperature: 0.922222
Total energy: -1038.949103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.949103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.314370 (E_RNA)
where:
Base-Base interactions energy: -785.617
where: short stacking energy: -298.936
Base-Backbone interact. energy: -1.582
local terms energy: -258.115731
where:
bonds (distance) C4'-P energy: -58.517
bonds (distance) P-C4' energy: -47.160
flat angles C4'-P-C4' energy: -44.821
flat angles P-C4'-P energy: -36.493
tors. eta vs tors. theta energy: -71.124
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: 4, replica: 1
=====================================
Write number: 16
Temperature: 0.983333
Total energy: -980.825905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.825905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.299015 (E_RNA)
where:
Base-Base interactions energy: -708.401
where: short stacking energy: -268.208
Base-Backbone interact. energy: -3.265
local terms energy: -272.632918
where:
bonds (distance) C4'-P energy: -57.602
bonds (distance) P-C4' energy: -49.854
flat angles C4'-P-C4' energy: -53.506
flat angles P-C4'-P energy: -34.459
tors. eta vs tors. theta energy: -77.211
Dist. restrs. and SS energy: 3.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 16
Temperature: 1.044444
Total energy: -972.073261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.073261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.405416 (E_RNA)
where:
Base-Base interactions energy: -715.257
where: short stacking energy: -272.314
Base-Backbone interact. energy: -1.404
local terms energy: -262.744990
where:
bonds (distance) C4'-P energy: -49.189
bonds (distance) P-C4' energy: -60.196
flat angles C4'-P-C4' energy: -55.428
flat angles P-C4'-P energy: -31.188
tors. eta vs tors. theta energy: -66.744
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: 6, replica: 8
=====================================
Write number: 16
Temperature: 1.105556
Total energy: -906.922081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.922081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.888394 (E_RNA)
where:
Base-Base interactions energy: -657.146
where: short stacking energy: -260.663
Base-Backbone interact. energy: -1.049
local terms energy: -254.693246
where:
bonds (distance) C4'-P energy: -50.410
bonds (distance) P-C4' energy: -48.163
flat angles C4'-P-C4' energy: -51.896
flat angles P-C4'-P energy: -34.283
tors. eta vs tors. theta energy: -69.941
Dist. restrs. and SS energy: 5.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 16
Temperature: 1.166667
Total energy: -927.783891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.783891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.430870 (E_RNA)
where:
Base-Base interactions energy: -683.718
where: short stacking energy: -258.294
Base-Backbone interact. energy: 1.932
local terms energy: -256.645075
where:
bonds (distance) C4'-P energy: -52.798
bonds (distance) P-C4' energy: -44.637
flat angles C4'-P-C4' energy: -60.317
flat angles P-C4'-P energy: -37.807
tors. eta vs tors. theta energy: -61.085
Dist. restrs. and SS energy: 10.647 (S_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: 16
Temperature: 1.227778
Total energy: -865.949632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.949632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.552812 (E_RNA)
where:
Base-Base interactions energy: -634.005
where: short stacking energy: -244.840
Base-Backbone interact. energy: 2.105
local terms energy: -243.653571
where:
bonds (distance) C4'-P energy: -47.752
bonds (distance) P-C4' energy: -44.758
flat angles C4'-P-C4' energy: -56.579
flat angles P-C4'-P energy: -28.412
tors. eta vs tors. theta energy: -66.152
Dist. restrs. and SS energy: 9.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 16
Temperature: 1.288889
Total energy: -772.248653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.248653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.887826 (E_RNA)
where:
Base-Base interactions energy: -578.193
where: short stacking energy: -227.003
Base-Backbone interact. energy: -1.705
local terms energy: -212.989969
where:
bonds (distance) C4'-P energy: -45.411
bonds (distance) P-C4' energy: -43.518
flat angles C4'-P-C4' energy: -43.858
flat angles P-C4'-P energy: -28.050
tors. eta vs tors. theta energy: -52.152
Dist. restrs. and SS energy: 20.639 (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: 5
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -647.067079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.067079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.195971 (E_RNA)
where:
Base-Base interactions energy: -472.240
where: short stacking energy: -172.111
Base-Backbone interact. energy: 1.296
local terms energy: -204.252677
where:
bonds (distance) C4'-P energy: -35.304
bonds (distance) P-C4' energy: -41.848
flat angles C4'-P-C4' energy: -45.552
flat angles P-C4'-P energy: -34.369
tors. eta vs tors. theta energy: -47.180
Dist. restrs. and SS energy: 28.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 17
Temperature: 0.800000
Total energy: -1091.903134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.903134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.402673 (E_RNA)
where:
Base-Base interactions energy: -781.757
where: short stacking energy: -288.855
Base-Backbone interact. energy: -0.781
local terms energy: -311.865099
where:
bonds (distance) C4'-P energy: -59.704
bonds (distance) P-C4' energy: -67.952
flat angles C4'-P-C4' energy: -71.409
flat angles P-C4'-P energy: -41.228
tors. eta vs tors. theta energy: -71.573
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 17
Temperature: 0.861111
Total energy: -1047.658091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.658091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.963174 (E_RNA)
where:
Base-Base interactions energy: -742.008
where: short stacking energy: -293.495
Base-Backbone interact. energy: 1.220
local terms energy: -308.174872
where:
bonds (distance) C4'-P energy: -54.345
bonds (distance) P-C4' energy: -59.467
flat angles C4'-P-C4' energy: -65.095
flat angles P-C4'-P energy: -50.442
tors. eta vs tors. theta energy: -78.825
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 17
Temperature: 0.922222
Total energy: -1034.667932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.667932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.698866 (E_RNA)
where:
Base-Base interactions energy: -753.167
where: short stacking energy: -284.812
Base-Backbone interact. energy: 1.123
local terms energy: -287.654520
where:
bonds (distance) C4'-P energy: -57.633
bonds (distance) P-C4' energy: -63.877
flat angles C4'-P-C4' energy: -60.132
flat angles P-C4'-P energy: -34.013
tors. eta vs tors. theta energy: -71.999
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: 1
=====================================
Write number: 17
Temperature: 0.983333
Total energy: -1023.365876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.365876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.465340 (E_RNA)
where:
Base-Base interactions energy: -749.542
where: short stacking energy: -278.392
Base-Backbone interact. energy: -0.640
local terms energy: -274.283047
where:
bonds (distance) C4'-P energy: -52.870
bonds (distance) P-C4' energy: -49.044
flat angles C4'-P-C4' energy: -53.525
flat angles P-C4'-P energy: -43.263
tors. eta vs tors. theta energy: -75.581
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 17
Temperature: 1.044444
Total energy: -980.619477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.619477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.708582 (E_RNA)
where:
Base-Base interactions energy: -710.649
where: short stacking energy: -266.377
Base-Backbone interact. energy: -1.388
local terms energy: -272.671551
where:
bonds (distance) C4'-P energy: -60.393
bonds (distance) P-C4' energy: -43.379
flat angles C4'-P-C4' energy: -59.479
flat angles P-C4'-P energy: -45.851
tors. eta vs tors. theta energy: -63.570
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: 6, replica: 8
=====================================
Write number: 17
Temperature: 1.105556
Total energy: -908.986586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.986586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.345794 (E_RNA)
where:
Base-Base interactions energy: -647.106
where: short stacking energy: -266.651
Base-Backbone interact. energy: -3.230
local terms energy: -269.009580
where:
bonds (distance) C4'-P energy: -51.862
bonds (distance) P-C4' energy: -54.889
flat angles C4'-P-C4' energy: -52.474
flat angles P-C4'-P energy: -36.103
tors. eta vs tors. theta energy: -73.682
Dist. restrs. and SS energy: 10.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 17
Temperature: 1.166667
Total energy: -928.988380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.988380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.177808 (E_RNA)
where:
Base-Base interactions energy: -679.048
where: short stacking energy: -262.281
Base-Backbone interact. energy: -3.681
local terms energy: -259.448491
where:
bonds (distance) C4'-P energy: -55.056
bonds (distance) P-C4' energy: -51.736
flat angles C4'-P-C4' energy: -45.490
flat angles P-C4'-P energy: -39.321
tors. eta vs tors. theta energy: -67.845
Dist. restrs. and SS energy: 13.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 17
Temperature: 1.227778
Total energy: -877.328393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.328393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.831219 (E_RNA)
where:
Base-Base interactions energy: -638.616
where: short stacking energy: -242.854
Base-Backbone interact. energy: 7.109
local terms energy: -252.323526
where:
bonds (distance) C4'-P energy: -34.642
bonds (distance) P-C4' energy: -50.655
flat angles C4'-P-C4' energy: -63.466
flat angles P-C4'-P energy: -31.957
tors. eta vs tors. theta energy: -71.603
Dist. restrs. and SS energy: 6.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 17
Temperature: 1.288889
Total energy: -800.144274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.144274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.550151 (E_RNA)
where:
Base-Base interactions energy: -589.544
where: short stacking energy: -221.950
Base-Backbone interact. energy: -2.208
local terms energy: -217.798162
where:
bonds (distance) C4'-P energy: -45.656
bonds (distance) P-C4' energy: -40.192
flat angles C4'-P-C4' energy: -59.170
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -46.620
Dist. restrs. and SS energy: 9.406 (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: 5
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -667.248306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.248306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.015173 (E_RNA)
where:
Base-Base interactions energy: -472.432
where: short stacking energy: -185.050
Base-Backbone interact. energy: -1.806
local terms energy: -220.777759
where:
bonds (distance) C4'-P energy: -41.391
bonds (distance) P-C4' energy: -50.562
flat angles C4'-P-C4' energy: -45.640
flat angles P-C4'-P energy: -34.066
tors. eta vs tors. theta energy: -49.119
Dist. restrs. and SS energy: 27.767 (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: 9
=====================================
Write number: 18
Temperature: 0.800000
Total energy: -1069.558722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.558722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.024637 (E_RNA)
where:
Base-Base interactions energy: -766.715
where: short stacking energy: -292.339
Base-Backbone interact. energy: -2.342
local terms energy: -304.967313
where:
bonds (distance) C4'-P energy: -58.718
bonds (distance) P-C4' energy: -64.760
flat angles C4'-P-C4' energy: -68.277
flat angles P-C4'-P energy: -36.503
tors. eta vs tors. theta energy: -76.709
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: 2, replica: 10
=====================================
Write number: 18
Temperature: 0.861111
Total energy: -1069.162688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.162688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.022502 (E_RNA)
where:
Base-Base interactions energy: -766.260
where: short stacking energy: -291.827
Base-Backbone interact. energy: -2.592
local terms energy: -301.170564
where:
bonds (distance) C4'-P energy: -58.629
bonds (distance) P-C4' energy: -67.765
flat angles C4'-P-C4' energy: -63.944
flat angles P-C4'-P energy: -38.264
tors. eta vs tors. theta energy: -72.569
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 18
Temperature: 0.922222
Total energy: -1014.998929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.998929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.768134 (E_RNA)
where:
Base-Base interactions energy: -735.591
where: short stacking energy: -276.428
Base-Backbone interact. energy: 1.210
local terms energy: -281.387339
where:
bonds (distance) C4'-P energy: -52.792
bonds (distance) P-C4' energy: -61.884
flat angles C4'-P-C4' energy: -55.874
flat angles P-C4'-P energy: -41.196
tors. eta vs tors. theta energy: -69.642
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 18
Temperature: 0.983333
Total energy: -1013.804573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.804573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.568226 (E_RNA)
where:
Base-Base interactions energy: -731.148
where: short stacking energy: -278.278
Base-Backbone interact. energy: 1.827
local terms energy: -292.246701
where:
bonds (distance) C4'-P energy: -63.800
bonds (distance) P-C4' energy: -56.239
flat angles C4'-P-C4' energy: -59.877
flat angles P-C4'-P energy: -37.356
tors. eta vs tors. theta energy: -74.974
Dist. restrs. and SS energy: 7.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 18
Temperature: 1.044444
Total energy: -976.655814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.655814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.362576 (E_RNA)
where:
Base-Base interactions energy: -704.378
where: short stacking energy: -262.937
Base-Backbone interact. energy: -4.700
local terms energy: -271.284452
where:
bonds (distance) C4'-P energy: -51.421
bonds (distance) P-C4' energy: -54.894
flat angles C4'-P-C4' energy: -61.317
flat angles P-C4'-P energy: -38.530
tors. eta vs tors. theta energy: -65.123
Dist. restrs. and SS energy: 3.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 18
Temperature: 1.105556
Total energy: -914.289085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.289085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.369716 (E_RNA)
where:
Base-Base interactions energy: -655.216
where: short stacking energy: -262.917
Base-Backbone interact. energy: 0.649
local terms energy: -263.802951
where:
bonds (distance) C4'-P energy: -50.602
bonds (distance) P-C4' energy: -52.853
flat angles C4'-P-C4' energy: -53.216
flat angles P-C4'-P energy: -39.814
tors. eta vs tors. theta energy: -67.317
Dist. restrs. and SS energy: 4.081 (S_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: 18
Temperature: 1.166667
Total energy: -916.875807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.875807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.251186 (E_RNA)
where:
Base-Base interactions energy: -684.404
where: short stacking energy: -260.867
Base-Backbone interact. energy: -1.278
local terms energy: -249.568879
where:
bonds (distance) C4'-P energy: -45.770
bonds (distance) P-C4' energy: -44.403
flat angles C4'-P-C4' energy: -50.115
flat angles P-C4'-P energy: -36.172
tors. eta vs tors. theta energy: -73.109
Dist. restrs. and SS energy: 18.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 18
Temperature: 1.227778
Total energy: -829.960417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.960417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.347869 (E_RNA)
where:
Base-Base interactions energy: -608.570
where: short stacking energy: -239.154
Base-Backbone interact. energy: -1.969
local terms energy: -230.808812
where:
bonds (distance) C4'-P energy: -41.346
bonds (distance) P-C4' energy: -56.464
flat angles C4'-P-C4' energy: -45.469
flat angles P-C4'-P energy: -33.562
tors. eta vs tors. theta energy: -53.968
Dist. restrs. and SS energy: 11.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 18
Temperature: 1.288889
Total energy: -796.764494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.764494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.307095 (E_RNA)
where:
Base-Base interactions energy: -569.857
where: short stacking energy: -214.856
Base-Backbone interact. energy: 6.177
local terms energy: -244.626797
where:
bonds (distance) C4'-P energy: -45.943
bonds (distance) P-C4' energy: -52.430
flat angles C4'-P-C4' energy: -51.627
flat angles P-C4'-P energy: -33.969
tors. eta vs tors. theta energy: -60.658
Dist. restrs. and SS energy: 11.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -672.136708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.136708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.534001 (E_RNA)
where:
Base-Base interactions energy: -493.861
where: short stacking energy: -193.878
Base-Backbone interact. energy: 0.958
local terms energy: -212.630811
where:
bonds (distance) C4'-P energy: -45.780
bonds (distance) P-C4' energy: -45.126
flat angles C4'-P-C4' energy: -50.019
flat angles P-C4'-P energy: -25.613
tors. eta vs tors. theta energy: -46.092
Dist. restrs. and SS energy: 33.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 19
Temperature: 0.800000
Total energy: -1086.810672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.810672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.085327 (E_RNA)
where:
Base-Base interactions energy: -785.932
where: short stacking energy: -289.442
Base-Backbone interact. energy: 1.983
local terms energy: -306.136721
where:
bonds (distance) C4'-P energy: -61.158
bonds (distance) P-C4' energy: -62.432
flat angles C4'-P-C4' energy: -63.741
flat angles P-C4'-P energy: -43.442
tors. eta vs tors. theta energy: -75.365
Dist. restrs. and SS energy: 3.275 (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: 1
=====================================
Write number: 19
Temperature: 0.861111
Total energy: -1061.906060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.906060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.343987 (E_RNA)
where:
Base-Base interactions energy: -758.226
where: short stacking energy: -282.218
Base-Backbone interact. energy: -2.861
local terms energy: -301.257331
where:
bonds (distance) C4'-P energy: -56.126
bonds (distance) P-C4' energy: -63.696
flat angles C4'-P-C4' energy: -60.112
flat angles P-C4'-P energy: -47.495
tors. eta vs tors. theta energy: -73.828
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 19
Temperature: 0.922222
Total energy: -1028.175531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.175531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.854947 (E_RNA)
where:
Base-Base interactions energy: -734.499
where: short stacking energy: -278.851
Base-Backbone interact. energy: -2.363
local terms energy: -292.992588
where:
bonds (distance) C4'-P energy: -55.354
bonds (distance) P-C4' energy: -53.961
flat angles C4'-P-C4' energy: -67.414
flat angles P-C4'-P energy: -44.102
tors. eta vs tors. theta energy: -72.160
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 19
Temperature: 0.983333
Total energy: -997.560520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.560520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.364431 (E_RNA)
where:
Base-Base interactions energy: -726.577
where: short stacking energy: -263.148
Base-Backbone interact. energy: 3.219
local terms energy: -277.005867
where:
bonds (distance) C4'-P energy: -60.729
bonds (distance) P-C4' energy: -56.597
flat angles C4'-P-C4' energy: -60.684
flat angles P-C4'-P energy: -33.566
tors. eta vs tors. theta energy: -65.430
Dist. restrs. and SS energy: 2.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 19
Temperature: 1.044444
Total energy: -956.733609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.733609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.881131 (E_RNA)
where:
Base-Base interactions energy: -689.930
where: short stacking energy: -261.957
Base-Backbone interact. energy: 0.721
local terms energy: -273.671367
where:
bonds (distance) C4'-P energy: -63.353
bonds (distance) P-C4' energy: -51.799
flat angles C4'-P-C4' energy: -62.216
flat angles P-C4'-P energy: -29.256
tors. eta vs tors. theta energy: -67.047
Dist. restrs. and SS energy: 6.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 19
Temperature: 1.105556
Total energy: -948.696614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.696614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.089924 (E_RNA)
where:
Base-Base interactions energy: -679.326
where: short stacking energy: -272.074
Base-Backbone interact. energy: -3.339
local terms energy: -274.424451
where:
bonds (distance) C4'-P energy: -50.219
bonds (distance) P-C4' energy: -51.175
flat angles C4'-P-C4' energy: -59.546
flat angles P-C4'-P energy: -39.926
tors. eta vs tors. theta energy: -73.559
Dist. restrs. and SS energy: 8.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 19
Temperature: 1.166667
Total energy: -912.535630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.535630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.128125 (E_RNA)
where:
Base-Base interactions energy: -651.199
where: short stacking energy: -254.985
Base-Backbone interact. energy: 2.501
local terms energy: -268.430055
where:
bonds (distance) C4'-P energy: -51.432
bonds (distance) P-C4' energy: -57.628
flat angles C4'-P-C4' energy: -63.044
flat angles P-C4'-P energy: -27.471
tors. eta vs tors. theta energy: -68.854
Dist. restrs. and SS energy: 4.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 19
Temperature: 1.227778
Total energy: -847.253768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.253768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.509983 (E_RNA)
where:
Base-Base interactions energy: -621.716
where: short stacking energy: -230.477
Base-Backbone interact. energy: -0.724
local terms energy: -232.069608
where:
bonds (distance) C4'-P energy: -44.566
bonds (distance) P-C4' energy: -43.624
flat angles C4'-P-C4' energy: -57.657
flat angles P-C4'-P energy: -25.585
tors. eta vs tors. theta energy: -60.637
Dist. restrs. and SS energy: 7.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 19
Temperature: 1.288889
Total energy: -833.484400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.484400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.428400 (E_RNA)
where:
Base-Base interactions energy: -611.013
where: short stacking energy: -227.082
Base-Backbone interact. energy: 6.690
local terms energy: -237.105196
where:
bonds (distance) C4'-P energy: -48.357
bonds (distance) P-C4' energy: -52.579
flat angles C4'-P-C4' energy: -48.518
flat angles P-C4'-P energy: -34.448
tors. eta vs tors. theta energy: -53.203
Dist. restrs. and SS energy: 7.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -643.106674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.106674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.724750 (E_RNA)
where:
Base-Base interactions energy: -487.207
where: short stacking energy: -180.998
Base-Backbone interact. energy: 4.353
local terms energy: -190.870931
where:
bonds (distance) C4'-P energy: -35.935
bonds (distance) P-C4' energy: -39.531
flat angles C4'-P-C4' energy: -48.735
flat angles P-C4'-P energy: -30.017
tors. eta vs tors. theta energy: -36.652
Dist. restrs. and SS energy: 30.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 20
Temperature: 0.800000
Total energy: -1086.222899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.222899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.246210 (E_RNA)
where:
Base-Base interactions energy: -778.694
where: short stacking energy: -298.991
Base-Backbone interact. energy: 0.754
local terms energy: -312.305851
where:
bonds (distance) C4'-P energy: -56.858
bonds (distance) P-C4' energy: -66.632
flat angles C4'-P-C4' energy: -70.290
flat angles P-C4'-P energy: -44.251
tors. eta vs tors. theta energy: -74.275
Dist. restrs. and SS energy: 4.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 20
Temperature: 0.861111
Total energy: -1063.923157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.923157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.463263 (E_RNA)
where:
Base-Base interactions energy: -756.086
where: short stacking energy: -300.521
Base-Backbone interact. energy: -2.245
local terms energy: -308.132354
where:
bonds (distance) C4'-P energy: -59.114
bonds (distance) P-C4' energy: -62.446
flat angles C4'-P-C4' energy: -62.868
flat angles P-C4'-P energy: -49.844
tors. eta vs tors. theta energy: -73.860
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 20
Temperature: 0.922222
Total energy: -1040.015173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.015173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.733957 (E_RNA)
where:
Base-Base interactions energy: -755.141
where: short stacking energy: -274.113
Base-Backbone interact. energy: 2.549
local terms energy: -288.142298
where:
bonds (distance) C4'-P energy: -54.470
bonds (distance) P-C4' energy: -56.266
flat angles C4'-P-C4' energy: -60.389
flat angles P-C4'-P energy: -46.496
tors. eta vs tors. theta energy: -70.522
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: 4, replica: 4
=====================================
Write number: 20
Temperature: 0.983333
Total energy: -993.581520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.581520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.096151 (E_RNA)
where:
Base-Base interactions energy: -723.875
where: short stacking energy: -251.508
Base-Backbone interact. energy: -1.107
local terms energy: -269.113894
where:
bonds (distance) C4'-P energy: -62.632
bonds (distance) P-C4' energy: -51.399
flat angles C4'-P-C4' energy: -61.947
flat angles P-C4'-P energy: -35.687
tors. eta vs tors. theta energy: -57.449
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: 2
=====================================
Write number: 20
Temperature: 1.044444
Total energy: -972.503939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.503939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.977434 (E_RNA)
where:
Base-Base interactions energy: -707.746
where: short stacking energy: -285.446
Base-Backbone interact. energy: -1.178
local terms energy: -275.053409
where:
bonds (distance) C4'-P energy: -49.676
bonds (distance) P-C4' energy: -46.970
flat angles C4'-P-C4' energy: -60.509
flat angles P-C4'-P energy: -45.597
tors. eta vs tors. theta energy: -72.301
Dist. restrs. and SS energy: 11.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 20
Temperature: 1.105556
Total energy: -948.661122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.661122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.757266 (E_RNA)
where:
Base-Base interactions energy: -676.317
where: short stacking energy: -254.072
Base-Backbone interact. energy: -2.227
local terms energy: -274.212461
where:
bonds (distance) C4'-P energy: -59.626
bonds (distance) P-C4' energy: -52.965
flat angles C4'-P-C4' energy: -62.188
flat angles P-C4'-P energy: -31.425
tors. eta vs tors. theta energy: -68.008
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: 7, replica: 7
=====================================
Write number: 20
Temperature: 1.166667
Total energy: -877.222156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.222156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.632709 (E_RNA)
where:
Base-Base interactions energy: -625.215
where: short stacking energy: -240.664
Base-Backbone interact. energy: -0.736
local terms energy: -258.681161
where:
bonds (distance) C4'-P energy: -45.594
bonds (distance) P-C4' energy: -54.686
flat angles C4'-P-C4' energy: -59.883
flat angles P-C4'-P energy: -36.376
tors. eta vs tors. theta energy: -62.143
Dist. restrs. and SS energy: 7.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 20
Temperature: 1.227778
Total energy: -843.458406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.458406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.450935 (E_RNA)
where:
Base-Base interactions energy: -610.753
where: short stacking energy: -237.292
Base-Backbone interact. energy: -0.984
local terms energy: -239.713872
where:
bonds (distance) C4'-P energy: -44.374
bonds (distance) P-C4' energy: -47.385
flat angles C4'-P-C4' energy: -52.053
flat angles P-C4'-P energy: -29.849
tors. eta vs tors. theta energy: -66.053
Dist. restrs. and SS energy: 7.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 20
Temperature: 1.288889
Total energy: -780.539318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.539318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.499641 (E_RNA)
where:
Base-Base interactions energy: -565.841
where: short stacking energy: -217.293
Base-Backbone interact. energy: -1.977
local terms energy: -226.680951
where:
bonds (distance) C4'-P energy: -48.852
bonds (distance) P-C4' energy: -50.411
flat angles C4'-P-C4' energy: -33.963
flat angles P-C4'-P energy: -37.247
tors. eta vs tors. theta energy: -56.208
Dist. restrs. and SS energy: 13.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -660.193232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.193232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.690553 (E_RNA)
where:
Base-Base interactions energy: -466.221
where: short stacking energy: -189.798
Base-Backbone interact. energy: 1.607
local terms energy: -218.077020
where:
bonds (distance) C4'-P energy: -32.216
bonds (distance) P-C4' energy: -51.491
flat angles C4'-P-C4' energy: -47.236
flat angles P-C4'-P energy: -32.836
tors. eta vs tors. theta energy: -54.298
Dist. restrs. and SS energy: 22.497 (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: 9
=====================================
Write number: 21
Temperature: 0.800000
Total energy: -1081.262238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.262238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.298635 (E_RNA)
where:
Base-Base interactions energy: -774.366
where: short stacking energy: -303.596
Base-Backbone interact. energy: -2.164
local terms energy: -307.768603
where:
bonds (distance) C4'-P energy: -53.020
bonds (distance) P-C4' energy: -64.404
flat angles C4'-P-C4' energy: -67.909
flat angles P-C4'-P energy: -45.914
tors. eta vs tors. theta energy: -76.521
Dist. restrs. and SS energy: 3.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 21
Temperature: 0.861111
Total energy: -1058.998440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.998440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.196796 (E_RNA)
where:
Base-Base interactions energy: -752.721
where: short stacking energy: -296.987
Base-Backbone interact. energy: -3.920
local terms energy: -306.555119
where:
bonds (distance) C4'-P energy: -61.737
bonds (distance) P-C4' energy: -67.720
flat angles C4'-P-C4' energy: -56.698
flat angles P-C4'-P energy: -45.083
tors. eta vs tors. theta energy: -75.317
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: 3, replica: 10
=====================================
Write number: 21
Temperature: 0.922222
Total energy: -1048.148015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.148015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.205595 (E_RNA)
where:
Base-Base interactions energy: -756.832
where: short stacking energy: -272.267
Base-Backbone interact. energy: -0.208
local terms energy: -293.165333
where:
bonds (distance) C4'-P energy: -67.849
bonds (distance) P-C4' energy: -65.214
flat angles C4'-P-C4' energy: -53.610
flat angles P-C4'-P energy: -41.495
tors. eta vs tors. theta energy: -64.998
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 21
Temperature: 0.983333
Total energy: -1016.671423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.671423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.166411 (E_RNA)
where:
Base-Base interactions energy: -736.839
where: short stacking energy: -266.801
Base-Backbone interact. energy: 2.293
local terms energy: -282.620446
where:
bonds (distance) C4'-P energy: -61.237
bonds (distance) P-C4' energy: -57.989
flat angles C4'-P-C4' energy: -61.393
flat angles P-C4'-P energy: -44.418
tors. eta vs tors. theta energy: -57.584
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 21
Temperature: 1.044444
Total energy: -997.588312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.588312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.502868 (E_RNA)
where:
Base-Base interactions energy: -720.343
where: short stacking energy: -273.274
Base-Backbone interact. energy: -2.045
local terms energy: -276.114970
where:
bonds (distance) C4'-P energy: -49.542
bonds (distance) P-C4' energy: -41.898
flat angles C4'-P-C4' energy: -64.757
flat angles P-C4'-P energy: -45.853
tors. eta vs tors. theta energy: -74.066
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 21
Temperature: 1.105556
Total energy: -976.061919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.061919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.071903 (E_RNA)
where:
Base-Base interactions energy: -716.939
where: short stacking energy: -270.066
Base-Backbone interact. energy: -0.475
local terms energy: -264.657411
where:
bonds (distance) C4'-P energy: -56.869
bonds (distance) P-C4' energy: -55.838
flat angles C4'-P-C4' energy: -45.962
flat angles P-C4'-P energy: -39.118
tors. eta vs tors. theta energy: -66.870
Dist. restrs. and SS energy: 6.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 21
Temperature: 1.166667
Total energy: -877.041065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.041065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.702463 (E_RNA)
where:
Base-Base interactions energy: -625.064
where: short stacking energy: -242.938
Base-Backbone interact. energy: 1.562
local terms energy: -259.200648
where:
bonds (distance) C4'-P energy: -50.845
bonds (distance) P-C4' energy: -47.555
flat angles C4'-P-C4' energy: -54.201
flat angles P-C4'-P energy: -40.346
tors. eta vs tors. theta energy: -66.254
Dist. restrs. and SS energy: 5.661 (S_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: 21
Temperature: 1.227778
Total energy: -837.277826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.277826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.751321 (E_RNA)
where:
Base-Base interactions energy: -598.078
where: short stacking energy: -233.851
Base-Backbone interact. energy: -1.760
local terms energy: -246.913169
where:
bonds (distance) C4'-P energy: -36.022
bonds (distance) P-C4' energy: -55.438
flat angles C4'-P-C4' energy: -55.630
flat angles P-C4'-P energy: -32.427
tors. eta vs tors. theta energy: -67.397
Dist. restrs. and SS energy: 9.473 (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: 6
=====================================
Write number: 21
Temperature: 1.288889
Total energy: -776.638433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.638433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.151245 (E_RNA)
where:
Base-Base interactions energy: -585.779
where: short stacking energy: -215.439
Base-Backbone interact. energy: -0.071
local terms energy: -207.301073
where:
bonds (distance) C4'-P energy: -33.350
bonds (distance) P-C4' energy: -30.320
flat angles C4'-P-C4' energy: -52.598
flat angles P-C4'-P energy: -36.984
tors. eta vs tors. theta energy: -54.049
Dist. restrs. and SS energy: 16.513 (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: 5
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -633.339030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.339030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.830043 (E_RNA)
where:
Base-Base interactions energy: -452.199
where: short stacking energy: -159.261
Base-Backbone interact. energy: 4.908
local terms energy: -210.539437
where:
bonds (distance) C4'-P energy: -51.699
bonds (distance) P-C4' energy: -42.427
flat angles C4'-P-C4' energy: -55.112
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -40.349
Dist. restrs. and SS energy: 24.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 22
Temperature: 0.800000
Total energy: -1088.214948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.214948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.815076 (E_RNA)
where:
Base-Base interactions energy: -783.503
where: short stacking energy: -292.731
Base-Backbone interact. energy: -0.092
local terms energy: -308.219759
where:
bonds (distance) C4'-P energy: -63.766
bonds (distance) P-C4' energy: -65.562
flat angles C4'-P-C4' energy: -63.835
flat angles P-C4'-P energy: -36.766
tors. eta vs tors. theta energy: -78.290
Dist. restrs. and SS energy: 3.600 (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: 1
=====================================
Write number: 22
Temperature: 0.861111
Total energy: -1049.005471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.005471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.814108 (E_RNA)
where:
Base-Base interactions energy: -746.015
where: short stacking energy: -297.816
Base-Backbone interact. energy: -1.758
local terms energy: -303.040919
where:
bonds (distance) C4'-P energy: -54.416
bonds (distance) P-C4' energy: -65.847
flat angles C4'-P-C4' energy: -68.211
flat angles P-C4'-P energy: -39.515
tors. eta vs tors. theta energy: -75.052
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: 3, replica: 4
=====================================
Write number: 22
Temperature: 0.922222
Total energy: -1058.208273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.208273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.766567 (E_RNA)
where:
Base-Base interactions energy: -773.579
where: short stacking energy: -274.205
Base-Backbone interact. energy: 2.030
local terms energy: -287.217328
where:
bonds (distance) C4'-P energy: -49.614
bonds (distance) P-C4' energy: -58.819
flat angles C4'-P-C4' energy: -69.118
flat angles P-C4'-P energy: -45.360
tors. eta vs tors. theta energy: -64.307
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 22
Temperature: 0.983333
Total energy: -1013.243122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.243122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.604862 (E_RNA)
where:
Base-Base interactions energy: -733.079
where: short stacking energy: -289.617
Base-Backbone interact. energy: -1.515
local terms energy: -281.010874
where:
bonds (distance) C4'-P energy: -56.428
bonds (distance) P-C4' energy: -43.463
flat angles C4'-P-C4' energy: -63.638
flat angles P-C4'-P energy: -42.265
tors. eta vs tors. theta energy: -75.216
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 22
Temperature: 1.044444
Total energy: -984.651795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.651795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.553859 (E_RNA)
where:
Base-Base interactions energy: -705.481
where: short stacking energy: -273.287
Base-Backbone interact. energy: 0.548
local terms energy: -287.620492
where:
bonds (distance) C4'-P energy: -54.059
bonds (distance) P-C4' energy: -59.235
flat angles C4'-P-C4' energy: -66.678
flat angles P-C4'-P energy: -36.058
tors. eta vs tors. theta energy: -71.591
Dist. restrs. and SS energy: 7.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 22
Temperature: 1.105556
Total energy: -969.144665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.144665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.629513 (E_RNA)
where:
Base-Base interactions energy: -710.682
where: short stacking energy: -272.436
Base-Backbone interact. energy: -0.999
local terms energy: -267.948716
where:
bonds (distance) C4'-P energy: -49.708
bonds (distance) P-C4' energy: -53.896
flat angles C4'-P-C4' energy: -53.142
flat angles P-C4'-P energy: -34.330
tors. eta vs tors. theta energy: -76.872
Dist. restrs. and SS energy: 10.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 22
Temperature: 1.166667
Total energy: -907.725401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.725401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.762731 (E_RNA)
where:
Base-Base interactions energy: -649.707
where: short stacking energy: -252.653
Base-Backbone interact. energy: 0.322
local terms energy: -266.377383
where:
bonds (distance) C4'-P energy: -53.974
bonds (distance) P-C4' energy: -55.878
flat angles C4'-P-C4' energy: -51.358
flat angles P-C4'-P energy: -37.065
tors. eta vs tors. theta energy: -68.102
Dist. restrs. and SS energy: 8.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 22
Temperature: 1.227778
Total energy: -843.275323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.275323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.293154 (E_RNA)
where:
Base-Base interactions energy: -616.339
where: short stacking energy: -231.842
Base-Backbone interact. energy: 1.293
local terms energy: -234.246871
where:
bonds (distance) C4'-P energy: -38.958
bonds (distance) P-C4' energy: -53.791
flat angles C4'-P-C4' energy: -56.018
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -63.003
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: 9, replica: 6
=====================================
Write number: 22
Temperature: 1.288889
Total energy: -813.364281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.364281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.725256 (E_RNA)
where:
Base-Base interactions energy: -585.755
where: short stacking energy: -227.917
Base-Backbone interact. energy: 3.658
local terms energy: -250.628203
where:
bonds (distance) C4'-P energy: -47.721
bonds (distance) P-C4' energy: -50.353
flat angles C4'-P-C4' energy: -54.407
flat angles P-C4'-P energy: -41.837
tors. eta vs tors. theta energy: -56.310
Dist. restrs. and SS energy: 19.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -670.927378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.927378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.821656 (E_RNA)
where:
Base-Base interactions energy: -482.145
where: short stacking energy: -183.725
Base-Backbone interact. energy: -2.151
local terms energy: -209.525230
where:
bonds (distance) C4'-P energy: -45.546
bonds (distance) P-C4' energy: -47.100
flat angles C4'-P-C4' energy: -53.933
flat angles P-C4'-P energy: -26.628
tors. eta vs tors. theta energy: -36.317
Dist. restrs. and SS energy: 22.894 (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: 9
=====================================
Write number: 23
Temperature: 0.800000
Total energy: -1081.340160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.340160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.268306 (E_RNA)
where:
Base-Base interactions energy: -778.826
where: short stacking energy: -310.053
Base-Backbone interact. energy: -2.142
local terms energy: -303.300357
where:
bonds (distance) C4'-P energy: -58.339
bonds (distance) P-C4' energy: -62.312
flat angles C4'-P-C4' energy: -65.002
flat angles P-C4'-P energy: -40.280
tors. eta vs tors. theta energy: -77.368
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: 2, replica: 1
=====================================
Write number: 23
Temperature: 0.861111
Total energy: -1057.714668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.714668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.442184 (E_RNA)
where:
Base-Base interactions energy: -763.633
where: short stacking energy: -285.000
Base-Backbone interact. energy: -2.460
local terms energy: -292.349513
where:
bonds (distance) C4'-P energy: -63.583
bonds (distance) P-C4' energy: -56.596
flat angles C4'-P-C4' energy: -56.557
flat angles P-C4'-P energy: -41.382
tors. eta vs tors. theta energy: -74.231
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: 4
=====================================
Write number: 23
Temperature: 0.922222
Total energy: -1040.278905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.278905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.182177 (E_RNA)
where:
Base-Base interactions energy: -741.308
where: short stacking energy: -269.720
Base-Backbone interact. energy: -2.012
local terms energy: -297.862373
where:
bonds (distance) C4'-P energy: -59.769
bonds (distance) P-C4' energy: -61.754
flat angles C4'-P-C4' energy: -67.700
flat angles P-C4'-P energy: -44.218
tors. eta vs tors. theta energy: -64.420
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: 23
Temperature: 0.983333
Total energy: -1006.242097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.242097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.226355 (E_RNA)
where:
Base-Base interactions energy: -723.664
where: short stacking energy: -282.017
Base-Backbone interact. energy: 1.056
local terms energy: -285.618728
where:
bonds (distance) C4'-P energy: -58.528
bonds (distance) P-C4' energy: -64.586
flat angles C4'-P-C4' energy: -55.591
flat angles P-C4'-P energy: -38.160
tors. eta vs tors. theta energy: -68.754
Dist. restrs. and SS energy: 1.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 23
Temperature: 1.044444
Total energy: -1004.651697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.651697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.907817 (E_RNA)
where:
Base-Base interactions energy: -732.345
where: short stacking energy: -286.233
Base-Backbone interact. energy: -0.500
local terms energy: -273.062329
where:
bonds (distance) C4'-P energy: -59.582
bonds (distance) P-C4' energy: -41.724
flat angles C4'-P-C4' energy: -58.295
flat angles P-C4'-P energy: -36.675
tors. eta vs tors. theta energy: -76.787
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 23
Temperature: 1.105556
Total energy: -973.624472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.624472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.218634 (E_RNA)
where:
Base-Base interactions energy: -709.357
where: short stacking energy: -266.745
Base-Backbone interact. energy: -2.696
local terms energy: -272.165948
where:
bonds (distance) C4'-P energy: -51.990
bonds (distance) P-C4' energy: -58.335
flat angles C4'-P-C4' energy: -58.033
flat angles P-C4'-P energy: -39.641
tors. eta vs tors. theta energy: -64.168
Dist. restrs. and SS energy: 10.594 (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: 7
=====================================
Write number: 23
Temperature: 1.166667
Total energy: -910.698282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.698282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.321311 (E_RNA)
where:
Base-Base interactions energy: -670.827
where: short stacking energy: -265.044
Base-Backbone interact. energy: 0.219
local terms energy: -247.713570
where:
bonds (distance) C4'-P energy: -51.257
bonds (distance) P-C4' energy: -51.263
flat angles C4'-P-C4' energy: -55.243
flat angles P-C4'-P energy: -27.573
tors. eta vs tors. theta energy: -62.378
Dist. restrs. and SS energy: 7.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 23
Temperature: 1.227778
Total energy: -865.294631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.294631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.021082 (E_RNA)
where:
Base-Base interactions energy: -616.963
where: short stacking energy: -240.692
Base-Backbone interact. energy: -0.296
local terms energy: -254.761581
where:
bonds (distance) C4'-P energy: -47.712
bonds (distance) P-C4' energy: -46.283
flat angles C4'-P-C4' energy: -55.584
flat angles P-C4'-P energy: -47.933
tors. eta vs tors. theta energy: -57.250
Dist. restrs. and SS energy: 6.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 23
Temperature: 1.288889
Total energy: -807.261848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.261848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.809757 (E_RNA)
where:
Base-Base interactions energy: -586.134
where: short stacking energy: -214.990
Base-Backbone interact. energy: 2.387
local terms energy: -234.062882
where:
bonds (distance) C4'-P energy: -50.508
bonds (distance) P-C4' energy: -60.887
flat angles C4'-P-C4' energy: -42.077
flat angles P-C4'-P energy: -21.634
tors. eta vs tors. theta energy: -58.957
Dist. restrs. and SS energy: 10.548 (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: 5
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -634.284028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.284028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.338056 (E_RNA)
where:
Base-Base interactions energy: -467.592
where: short stacking energy: -166.777
Base-Backbone interact. energy: -1.176
local terms energy: -188.569578
where:
bonds (distance) C4'-P energy: -36.727
bonds (distance) P-C4' energy: -43.803
flat angles C4'-P-C4' energy: -46.599
flat angles P-C4'-P energy: -17.213
tors. eta vs tors. theta energy: -44.227
Dist. restrs. and SS energy: 23.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 24
Temperature: 0.800000
Total energy: -1092.421676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.421676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.663136 (E_RNA)
where:
Base-Base interactions energy: -783.940
where: short stacking energy: -299.484
Base-Backbone interact. energy: 0.041
local terms energy: -312.763996
where:
bonds (distance) C4'-P energy: -66.633
bonds (distance) P-C4' energy: -63.383
flat angles C4'-P-C4' energy: -65.313
flat angles P-C4'-P energy: -35.180
tors. eta vs tors. theta energy: -82.254
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: 2, replica: 1
=====================================
Write number: 24
Temperature: 0.861111
Total energy: -1052.037482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.037482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.105171 (E_RNA)
where:
Base-Base interactions energy: -763.208
where: short stacking energy: -303.175
Base-Backbone interact. energy: -1.219
local terms energy: -288.677815
where:
bonds (distance) C4'-P energy: -56.377
bonds (distance) P-C4' energy: -62.717
flat angles C4'-P-C4' energy: -56.144
flat angles P-C4'-P energy: -39.344
tors. eta vs tors. theta energy: -74.096
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: 4
=====================================
Write number: 24
Temperature: 0.922222
Total energy: -1056.209929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.209929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.779389 (E_RNA)
where:
Base-Base interactions energy: -761.397
where: short stacking energy: -277.166
Base-Backbone interact. energy: -0.833
local terms energy: -294.549683
where:
bonds (distance) C4'-P energy: -58.973
bonds (distance) P-C4' energy: -65.185
flat angles C4'-P-C4' energy: -70.782
flat angles P-C4'-P energy: -34.659
tors. eta vs tors. theta energy: -64.951
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: 10
=====================================
Write number: 24
Temperature: 0.983333
Total energy: -1026.031777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.031777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.974844 (E_RNA)
where:
Base-Base interactions energy: -745.205
where: short stacking energy: -272.801
Base-Backbone interact. energy: 7.160
local terms energy: -288.930040
where:
bonds (distance) C4'-P energy: -61.757
bonds (distance) P-C4' energy: -56.181
flat angles C4'-P-C4' energy: -59.839
flat angles P-C4'-P energy: -49.167
tors. eta vs tors. theta energy: -61.987
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: 5, replica: 2
=====================================
Write number: 24
Temperature: 1.044444
Total energy: -1016.470601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.470601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.987234 (E_RNA)
where:
Base-Base interactions energy: -732.945
where: short stacking energy: -269.977
Base-Backbone interact. energy: 1.926
local terms energy: -286.968897
where:
bonds (distance) C4'-P energy: -59.582
bonds (distance) P-C4' energy: -52.827
flat angles C4'-P-C4' energy: -59.593
flat angles P-C4'-P energy: -37.281
tors. eta vs tors. theta energy: -77.685
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: 6, replica: 3
=====================================
Write number: 24
Temperature: 1.105556
Total energy: -982.303139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.303139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.977242 (E_RNA)
where:
Base-Base interactions energy: -714.274
where: short stacking energy: -271.291
Base-Backbone interact. energy: 1.188
local terms energy: -270.891544
where:
bonds (distance) C4'-P energy: -53.725
bonds (distance) P-C4' energy: -44.554
flat angles C4'-P-C4' energy: -58.051
flat angles P-C4'-P energy: -43.895
tors. eta vs tors. theta energy: -70.667
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: 8
=====================================
Write number: 24
Temperature: 1.166667
Total energy: -886.110344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.110344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.878108 (E_RNA)
where:
Base-Base interactions energy: -620.516
where: short stacking energy: -255.917
Base-Backbone interact. energy: 1.059
local terms energy: -282.421269
where:
bonds (distance) C4'-P energy: -45.031
bonds (distance) P-C4' energy: -58.188
flat angles C4'-P-C4' energy: -65.894
flat angles P-C4'-P energy: -43.460
tors. eta vs tors. theta energy: -69.848
Dist. restrs. and SS energy: 15.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 24
Temperature: 1.227778
Total energy: -933.620146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.620146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.488496 (E_RNA)
where:
Base-Base interactions energy: -680.801
where: short stacking energy: -268.777
Base-Backbone interact. energy: -1.182
local terms energy: -254.505635
where:
bonds (distance) C4'-P energy: -55.569
bonds (distance) P-C4' energy: -49.229
flat angles C4'-P-C4' energy: -41.257
flat angles P-C4'-P energy: -32.361
tors. eta vs tors. theta energy: -76.090
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 24
Temperature: 1.288889
Total energy: -768.728227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.728227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.100628 (E_RNA)
where:
Base-Base interactions energy: -559.324
where: short stacking energy: -212.762
Base-Backbone interact. energy: -1.250
local terms energy: -229.526515
where:
bonds (distance) C4'-P energy: -47.254
bonds (distance) P-C4' energy: -51.371
flat angles C4'-P-C4' energy: -45.643
flat angles P-C4'-P energy: -33.151
tors. eta vs tors. theta energy: -52.107
Dist. restrs. and SS energy: 21.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -653.648619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.648619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.881684 (E_RNA)
where:
Base-Base interactions energy: -475.419
where: short stacking energy: -190.459
Base-Backbone interact. energy: -1.787
local terms energy: -209.675648
where:
bonds (distance) C4'-P energy: -45.008
bonds (distance) P-C4' energy: -45.798
flat angles C4'-P-C4' energy: -50.790
flat angles P-C4'-P energy: -23.780
tors. eta vs tors. theta energy: -44.300
Dist. restrs. and SS energy: 33.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 25
Temperature: 0.800000
Total energy: -1100.456706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.456706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.653495 (E_RNA)
where:
Base-Base interactions energy: -784.352
where: short stacking energy: -304.939
Base-Backbone interact. energy: -1.987
local terms energy: -318.314240
where:
bonds (distance) C4'-P energy: -66.661
bonds (distance) P-C4' energy: -56.414
flat angles C4'-P-C4' energy: -69.173
flat angles P-C4'-P energy: -44.281
tors. eta vs tors. theta energy: -81.787
Dist. restrs. and SS energy: 4.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 25
Temperature: 0.861111
Total energy: -1083.104478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.104478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.814643 (E_RNA)
where:
Base-Base interactions energy: -776.945
where: short stacking energy: -285.133
Base-Backbone interact. energy: -1.274
local terms energy: -305.595308
where:
bonds (distance) C4'-P energy: -61.286
bonds (distance) P-C4' energy: -61.255
flat angles C4'-P-C4' energy: -64.776
flat angles P-C4'-P energy: -47.821
tors. eta vs tors. theta energy: -70.458
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: 3, replica: 1
=====================================
Write number: 25
Temperature: 0.922222
Total energy: -1042.662776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.662776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.855301 (E_RNA)
where:
Base-Base interactions energy: -744.393
where: short stacking energy: -288.908
Base-Backbone interact. energy: -1.953
local terms energy: -298.509221
where:
bonds (distance) C4'-P energy: -60.149
bonds (distance) P-C4' energy: -58.548
flat angles C4'-P-C4' energy: -63.634
flat angles P-C4'-P energy: -41.575
tors. eta vs tors. theta energy: -74.604
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 25
Temperature: 0.983333
Total energy: -1047.320248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.320248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.421099 (E_RNA)
where:
Base-Base interactions energy: -742.258
where: short stacking energy: -282.587
Base-Backbone interact. energy: 5.898
local terms energy: -312.061516
where:
bonds (distance) C4'-P energy: -54.589
bonds (distance) P-C4' energy: -65.759
flat angles C4'-P-C4' energy: -67.145
flat angles P-C4'-P energy: -53.906
tors. eta vs tors. theta energy: -70.663
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: 5, replica: 10
=====================================
Write number: 25
Temperature: 1.044444
Total energy: -1004.139904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.139904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.946953 (E_RNA)
where:
Base-Base interactions energy: -719.757
where: short stacking energy: -276.422
Base-Backbone interact. energy: 0.176
local terms energy: -286.365210
where:
bonds (distance) C4'-P energy: -53.341
bonds (distance) P-C4' energy: -65.799
flat angles C4'-P-C4' energy: -58.311
flat angles P-C4'-P energy: -38.345
tors. eta vs tors. theta energy: -70.570
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 25
Temperature: 1.105556
Total energy: -984.071801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.071801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.643386 (E_RNA)
where:
Base-Base interactions energy: -723.316
where: short stacking energy: -274.298
Base-Backbone interact. energy: 1.920
local terms energy: -264.247675
where:
bonds (distance) C4'-P energy: -46.721
bonds (distance) P-C4' energy: -52.054
flat angles C4'-P-C4' energy: -57.871
flat angles P-C4'-P energy: -33.214
tors. eta vs tors. theta energy: -74.387
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 25
Temperature: 1.166667
Total energy: -885.131787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.131787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.481384 (E_RNA)
where:
Base-Base interactions energy: -632.194
where: short stacking energy: -235.913
Base-Backbone interact. energy: -1.735
local terms energy: -262.552702
where:
bonds (distance) C4'-P energy: -45.846
bonds (distance) P-C4' energy: -62.652
flat angles C4'-P-C4' energy: -51.234
flat angles P-C4'-P energy: -38.715
tors. eta vs tors. theta energy: -64.105
Dist. restrs. and SS energy: 11.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 25
Temperature: 1.227778
Total energy: -903.929789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.929789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.068856 (E_RNA)
where:
Base-Base interactions energy: -650.127
where: short stacking energy: -253.334
Base-Backbone interact. energy: 0.456
local terms energy: -261.398507
where:
bonds (distance) C4'-P energy: -45.748
bonds (distance) P-C4' energy: -59.241
flat angles C4'-P-C4' energy: -60.070
flat angles P-C4'-P energy: -30.165
tors. eta vs tors. theta energy: -66.175
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: 9, replica: 6
=====================================
Write number: 25
Temperature: 1.288889
Total energy: -769.310308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.310308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.975945 (E_RNA)
where:
Base-Base interactions energy: -575.436
where: short stacking energy: -196.542
Base-Backbone interact. energy: 12.047
local terms energy: -209.587398
where:
bonds (distance) C4'-P energy: -37.848
bonds (distance) P-C4' energy: -43.902
flat angles C4'-P-C4' energy: -49.405
flat angles P-C4'-P energy: -28.702
tors. eta vs tors. theta energy: -49.731
Dist. restrs. and SS energy: 3.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -605.170232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.170232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.912206 (E_RNA)
where:
Base-Base interactions energy: -448.553
where: short stacking energy: -171.528
Base-Backbone interact. energy: -2.494
local terms energy: -187.865510
where:
bonds (distance) C4'-P energy: -43.699
bonds (distance) P-C4' energy: -47.230
flat angles C4'-P-C4' energy: -55.725
flat angles P-C4'-P energy: -15.548
tors. eta vs tors. theta energy: -25.663
Dist. restrs. and SS energy: 33.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 26
Temperature: 0.800000
Total energy: -1104.445254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.445254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.573740 (E_RNA)
where:
Base-Base interactions energy: -787.693
where: short stacking energy: -304.854
Base-Backbone interact. energy: -0.234
local terms energy: -320.646684
where:
bonds (distance) C4'-P energy: -64.556
bonds (distance) P-C4' energy: -66.932
flat angles C4'-P-C4' energy: -64.364
flat angles P-C4'-P energy: -37.858
tors. eta vs tors. theta energy: -86.937
Dist. restrs. and SS energy: 4.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 26
Temperature: 0.861111
Total energy: -1076.838182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.838182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.037077 (E_RNA)
where:
Base-Base interactions energy: -799.764
where: short stacking energy: -284.894
Base-Backbone interact. energy: -1.004
local terms energy: -276.269763
where:
bonds (distance) C4'-P energy: -53.804
bonds (distance) P-C4' energy: -51.262
flat angles C4'-P-C4' energy: -64.070
flat angles P-C4'-P energy: -42.168
tors. eta vs tors. theta energy: -64.965
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 26
Temperature: 0.922222
Total energy: -1064.365656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.365656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.109784 (E_RNA)
where:
Base-Base interactions energy: -769.383
where: short stacking energy: -293.252
Base-Backbone interact. energy: -1.796
local terms energy: -293.930974
where:
bonds (distance) C4'-P energy: -64.004
bonds (distance) P-C4' energy: -54.053
flat angles C4'-P-C4' energy: -58.197
flat angles P-C4'-P energy: -37.907
tors. eta vs tors. theta energy: -79.770
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: 2
=====================================
Write number: 26
Temperature: 0.983333
Total energy: -1042.682002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.682002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.282962 (E_RNA)
where:
Base-Base interactions energy: -744.030
where: short stacking energy: -292.938
Base-Backbone interact. energy: 0.509
local terms energy: -299.762101
where:
bonds (distance) C4'-P energy: -61.477
bonds (distance) P-C4' energy: -56.168
flat angles C4'-P-C4' energy: -58.100
flat angles P-C4'-P energy: -41.556
tors. eta vs tors. theta energy: -82.460
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 26
Temperature: 1.044444
Total energy: -993.979979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.979979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.188347 (E_RNA)
where:
Base-Base interactions energy: -714.281
where: short stacking energy: -264.760
Base-Backbone interact. energy: 0.178
local terms energy: -281.085764
where:
bonds (distance) C4'-P energy: -53.143
bonds (distance) P-C4' energy: -57.124
flat angles C4'-P-C4' energy: -56.992
flat angles P-C4'-P energy: -43.079
tors. eta vs tors. theta energy: -70.748
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: 6, replica: 3
=====================================
Write number: 26
Temperature: 1.105556
Total energy: -963.382389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.382389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.597727 (E_RNA)
where:
Base-Base interactions energy: -696.067
where: short stacking energy: -266.011
Base-Backbone interact. energy: -0.773
local terms energy: -268.758148
where:
bonds (distance) C4'-P energy: -42.910
bonds (distance) P-C4' energy: -44.473
flat angles C4'-P-C4' energy: -63.815
flat angles P-C4'-P energy: -43.295
tors. eta vs tors. theta energy: -74.266
Dist. restrs. and SS energy: 2.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 26
Temperature: 1.166667
Total energy: -921.374720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.374720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.284871 (E_RNA)
where:
Base-Base interactions energy: -654.302
where: short stacking energy: -257.972
Base-Backbone interact. energy: -0.351
local terms energy: -275.632301
where:
bonds (distance) C4'-P energy: -49.957
bonds (distance) P-C4' energy: -52.252
flat angles C4'-P-C4' energy: -69.549
flat angles P-C4'-P energy: -36.116
tors. eta vs tors. theta energy: -67.759
Dist. restrs. and SS energy: 8.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 26
Temperature: 1.227778
Total energy: -894.232015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.232015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.502993 (E_RNA)
where:
Base-Base interactions energy: -625.806
where: short stacking energy: -244.767
Base-Backbone interact. energy: -1.323
local terms energy: -274.373746
where:
bonds (distance) C4'-P energy: -49.880
bonds (distance) P-C4' energy: -59.442
flat angles C4'-P-C4' energy: -58.456
flat angles P-C4'-P energy: -39.748
tors. eta vs tors. theta energy: -66.848
Dist. restrs. and SS energy: 7.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 26
Temperature: 1.288889
Total energy: -754.642745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.642745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.367679 (E_RNA)
where:
Base-Base interactions energy: -566.406
where: short stacking energy: -220.862
Base-Backbone interact. energy: 3.375
local terms energy: -210.336716
where:
bonds (distance) C4'-P energy: -47.793
bonds (distance) P-C4' energy: -40.465
flat angles C4'-P-C4' energy: -49.998
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -47.869
Dist. restrs. and SS energy: 18.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -639.948644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.948644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.622982 (E_RNA)
where:
Base-Base interactions energy: -458.762
where: short stacking energy: -174.129
Base-Backbone interact. energy: -1.729
local terms energy: -207.131851
where:
bonds (distance) C4'-P energy: -44.551
bonds (distance) P-C4' energy: -55.222
flat angles C4'-P-C4' energy: -43.256
flat angles P-C4'-P energy: -34.515
tors. eta vs tors. theta energy: -29.588
Dist. restrs. and SS energy: 27.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 27
Temperature: 0.800000
Total energy: -1099.924235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.924235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.332233 (E_RNA)
where:
Base-Base interactions energy: -784.641
where: short stacking energy: -303.535
Base-Backbone interact. energy: -1.534
local terms energy: -318.156732
where:
bonds (distance) C4'-P energy: -62.389
bonds (distance) P-C4' energy: -64.413
flat angles C4'-P-C4' energy: -64.720
flat angles P-C4'-P energy: -42.472
tors. eta vs tors. theta energy: -84.163
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: 2, replica: 4
=====================================
Write number: 27
Temperature: 0.861111
Total energy: -1071.726411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.726411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.121261 (E_RNA)
where:
Base-Base interactions energy: -769.904
where: short stacking energy: -288.803
Base-Backbone interact. energy: -2.873
local terms energy: -299.344171
where:
bonds (distance) C4'-P energy: -66.375
bonds (distance) P-C4' energy: -61.494
flat angles C4'-P-C4' energy: -64.495
flat angles P-C4'-P energy: -40.631
tors. eta vs tors. theta energy: -66.349
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 27
Temperature: 0.922222
Total energy: -1059.516833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.516833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.707602 (E_RNA)
where:
Base-Base interactions energy: -762.665
where: short stacking energy: -288.101
Base-Backbone interact. energy: -1.635
local terms energy: -297.407154
where:
bonds (distance) C4'-P energy: -54.391
bonds (distance) P-C4' energy: -54.323
flat angles C4'-P-C4' energy: -69.491
flat angles P-C4'-P energy: -38.935
tors. eta vs tors. theta energy: -80.267
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 27
Temperature: 0.983333
Total energy: -1037.703917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.703917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.585977 (E_RNA)
where:
Base-Base interactions energy: -749.679
where: short stacking energy: -286.199
Base-Backbone interact. energy: 1.283
local terms energy: -290.190645
where:
bonds (distance) C4'-P energy: -53.342
bonds (distance) P-C4' energy: -59.310
flat angles C4'-P-C4' energy: -60.482
flat angles P-C4'-P energy: -40.943
tors. eta vs tors. theta energy: -76.114
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 27
Temperature: 1.044444
Total energy: -978.924447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.924447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.577521 (E_RNA)
where:
Base-Base interactions energy: -695.672
where: short stacking energy: -256.707
Base-Backbone interact. energy: 1.824
local terms energy: -286.729114
where:
bonds (distance) C4'-P energy: -56.816
bonds (distance) P-C4' energy: -61.044
flat angles C4'-P-C4' energy: -58.459
flat angles P-C4'-P energy: -40.382
tors. eta vs tors. theta energy: -70.028
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: 6, replica: 7
=====================================
Write number: 27
Temperature: 1.105556
Total energy: -974.343102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.343102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.758416 (E_RNA)
where:
Base-Base interactions energy: -735.008
where: short stacking energy: -278.367
Base-Backbone interact. energy: 1.880
local terms energy: -246.630751
where:
bonds (distance) C4'-P energy: -47.296
bonds (distance) P-C4' energy: -43.507
flat angles C4'-P-C4' energy: -54.105
flat angles P-C4'-P energy: -31.183
tors. eta vs tors. theta energy: -70.540
Dist. restrs. and SS energy: 5.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 27
Temperature: 1.166667
Total energy: -961.030996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.030996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.849135 (E_RNA)
where:
Base-Base interactions energy: -693.414
where: short stacking energy: -280.821
Base-Backbone interact. energy: 0.008
local terms energy: -269.443046
where:
bonds (distance) C4'-P energy: -61.462
bonds (distance) P-C4' energy: -55.039
flat angles C4'-P-C4' energy: -50.940
flat angles P-C4'-P energy: -25.564
tors. eta vs tors. theta energy: -76.438
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 27
Temperature: 1.227778
Total energy: -875.855505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.855505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.603584 (E_RNA)
where:
Base-Base interactions energy: -640.605
where: short stacking energy: -256.561
Base-Backbone interact. energy: 10.954
local terms energy: -261.952668
where:
bonds (distance) C4'-P energy: -56.301
bonds (distance) P-C4' energy: -47.283
flat angles C4'-P-C4' energy: -55.813
flat angles P-C4'-P energy: -35.643
tors. eta vs tors. theta energy: -66.913
Dist. restrs. and SS energy: 15.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 27
Temperature: 1.288889
Total energy: -738.066740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.066740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.958985 (E_RNA)
where:
Base-Base interactions energy: -542.255
where: short stacking energy: -210.009
Base-Backbone interact. energy: -1.285
local terms energy: -213.419375
where:
bonds (distance) C4'-P energy: -60.422
bonds (distance) P-C4' energy: -42.627
flat angles C4'-P-C4' energy: -37.644
flat angles P-C4'-P energy: -18.982
tors. eta vs tors. theta energy: -53.744
Dist. restrs. and SS energy: 18.892 (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: 5
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -626.076944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.076944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.797304 (E_RNA)
where:
Base-Base interactions energy: -427.054
where: short stacking energy: -157.815
Base-Backbone interact. energy: 1.968
local terms energy: -222.710774
where:
bonds (distance) C4'-P energy: -42.468
bonds (distance) P-C4' energy: -50.026
flat angles C4'-P-C4' energy: -58.148
flat angles P-C4'-P energy: -29.402
tors. eta vs tors. theta energy: -42.668
Dist. restrs. and SS energy: 21.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 28
Temperature: 0.800000
Total energy: -1077.811293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.811293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.285769 (E_RNA)
where:
Base-Base interactions energy: -773.141
where: short stacking energy: -286.339
Base-Backbone interact. energy: -3.433
local terms energy: -301.712221
where:
bonds (distance) C4'-P energy: -62.283
bonds (distance) P-C4' energy: -69.259
flat angles C4'-P-C4' energy: -57.505
flat angles P-C4'-P energy: -49.789
tors. eta vs tors. theta energy: -62.875
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: 9
=====================================
Write number: 28
Temperature: 0.861111
Total energy: -1065.322741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.322741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.714239 (E_RNA)
where:
Base-Base interactions energy: -777.393
where: short stacking energy: -300.662
Base-Backbone interact. energy: -1.387
local terms energy: -291.933844
where:
bonds (distance) C4'-P energy: -64.637
bonds (distance) P-C4' energy: -61.544
flat angles C4'-P-C4' energy: -58.550
flat angles P-C4'-P energy: -26.125
tors. eta vs tors. theta energy: -81.078
Dist. restrs. and SS energy: 5.391 (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: 1
=====================================
Write number: 28
Temperature: 0.922222
Total energy: -1081.855612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.855612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.615081 (E_RNA)
where:
Base-Base interactions energy: -785.310
where: short stacking energy: -296.079
Base-Backbone interact. energy: 1.514
local terms energy: -298.818988
where:
bonds (distance) C4'-P energy: -59.401
bonds (distance) P-C4' energy: -54.758
flat angles C4'-P-C4' energy: -65.685
flat angles P-C4'-P energy: -43.712
tors. eta vs tors. theta energy: -75.264
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 28
Temperature: 0.983333
Total energy: -1039.430692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.430692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.907918 (E_RNA)
where:
Base-Base interactions energy: -748.701
where: short stacking energy: -282.817
Base-Backbone interact. energy: -0.422
local terms energy: -290.784184
where:
bonds (distance) C4'-P energy: -60.159
bonds (distance) P-C4' energy: -51.559
flat angles C4'-P-C4' energy: -62.220
flat angles P-C4'-P energy: -46.916
tors. eta vs tors. theta energy: -69.931
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 28
Temperature: 1.044444
Total energy: -1000.026812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.026812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.980676 (E_RNA)
where:
Base-Base interactions energy: -726.725
where: short stacking energy: -277.774
Base-Backbone interact. energy: 0.059
local terms energy: -276.314095
where:
bonds (distance) C4'-P energy: -53.539
bonds (distance) P-C4' energy: -53.611
flat angles C4'-P-C4' energy: -60.602
flat angles P-C4'-P energy: -40.460
tors. eta vs tors. theta energy: -68.102
Dist. restrs. and SS energy: 2.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 28
Temperature: 1.105556
Total energy: -961.869389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.869389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.352168 (E_RNA)
where:
Base-Base interactions energy: -697.955
where: short stacking energy: -264.462
Base-Backbone interact. energy: 0.831
local terms energy: -268.228435
where:
bonds (distance) C4'-P energy: -44.317
bonds (distance) P-C4' energy: -55.865
flat angles C4'-P-C4' energy: -56.870
flat angles P-C4'-P energy: -33.564
tors. eta vs tors. theta energy: -77.613
Dist. restrs. and SS energy: 3.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 28
Temperature: 1.166667
Total energy: -954.561366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.561366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.802946 (E_RNA)
where:
Base-Base interactions energy: -692.974
where: short stacking energy: -270.434
Base-Backbone interact. energy: -3.370
local terms energy: -262.458168
where:
bonds (distance) C4'-P energy: -52.300
bonds (distance) P-C4' energy: -51.093
flat angles C4'-P-C4' energy: -58.591
flat angles P-C4'-P energy: -28.295
tors. eta vs tors. theta energy: -72.180
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: 8, replica: 8
=====================================
Write number: 28
Temperature: 1.227778
Total energy: -892.834158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.834158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.745200 (E_RNA)
where:
Base-Base interactions energy: -634.778
where: short stacking energy: -235.058
Base-Backbone interact. energy: -0.462
local terms energy: -260.505262
where:
bonds (distance) C4'-P energy: -49.805
bonds (distance) P-C4' energy: -52.297
flat angles C4'-P-C4' energy: -54.815
flat angles P-C4'-P energy: -40.781
tors. eta vs tors. theta energy: -62.808
Dist. restrs. and SS energy: 2.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 28
Temperature: 1.288889
Total energy: -750.762094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.762094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.793478 (E_RNA)
where:
Base-Base interactions energy: -538.477
where: short stacking energy: -215.995
Base-Backbone interact. energy: -0.794
local terms energy: -231.522453
where:
bonds (distance) C4'-P energy: -41.707
bonds (distance) P-C4' energy: -49.339
flat angles C4'-P-C4' energy: -54.242
flat angles P-C4'-P energy: -36.733
tors. eta vs tors. theta energy: -49.502
Dist. restrs. and SS energy: 20.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -599.016859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.016859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.677841 (E_RNA)
where:
Base-Base interactions energy: -429.124
where: short stacking energy: -180.446
Base-Backbone interact. energy: 0.990
local terms energy: -198.543681
where:
bonds (distance) C4'-P energy: -53.489
bonds (distance) P-C4' energy: -42.746
flat angles C4'-P-C4' energy: -43.995
flat angles P-C4'-P energy: -24.692
tors. eta vs tors. theta energy: -33.621
Dist. restrs. and SS energy: 27.661 (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: 4
=====================================
Write number: 29
Temperature: 0.800000
Total energy: -1084.151075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.151075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.559968 (E_RNA)
where:
Base-Base interactions energy: -771.583
where: short stacking energy: -285.972
Base-Backbone interact. energy: -4.022
local terms energy: -308.955086
where:
bonds (distance) C4'-P energy: -58.221
bonds (distance) P-C4' energy: -63.330
flat angles C4'-P-C4' energy: -71.189
flat angles P-C4'-P energy: -42.050
tors. eta vs tors. theta energy: -74.164
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 29
Temperature: 0.861111
Total energy: -1082.228630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.228630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.398695 (E_RNA)
where:
Base-Base interactions energy: -789.466
where: short stacking energy: -270.848
Base-Backbone interact. energy: -2.060
local terms energy: -292.873043
where:
bonds (distance) C4'-P energy: -58.788
bonds (distance) P-C4' energy: -58.666
flat angles C4'-P-C4' energy: -63.387
flat angles P-C4'-P energy: -36.739
tors. eta vs tors. theta energy: -75.293
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 29
Temperature: 0.922222
Total energy: -1048.439326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.439326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.010841 (E_RNA)
where:
Base-Base interactions energy: -747.277
where: short stacking energy: -297.527
Base-Backbone interact. energy: 0.857
local terms energy: -305.590481
where:
bonds (distance) C4'-P energy: -61.012
bonds (distance) P-C4' energy: -54.563
flat angles C4'-P-C4' energy: -66.195
flat angles P-C4'-P energy: -46.024
tors. eta vs tors. theta energy: -77.797
Dist. restrs. and SS energy: 3.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 29
Temperature: 0.983333
Total energy: -1037.324852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.324852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.176728 (E_RNA)
where:
Base-Base interactions energy: -760.490
where: short stacking energy: -279.868
Base-Backbone interact. energy: -0.828
local terms energy: -276.859113
where:
bonds (distance) C4'-P energy: -51.953
bonds (distance) P-C4' energy: -52.173
flat angles C4'-P-C4' energy: -57.665
flat angles P-C4'-P energy: -41.007
tors. eta vs tors. theta energy: -74.061
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 29
Temperature: 1.044444
Total energy: -1006.418520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.418520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.353480 (E_RNA)
where:
Base-Base interactions energy: -732.173
where: short stacking energy: -283.071
Base-Backbone interact. energy: 2.077
local terms energy: -277.256782
where:
bonds (distance) C4'-P energy: -59.460
bonds (distance) P-C4' energy: -47.645
flat angles C4'-P-C4' energy: -54.846
flat angles P-C4'-P energy: -36.502
tors. eta vs tors. theta energy: -78.803
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: 6, replica: 3
=====================================
Write number: 29
Temperature: 1.105556
Total energy: -993.627027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.627027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.415002 (E_RNA)
where:
Base-Base interactions energy: -709.742
where: short stacking energy: -278.528
Base-Backbone interact. energy: -1.575
local terms energy: -284.097766
where:
bonds (distance) C4'-P energy: -51.680
bonds (distance) P-C4' energy: -52.032
flat angles C4'-P-C4' energy: -61.682
flat angles P-C4'-P energy: -40.872
tors. eta vs tors. theta energy: -77.832
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 29
Temperature: 1.166667
Total energy: -931.709141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.709141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.225878 (E_RNA)
where:
Base-Base interactions energy: -686.956
where: short stacking energy: -256.423
Base-Backbone interact. energy: -2.028
local terms energy: -245.241599
where:
bonds (distance) C4'-P energy: -50.870
bonds (distance) P-C4' energy: -37.038
flat angles C4'-P-C4' energy: -50.568
flat angles P-C4'-P energy: -36.025
tors. eta vs tors. theta energy: -70.741
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: 8, replica: 8
=====================================
Write number: 29
Temperature: 1.227778
Total energy: -896.693903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.693903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.790976 (E_RNA)
where:
Base-Base interactions energy: -630.737
where: short stacking energy: -241.040
Base-Backbone interact. energy: 0.516
local terms energy: -277.570423
where:
bonds (distance) C4'-P energy: -55.794
bonds (distance) P-C4' energy: -54.773
flat angles C4'-P-C4' energy: -59.474
flat angles P-C4'-P energy: -43.885
tors. eta vs tors. theta energy: -63.644
Dist. restrs. and SS energy: 11.097 (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: 6
=====================================
Write number: 29
Temperature: 1.288889
Total energy: -754.691220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.691220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.761876 (E_RNA)
where:
Base-Base interactions energy: -532.396
where: short stacking energy: -201.886
Base-Backbone interact. energy: -3.203
local terms energy: -232.162927
where:
bonds (distance) C4'-P energy: -50.360
bonds (distance) P-C4' energy: -50.724
flat angles C4'-P-C4' energy: -54.228
flat angles P-C4'-P energy: -22.799
tors. eta vs tors. theta energy: -54.052
Dist. restrs. and SS energy: 13.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -637.918675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.918675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.382272 (E_RNA)
where:
Base-Base interactions energy: -468.754
where: short stacking energy: -176.562
Base-Backbone interact. energy: 0.767
local terms energy: -195.395577
where:
bonds (distance) C4'-P energy: -36.120
bonds (distance) P-C4' energy: -46.736
flat angles C4'-P-C4' energy: -45.907
flat angles P-C4'-P energy: -35.474
tors. eta vs tors. theta energy: -31.158
Dist. restrs. and SS energy: 25.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 30
Temperature: 0.800000
Total energy: -1094.412350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.412350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.573535 (E_RNA)
where:
Base-Base interactions energy: -784.943
where: short stacking energy: -287.874
Base-Backbone interact. energy: -0.150
local terms energy: -309.480032
where:
bonds (distance) C4'-P energy: -63.459
bonds (distance) P-C4' energy: -68.375
flat angles C4'-P-C4' energy: -64.772
flat angles P-C4'-P energy: -46.649
tors. eta vs tors. theta energy: -66.224
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 30
Temperature: 0.861111
Total energy: -1080.151433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.151433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.879884 (E_RNA)
where:
Base-Base interactions energy: -787.796
where: short stacking energy: -283.808
Base-Backbone interact. energy: -2.808
local terms energy: -291.276563
where:
bonds (distance) C4'-P energy: -62.644
bonds (distance) P-C4' energy: -56.269
flat angles C4'-P-C4' energy: -62.146
flat angles P-C4'-P energy: -31.983
tors. eta vs tors. theta energy: -78.234
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: 3, replica: 1
=====================================
Write number: 30
Temperature: 0.922222
Total energy: -1075.148454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.148454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.111071 (E_RNA)
where:
Base-Base interactions energy: -784.238
where: short stacking energy: -299.497
Base-Backbone interact. energy: -3.110
local terms energy: -288.763862
where:
bonds (distance) C4'-P energy: -51.839
bonds (distance) P-C4' energy: -52.069
flat angles C4'-P-C4' energy: -57.868
flat angles P-C4'-P energy: -46.822
tors. eta vs tors. theta energy: -80.166
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: 4, replica: 2
=====================================
Write number: 30
Temperature: 0.983333
Total energy: -1020.895544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.895544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.716789 (E_RNA)
where:
Base-Base interactions energy: -730.178
where: short stacking energy: -277.402
Base-Backbone interact. energy: 0.964
local terms energy: -292.502476
where:
bonds (distance) C4'-P energy: -53.328
bonds (distance) P-C4' energy: -63.018
flat angles C4'-P-C4' energy: -69.591
flat angles P-C4'-P energy: -36.158
tors. eta vs tors. theta energy: -70.408
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 30
Temperature: 1.044444
Total energy: -995.056000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.056000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.888406 (E_RNA)
where:
Base-Base interactions energy: -715.550
where: short stacking energy: -271.910
Base-Backbone interact. energy: -3.244
local terms energy: -277.094926
where:
bonds (distance) C4'-P energy: -45.731
bonds (distance) P-C4' energy: -53.082
flat angles C4'-P-C4' energy: -68.214
flat angles P-C4'-P energy: -41.224
tors. eta vs tors. theta energy: -68.845
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: 6, replica: 10
=====================================
Write number: 30
Temperature: 1.105556
Total energy: -979.973464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.973464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.702688 (E_RNA)
where:
Base-Base interactions energy: -715.192
where: short stacking energy: -272.095
Base-Backbone interact. energy: 0.634
local terms energy: -267.143807
where:
bonds (distance) C4'-P energy: -49.660
bonds (distance) P-C4' energy: -54.062
flat angles C4'-P-C4' energy: -59.250
flat angles P-C4'-P energy: -35.294
tors. eta vs tors. theta energy: -68.878
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: 7, replica: 8
=====================================
Write number: 30
Temperature: 1.166667
Total energy: -917.053035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.053035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.107058 (E_RNA)
where:
Base-Base interactions energy: -648.994
where: short stacking energy: -237.245
Base-Backbone interact. energy: -0.492
local terms energy: -274.620861
where:
bonds (distance) C4'-P energy: -57.201
bonds (distance) P-C4' energy: -53.496
flat angles C4'-P-C4' energy: -65.596
flat angles P-C4'-P energy: -25.952
tors. eta vs tors. theta energy: -72.376
Dist. restrs. and SS energy: 7.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 30
Temperature: 1.227778
Total energy: -918.185393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.185393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.240606 (E_RNA)
where:
Base-Base interactions energy: -669.719
where: short stacking energy: -243.137
Base-Backbone interact. energy: 4.082
local terms energy: -256.603726
where:
bonds (distance) C4'-P energy: -41.626
bonds (distance) P-C4' energy: -57.918
flat angles C4'-P-C4' energy: -57.068
flat angles P-C4'-P energy: -35.782
tors. eta vs tors. theta energy: -64.210
Dist. restrs. and SS energy: 4.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 30
Temperature: 1.288889
Total energy: -780.783372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.783372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.782025 (E_RNA)
where:
Base-Base interactions energy: -553.853
where: short stacking energy: -206.602
Base-Backbone interact. energy: -1.834
local terms energy: -233.095916
where:
bonds (distance) C4'-P energy: -57.854
bonds (distance) P-C4' energy: -44.743
flat angles C4'-P-C4' energy: -53.751
flat angles P-C4'-P energy: -30.666
tors. eta vs tors. theta energy: -46.082
Dist. restrs. and SS energy: 7.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -639.258851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.258851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.508808 (E_RNA)
where:
Base-Base interactions energy: -460.317
where: short stacking energy: -169.580
Base-Backbone interact. energy: -2.865
local terms energy: -200.326850
where:
bonds (distance) C4'-P energy: -45.552
bonds (distance) P-C4' energy: -43.737
flat angles C4'-P-C4' energy: -51.569
flat angles P-C4'-P energy: -22.022
tors. eta vs tors. theta energy: -37.447
Dist. restrs. and SS energy: 24.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 31
Temperature: 0.800000
Total energy: -1098.813523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.813523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.192468 (E_RNA)
where:
Base-Base interactions energy: -806.858
where: short stacking energy: -292.564
Base-Backbone interact. energy: -1.618
local terms energy: -290.716249
where:
bonds (distance) C4'-P energy: -61.064
bonds (distance) P-C4' energy: -63.090
flat angles C4'-P-C4' energy: -62.156
flat angles P-C4'-P energy: -37.650
tors. eta vs tors. theta energy: -66.757
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 31
Temperature: 0.861111
Total energy: -1071.582224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.582224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.488310 (E_RNA)
where:
Base-Base interactions energy: -781.571
where: short stacking energy: -285.564
Base-Backbone interact. energy: 8.058
local terms energy: -300.975540
where:
bonds (distance) C4'-P energy: -52.670
bonds (distance) P-C4' energy: -65.409
flat angles C4'-P-C4' energy: -64.869
flat angles P-C4'-P energy: -40.590
tors. eta vs tors. theta energy: -77.437
Dist. restrs. and SS energy: 2.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 31
Temperature: 0.922222
Total energy: -1056.242637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.242637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.178186 (E_RNA)
where:
Base-Base interactions energy: -773.133
where: short stacking energy: -284.766
Base-Backbone interact. energy: -2.611
local terms energy: -283.434714
where:
bonds (distance) C4'-P energy: -55.143
bonds (distance) P-C4' energy: -52.329
flat angles C4'-P-C4' energy: -63.936
flat angles P-C4'-P energy: -37.336
tors. eta vs tors. theta energy: -74.691
Dist. restrs. and SS energy: 2.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 31
Temperature: 0.983333
Total energy: -1039.114811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.114811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.432080 (E_RNA)
where:
Base-Base interactions energy: -744.788
where: short stacking energy: -277.978
Base-Backbone interact. energy: -0.763
local terms energy: -293.881132
where:
bonds (distance) C4'-P energy: -52.404
bonds (distance) P-C4' energy: -58.108
flat angles C4'-P-C4' energy: -55.448
flat angles P-C4'-P energy: -47.402
tors. eta vs tors. theta energy: -80.519
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 31
Temperature: 1.044444
Total energy: -1014.774363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.774363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.672937 (E_RNA)
where:
Base-Base interactions energy: -717.015
where: short stacking energy: -271.330
Base-Backbone interact. energy: 0.812
local terms energy: -303.470539
where:
bonds (distance) C4'-P energy: -64.517
bonds (distance) P-C4' energy: -56.763
flat angles C4'-P-C4' energy: -57.786
flat angles P-C4'-P energy: -49.935
tors. eta vs tors. theta energy: -74.469
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: 6, replica: 10
=====================================
Write number: 31
Temperature: 1.105556
Total energy: -973.779801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.779801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.879514 (E_RNA)
where:
Base-Base interactions energy: -716.973
where: short stacking energy: -274.937
Base-Backbone interact. energy: 0.903
local terms energy: -259.809145
where:
bonds (distance) C4'-P energy: -45.248
bonds (distance) P-C4' energy: -52.772
flat angles C4'-P-C4' energy: -56.056
flat angles P-C4'-P energy: -35.603
tors. eta vs tors. theta energy: -70.130
Dist. restrs. and SS energy: 2.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 31
Temperature: 1.166667
Total energy: -903.002089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.002089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.731487 (E_RNA)
where:
Base-Base interactions energy: -647.353
where: short stacking energy: -257.549
Base-Backbone interact. energy: -2.838
local terms energy: -262.540850
where:
bonds (distance) C4'-P energy: -48.967
bonds (distance) P-C4' energy: -50.304
flat angles C4'-P-C4' energy: -62.987
flat angles P-C4'-P energy: -31.271
tors. eta vs tors. theta energy: -69.012
Dist. restrs. and SS energy: 9.729 (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: 7
=====================================
Write number: 31
Temperature: 1.227778
Total energy: -885.420631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.420631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.855241 (E_RNA)
where:
Base-Base interactions energy: -631.572
where: short stacking energy: -256.603
Base-Backbone interact. energy: 4.648
local terms energy: -263.931163
where:
bonds (distance) C4'-P energy: -55.548
bonds (distance) P-C4' energy: -54.602
flat angles C4'-P-C4' energy: -58.007
flat angles P-C4'-P energy: -36.656
tors. eta vs tors. theta energy: -59.118
Dist. restrs. and SS energy: 5.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 31
Temperature: 1.288889
Total energy: -776.043966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.043966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.848236 (E_RNA)
where:
Base-Base interactions energy: -561.725
where: short stacking energy: -208.854
Base-Backbone interact. energy: 0.563
local terms energy: -233.686784
where:
bonds (distance) C4'-P energy: -42.369
bonds (distance) P-C4' energy: -54.159
flat angles C4'-P-C4' energy: -53.924
flat angles P-C4'-P energy: -29.938
tors. eta vs tors. theta energy: -53.297
Dist. restrs. and SS energy: 18.804 (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: 5
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -654.316268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.316268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.311585 (E_RNA)
where:
Base-Base interactions energy: -470.473
where: short stacking energy: -186.504
Base-Backbone interact. energy: 0.602
local terms energy: -208.440625
where:
bonds (distance) C4'-P energy: -40.448
bonds (distance) P-C4' energy: -37.179
flat angles C4'-P-C4' energy: -55.614
flat angles P-C4'-P energy: -29.451
tors. eta vs tors. theta energy: -45.748
Dist. restrs. and SS energy: 23.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 32
Temperature: 0.800000
Total energy: -1098.273501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.273501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.573293 (E_RNA)
where:
Base-Base interactions energy: -783.880
where: short stacking energy: -290.742
Base-Backbone interact. energy: -0.961
local terms energy: -313.732715
where:
bonds (distance) C4'-P energy: -56.021
bonds (distance) P-C4' energy: -70.249
flat angles C4'-P-C4' energy: -70.633
flat angles P-C4'-P energy: -47.823
tors. eta vs tors. theta energy: -69.008
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 32
Temperature: 0.861111
Total energy: -1079.302532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.302532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.982057 (E_RNA)
where:
Base-Base interactions energy: -778.962
where: short stacking energy: -288.985
Base-Backbone interact. energy: -1.584
local terms energy: -300.435957
where:
bonds (distance) C4'-P energy: -59.801
bonds (distance) P-C4' energy: -54.614
flat angles C4'-P-C4' energy: -67.450
flat angles P-C4'-P energy: -35.400
tors. eta vs tors. theta energy: -83.171
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: 3, replica: 2
=====================================
Write number: 32
Temperature: 0.922222
Total energy: -1075.356477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.356477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.760100 (E_RNA)
where:
Base-Base interactions energy: -771.426
where: short stacking energy: -293.414
Base-Backbone interact. energy: -1.034
local terms energy: -303.300340
where:
bonds (distance) C4'-P energy: -59.287
bonds (distance) P-C4' energy: -55.232
flat angles C4'-P-C4' energy: -66.460
flat angles P-C4'-P energy: -41.240
tors. eta vs tors. theta energy: -81.081
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 32
Temperature: 0.983333
Total energy: -1035.904559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.904559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.165087 (E_RNA)
where:
Base-Base interactions energy: -757.274
where: short stacking energy: -293.567
Base-Backbone interact. energy: -1.308
local terms energy: -284.583617
where:
bonds (distance) C4'-P energy: -53.054
bonds (distance) P-C4' energy: -56.527
flat angles C4'-P-C4' energy: -61.108
flat angles P-C4'-P energy: -34.429
tors. eta vs tors. theta energy: -79.465
Dist. restrs. and SS energy: 7.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 32
Temperature: 1.044444
Total energy: -992.065403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.065403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.656925 (E_RNA)
where:
Base-Base interactions energy: -711.901
where: short stacking energy: -279.119
Base-Backbone interact. energy: 1.359
local terms energy: -283.114541
where:
bonds (distance) C4'-P energy: -43.379
bonds (distance) P-C4' energy: -58.094
flat angles C4'-P-C4' energy: -67.822
flat angles P-C4'-P energy: -39.494
tors. eta vs tors. theta energy: -74.327
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: 6, replica: 3
=====================================
Write number: 32
Temperature: 1.105556
Total energy: -985.270775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.270775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.057935 (E_RNA)
where:
Base-Base interactions energy: -714.914
where: short stacking energy: -273.518
Base-Backbone interact. energy: -0.112
local terms energy: -271.031279
where:
bonds (distance) C4'-P energy: -51.245
bonds (distance) P-C4' energy: -43.851
flat angles C4'-P-C4' energy: -60.702
flat angles P-C4'-P energy: -49.383
tors. eta vs tors. theta energy: -65.851
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: 7, replica: 8
=====================================
Write number: 32
Temperature: 1.166667
Total energy: -928.511291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.511291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.169155 (E_RNA)
where:
Base-Base interactions energy: -679.007
where: short stacking energy: -269.383
Base-Backbone interact. energy: -1.044
local terms energy: -256.117755
where:
bonds (distance) C4'-P energy: -41.410
bonds (distance) P-C4' energy: -46.952
flat angles C4'-P-C4' energy: -58.170
flat angles P-C4'-P energy: -38.314
tors. eta vs tors. theta energy: -71.271
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: 8, replica: 7
=====================================
Write number: 32
Temperature: 1.227778
Total energy: -896.704978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.704978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.421724 (E_RNA)
where:
Base-Base interactions energy: -642.512
where: short stacking energy: -239.361
Base-Backbone interact. energy: -1.417
local terms energy: -260.493123
where:
bonds (distance) C4'-P energy: -52.345
bonds (distance) P-C4' energy: -41.148
flat angles C4'-P-C4' energy: -61.840
flat angles P-C4'-P energy: -34.489
tors. eta vs tors. theta energy: -70.671
Dist. restrs. and SS energy: 7.717 (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: 6
=====================================
Write number: 32
Temperature: 1.288889
Total energy: -797.203987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.203987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.631797 (E_RNA)
where:
Base-Base interactions energy: -584.417
where: short stacking energy: -214.090
Base-Backbone interact. energy: -2.420
local terms energy: -227.794686
where:
bonds (distance) C4'-P energy: -52.483
bonds (distance) P-C4' energy: -38.448
flat angles C4'-P-C4' energy: -54.898
flat angles P-C4'-P energy: -28.631
tors. eta vs tors. theta energy: -53.335
Dist. restrs. and SS energy: 17.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -604.472959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.472959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.867791 (E_RNA)
where:
Base-Base interactions energy: -436.052
where: short stacking energy: -144.001
Base-Backbone interact. energy: -2.751
local terms energy: -188.065044
where:
bonds (distance) C4'-P energy: -37.903
bonds (distance) P-C4' energy: -45.357
flat angles C4'-P-C4' energy: -31.217
flat angles P-C4'-P energy: -32.439
tors. eta vs tors. theta energy: -41.150
Dist. restrs. and SS energy: 22.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 33
Temperature: 0.800000
Total energy: -1095.713152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.713152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.174233 (E_RNA)
where:
Base-Base interactions energy: -786.069
where: short stacking energy: -285.076
Base-Backbone interact. energy: -0.676
local terms energy: -309.429298
where:
bonds (distance) C4'-P energy: -59.654
bonds (distance) P-C4' energy: -67.022
flat angles C4'-P-C4' energy: -73.578
flat angles P-C4'-P energy: -42.524
tors. eta vs tors. theta energy: -66.651
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: 9
=====================================
Write number: 33
Temperature: 0.861111
Total energy: -1092.368105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.368105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.040246 (E_RNA)
where:
Base-Base interactions energy: -794.096
where: short stacking energy: -284.187
Base-Backbone interact. energy: -2.123
local terms energy: -298.821181
where:
bonds (distance) C4'-P energy: -60.542
bonds (distance) P-C4' energy: -63.938
flat angles C4'-P-C4' energy: -69.886
flat angles P-C4'-P energy: -26.711
tors. eta vs tors. theta energy: -77.745
Dist. restrs. and SS energy: 2.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 33
Temperature: 0.922222
Total energy: -1074.297774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.297774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.602466 (E_RNA)
where:
Base-Base interactions energy: -767.202
where: short stacking energy: -297.317
Base-Backbone interact. energy: 0.830
local terms energy: -309.231127
where:
bonds (distance) C4'-P energy: -55.096
bonds (distance) P-C4' energy: -62.551
flat angles C4'-P-C4' energy: -67.200
flat angles P-C4'-P energy: -44.112
tors. eta vs tors. theta energy: -80.273
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: 4, replica: 1
=====================================
Write number: 33
Temperature: 0.983333
Total energy: -1039.427160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.427160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.489654 (E_RNA)
where:
Base-Base interactions energy: -744.316
where: short stacking energy: -285.220
Base-Backbone interact. energy: -1.740
local terms energy: -299.434346
where:
bonds (distance) C4'-P energy: -57.076
bonds (distance) P-C4' energy: -59.224
flat angles C4'-P-C4' energy: -57.485
flat angles P-C4'-P energy: -42.897
tors. eta vs tors. theta energy: -82.753
Dist. restrs. and SS energy: 6.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 33
Temperature: 1.044444
Total energy: -980.286165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.286165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.445567 (E_RNA)
where:
Base-Base interactions energy: -710.569
where: short stacking energy: -266.179
Base-Backbone interact. energy: 1.896
local terms energy: -273.773078
where:
bonds (distance) C4'-P energy: -45.641
bonds (distance) P-C4' energy: -52.273
flat angles C4'-P-C4' energy: -61.623
flat angles P-C4'-P energy: -41.575
tors. eta vs tors. theta energy: -72.660
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: 6, replica: 3
=====================================
Write number: 33
Temperature: 1.105556
Total energy: -989.698383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.698383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.883933 (E_RNA)
where:
Base-Base interactions energy: -724.521
where: short stacking energy: -286.051
Base-Backbone interact. energy: -1.742
local terms energy: -272.620712
where:
bonds (distance) C4'-P energy: -48.633
bonds (distance) P-C4' energy: -46.965
flat angles C4'-P-C4' energy: -61.089
flat angles P-C4'-P energy: -44.645
tors. eta vs tors. theta energy: -71.289
Dist. restrs. and SS energy: 9.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 33
Temperature: 1.166667
Total energy: -940.142039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.142039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.831777 (E_RNA)
where:
Base-Base interactions energy: -680.912
where: short stacking energy: -272.289
Base-Backbone interact. energy: -0.529
local terms energy: -262.391011
where:
bonds (distance) C4'-P energy: -41.981
bonds (distance) P-C4' energy: -44.597
flat angles C4'-P-C4' energy: -61.215
flat angles P-C4'-P energy: -45.488
tors. eta vs tors. theta energy: -69.110
Dist. restrs. and SS energy: 3.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 33
Temperature: 1.227778
Total energy: -913.122727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.122727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.576598 (E_RNA)
where:
Base-Base interactions energy: -658.606
where: short stacking energy: -259.684
Base-Backbone interact. energy: -1.423
local terms energy: -263.547349
where:
bonds (distance) C4'-P energy: -44.081
bonds (distance) P-C4' energy: -54.467
flat angles C4'-P-C4' energy: -59.892
flat angles P-C4'-P energy: -35.748
tors. eta vs tors. theta energy: -69.359
Dist. restrs. and SS energy: 10.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 33
Temperature: 1.288889
Total energy: -801.021475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.021475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.074214 (E_RNA)
where:
Base-Base interactions energy: -598.573
where: short stacking energy: -225.699
Base-Backbone interact. energy: -0.667
local terms energy: -222.834190
where:
bonds (distance) C4'-P energy: -38.261
bonds (distance) P-C4' energy: -56.850
flat angles C4'-P-C4' energy: -47.239
flat angles P-C4'-P energy: -26.069
tors. eta vs tors. theta energy: -54.415
Dist. restrs. and SS energy: 21.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -629.409937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.409937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.753619 (E_RNA)
where:
Base-Base interactions energy: -445.948
where: short stacking energy: -168.965
Base-Backbone interact. energy: -1.537
local terms energy: -209.268324
where:
bonds (distance) C4'-P energy: -46.656
bonds (distance) P-C4' energy: -54.252
flat angles C4'-P-C4' energy: -38.565
flat angles P-C4'-P energy: -25.236
tors. eta vs tors. theta energy: -44.559
Dist. restrs. and SS energy: 27.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 34
Temperature: 0.800000
Total energy: -1102.328036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.328036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.409296 (E_RNA)
where:
Base-Base interactions energy: -815.944
where: short stacking energy: -302.036
Base-Backbone interact. energy: -0.252
local terms energy: -290.212763
where:
bonds (distance) C4'-P energy: -62.718
bonds (distance) P-C4' energy: -57.550
flat angles C4'-P-C4' energy: -64.836
flat angles P-C4'-P energy: -28.725
tors. eta vs tors. theta energy: -76.384
Dist. restrs. and SS energy: 4.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 34
Temperature: 0.861111
Total energy: -1065.858032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.858032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.450647 (E_RNA)
where:
Base-Base interactions energy: -801.066
where: short stacking energy: -282.231
Base-Backbone interact. energy: -0.098
local terms energy: -265.287017
where:
bonds (distance) C4'-P energy: -52.194
bonds (distance) P-C4' energy: -55.881
flat angles C4'-P-C4' energy: -58.321
flat angles P-C4'-P energy: -35.002
tors. eta vs tors. theta energy: -63.888
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 34
Temperature: 0.922222
Total energy: -1078.730050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.730050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.104466 (E_RNA)
where:
Base-Base interactions energy: -791.759
where: short stacking energy: -297.362
Base-Backbone interact. energy: -1.191
local terms energy: -286.153938
where:
bonds (distance) C4'-P energy: -51.549
bonds (distance) P-C4' energy: -54.049
flat angles C4'-P-C4' energy: -62.893
flat angles P-C4'-P energy: -43.277
tors. eta vs tors. theta energy: -74.386
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: 4, replica: 1
=====================================
Write number: 34
Temperature: 0.983333
Total energy: -1036.701960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.701960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.392041 (E_RNA)
where:
Base-Base interactions energy: -734.718
where: short stacking energy: -279.226
Base-Backbone interact. energy: -2.349
local terms energy: -305.324941
where:
bonds (distance) C4'-P energy: -64.904
bonds (distance) P-C4' energy: -63.815
flat angles C4'-P-C4' energy: -54.484
flat angles P-C4'-P energy: -46.617
tors. eta vs tors. theta energy: -75.505
Dist. restrs. and SS energy: 5.690 (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: 34
Temperature: 1.044444
Total energy: -994.417580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.417580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.017762 (E_RNA)
where:
Base-Base interactions energy: -730.052
where: short stacking energy: -277.083
Base-Backbone interact. energy: -1.404
local terms energy: -265.562436
where:
bonds (distance) C4'-P energy: -51.469
bonds (distance) P-C4' energy: -45.562
flat angles C4'-P-C4' energy: -52.617
flat angles P-C4'-P energy: -43.651
tors. eta vs tors. theta energy: -72.264
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 34
Temperature: 1.105556
Total energy: -990.542227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.542227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.042676 (E_RNA)
where:
Base-Base interactions energy: -721.246
where: short stacking energy: -268.752
Base-Backbone interact. energy: -1.471
local terms energy: -270.326001
where:
bonds (distance) C4'-P energy: -46.920
bonds (distance) P-C4' energy: -48.509
flat angles C4'-P-C4' energy: -58.792
flat angles P-C4'-P energy: -41.369
tors. eta vs tors. theta energy: -74.735
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 34
Temperature: 1.166667
Total energy: -956.545909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.545909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.938176 (E_RNA)
where:
Base-Base interactions energy: -670.232
where: short stacking energy: -268.403
Base-Backbone interact. energy: -0.837
local terms energy: -287.869060
where:
bonds (distance) C4'-P energy: -50.649
bonds (distance) P-C4' energy: -57.984
flat angles C4'-P-C4' energy: -69.362
flat angles P-C4'-P energy: -37.088
tors. eta vs tors. theta energy: -72.787
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 34
Temperature: 1.227778
Total energy: -900.646316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.646316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.844851 (E_RNA)
where:
Base-Base interactions energy: -663.283
where: short stacking energy: -257.977
Base-Backbone interact. energy: -0.831
local terms energy: -243.730484
where:
bonds (distance) C4'-P energy: -48.592
bonds (distance) P-C4' energy: -49.288
flat angles C4'-P-C4' energy: -54.332
flat angles P-C4'-P energy: -27.538
tors. eta vs tors. theta energy: -63.980
Dist. restrs. and SS energy: 7.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 34
Temperature: 1.288889
Total energy: -781.974396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.974396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.012669 (E_RNA)
where:
Base-Base interactions energy: -571.046
where: short stacking energy: -215.107
Base-Backbone interact. energy: 3.236
local terms energy: -229.203046
where:
bonds (distance) C4'-P energy: -48.903
bonds (distance) P-C4' energy: -47.022
flat angles C4'-P-C4' energy: -58.589
flat angles P-C4'-P energy: -32.374
tors. eta vs tors. theta energy: -42.315
Dist. restrs. and SS energy: 15.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -595.752873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.752873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.542271 (E_RNA)
where:
Base-Base interactions energy: -415.658
where: short stacking energy: -155.565
Base-Backbone interact. energy: -1.798
local terms energy: -200.086260
where:
bonds (distance) C4'-P energy: -42.702
bonds (distance) P-C4' energy: -55.844
flat angles C4'-P-C4' energy: -38.103
flat angles P-C4'-P energy: -28.057
tors. eta vs tors. theta energy: -35.381
Dist. restrs. and SS energy: 21.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 35
Temperature: 0.800000
Total energy: -1089.497164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.497164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.523791 (E_RNA)
where:
Base-Base interactions energy: -781.276
where: short stacking energy: -290.739
Base-Backbone interact. energy: 0.391
local terms energy: -311.638593
where:
bonds (distance) C4'-P energy: -63.669
bonds (distance) P-C4' energy: -63.792
flat angles C4'-P-C4' energy: -68.001
flat angles P-C4'-P energy: -36.848
tors. eta vs tors. theta energy: -79.329
Dist. restrs. and SS energy: 3.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 35
Temperature: 0.861111
Total energy: -1087.201163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.201163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.829866 (E_RNA)
where:
Base-Base interactions energy: -771.367
where: short stacking energy: -295.974
Base-Backbone interact. energy: -0.640
local terms energy: -315.823347
where:
bonds (distance) C4'-P energy: -59.380
bonds (distance) P-C4' energy: -57.645
flat angles C4'-P-C4' energy: -64.354
flat angles P-C4'-P energy: -56.142
tors. eta vs tors. theta energy: -78.303
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 35
Temperature: 0.922222
Total energy: -1030.751534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.751534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.825435 (E_RNA)
where:
Base-Base interactions energy: -757.277
where: short stacking energy: -274.085
Base-Backbone interact. energy: 1.387
local terms energy: -275.934774
where:
bonds (distance) C4'-P energy: -52.307
bonds (distance) P-C4' energy: -59.027
flat angles C4'-P-C4' energy: -59.086
flat angles P-C4'-P energy: -42.185
tors. eta vs tors. theta energy: -63.330
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 35
Temperature: 0.983333
Total energy: -1044.945075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.945075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.808523 (E_RNA)
where:
Base-Base interactions energy: -746.154
where: short stacking energy: -296.313
Base-Backbone interact. energy: -1.777
local terms energy: -304.877318
where:
bonds (distance) C4'-P energy: -56.373
bonds (distance) P-C4' energy: -64.412
flat angles C4'-P-C4' energy: -62.391
flat angles P-C4'-P energy: -40.836
tors. eta vs tors. theta energy: -80.865
Dist. restrs. and SS energy: 7.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 35
Temperature: 1.044444
Total energy: -1006.064036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.064036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.543484 (E_RNA)
where:
Base-Base interactions energy: -717.505
where: short stacking energy: -272.243
Base-Backbone interact. energy: -1.839
local terms energy: -288.199384
where:
bonds (distance) C4'-P energy: -55.952
bonds (distance) P-C4' energy: -57.294
flat angles C4'-P-C4' energy: -64.367
flat angles P-C4'-P energy: -42.816
tors. eta vs tors. theta energy: -67.770
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 35
Temperature: 1.105556
Total energy: -969.164121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.164121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.675955 (E_RNA)
where:
Base-Base interactions energy: -684.452
where: short stacking energy: -270.202
Base-Backbone interact. energy: 2.485
local terms energy: -288.708946
where:
bonds (distance) C4'-P energy: -50.400
bonds (distance) P-C4' energy: -60.884
flat angles C4'-P-C4' energy: -61.160
flat angles P-C4'-P energy: -37.050
tors. eta vs tors. theta energy: -79.215
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: 7, replica: 3
=====================================
Write number: 35
Temperature: 1.166667
Total energy: -943.130839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.130839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.055367 (E_RNA)
where:
Base-Base interactions energy: -675.620
where: short stacking energy: -259.963
Base-Backbone interact. energy: -2.524
local terms energy: -269.912246
where:
bonds (distance) C4'-P energy: -51.207
bonds (distance) P-C4' energy: -49.777
flat angles C4'-P-C4' energy: -58.213
flat angles P-C4'-P energy: -40.384
tors. eta vs tors. theta energy: -70.331
Dist. restrs. and SS energy: 4.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 35
Temperature: 1.227778
Total energy: -832.266833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.266833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.109661 (E_RNA)
where:
Base-Base interactions energy: -611.698
where: short stacking energy: -230.034
Base-Backbone interact. energy: -1.138
local terms energy: -231.272929
where:
bonds (distance) C4'-P energy: -57.590
bonds (distance) P-C4' energy: -39.270
flat angles C4'-P-C4' energy: -59.613
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -52.300
Dist. restrs. and SS energy: 11.843 (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: 7
=====================================
Write number: 35
Temperature: 1.288889
Total energy: -867.886366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.886366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.198006 (E_RNA)
where:
Base-Base interactions energy: -630.972
where: short stacking energy: -239.641
Base-Backbone interact. energy: -0.852
local terms energy: -239.374423
where:
bonds (distance) C4'-P energy: -38.871
bonds (distance) P-C4' energy: -51.981
flat angles C4'-P-C4' energy: -51.536
flat angles P-C4'-P energy: -31.075
tors. eta vs tors. theta energy: -65.911
Dist. restrs. and SS energy: 3.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -624.160310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.160310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.113473 (E_RNA)
where:
Base-Base interactions energy: -447.871
where: short stacking energy: -181.874
Base-Backbone interact. energy: 0.926
local terms energy: -197.168624
where:
bonds (distance) C4'-P energy: -34.294
bonds (distance) P-C4' energy: -43.079
flat angles C4'-P-C4' energy: -52.884
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -43.517
Dist. restrs. and SS energy: 19.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 36
Temperature: 0.800000
Total energy: -1115.165607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.165607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.308212 (E_RNA)
where:
Base-Base interactions energy: -803.945
where: short stacking energy: -303.775
Base-Backbone interact. energy: -1.006
local terms energy: -314.356482
where:
bonds (distance) C4'-P energy: -62.698
bonds (distance) P-C4' energy: -67.416
flat angles C4'-P-C4' energy: -59.573
flat angles P-C4'-P energy: -44.490
tors. eta vs tors. theta energy: -80.179
Dist. restrs. and SS energy: 4.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 36
Temperature: 0.861111
Total energy: -1102.572376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.572376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.989853 (E_RNA)
where:
Base-Base interactions energy: -786.307
where: short stacking energy: -296.066
Base-Backbone interact. energy: -2.489
local terms energy: -314.193772
where:
bonds (distance) C4'-P energy: -64.728
bonds (distance) P-C4' energy: -56.651
flat angles C4'-P-C4' energy: -66.308
flat angles P-C4'-P energy: -47.806
tors. eta vs tors. theta energy: -78.701
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: 1
=====================================
Write number: 36
Temperature: 0.922222
Total energy: -1072.656369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.656369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.049820 (E_RNA)
where:
Base-Base interactions energy: -757.823
where: short stacking energy: -291.165
Base-Backbone interact. energy: -2.328
local terms energy: -314.898055
where:
bonds (distance) C4'-P energy: -59.301
bonds (distance) P-C4' energy: -62.080
flat angles C4'-P-C4' energy: -63.788
flat angles P-C4'-P energy: -38.719
tors. eta vs tors. theta energy: -91.011
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 36
Temperature: 0.983333
Total energy: -1021.231161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.231161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.113846 (E_RNA)
where:
Base-Base interactions energy: -749.142
where: short stacking energy: -281.836
Base-Backbone interact. energy: -2.296
local terms energy: -270.675435
where:
bonds (distance) C4'-P energy: -52.330
bonds (distance) P-C4' energy: -62.418
flat angles C4'-P-C4' energy: -59.262
flat angles P-C4'-P energy: -30.989
tors. eta vs tors. theta energy: -65.676
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 36
Temperature: 1.044444
Total energy: -1008.597726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.597726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.340721 (E_RNA)
where:
Base-Base interactions energy: -757.016
where: short stacking energy: -283.064
Base-Backbone interact. energy: 5.222
local terms energy: -258.546005
where:
bonds (distance) C4'-P energy: -54.597
bonds (distance) P-C4' energy: -50.718
flat angles C4'-P-C4' energy: -47.570
flat angles P-C4'-P energy: -34.437
tors. eta vs tors. theta energy: -71.224
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 36
Temperature: 1.105556
Total energy: -958.201429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.201429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.931172 (E_RNA)
where:
Base-Base interactions energy: -679.773
where: short stacking energy: -273.553
Base-Backbone interact. energy: -0.899
local terms energy: -278.258798
where:
bonds (distance) C4'-P energy: -41.817
bonds (distance) P-C4' energy: -54.854
flat angles C4'-P-C4' energy: -64.235
flat angles P-C4'-P energy: -42.305
tors. eta vs tors. theta energy: -75.048
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: 3
=====================================
Write number: 36
Temperature: 1.166667
Total energy: -965.956250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.956250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.152770 (E_RNA)
where:
Base-Base interactions energy: -706.057
where: short stacking energy: -267.547
Base-Backbone interact. energy: 0.898
local terms energy: -265.992980
where:
bonds (distance) C4'-P energy: -52.430
bonds (distance) P-C4' energy: -50.119
flat angles C4'-P-C4' energy: -55.871
flat angles P-C4'-P energy: -38.665
tors. eta vs tors. theta energy: -68.908
Dist. restrs. and SS energy: 5.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 36
Temperature: 1.227778
Total energy: -834.645025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.645025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.126017 (E_RNA)
where:
Base-Base interactions energy: -609.162
where: short stacking energy: -243.875
Base-Backbone interact. energy: 1.948
local terms energy: -240.911802
where:
bonds (distance) C4'-P energy: -39.234
bonds (distance) P-C4' energy: -52.865
flat angles C4'-P-C4' energy: -62.384
flat angles P-C4'-P energy: -29.565
tors. eta vs tors. theta energy: -56.864
Dist. restrs. and SS energy: 13.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 36
Temperature: 1.288889
Total energy: -862.257954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.257954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.396455 (E_RNA)
where:
Base-Base interactions energy: -629.000
where: short stacking energy: -235.070
Base-Backbone interact. energy: 1.442
local terms energy: -239.838039
where:
bonds (distance) C4'-P energy: -58.829
bonds (distance) P-C4' energy: -38.210
flat angles C4'-P-C4' energy: -52.149
flat angles P-C4'-P energy: -32.963
tors. eta vs tors. theta energy: -57.688
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: 10, replica: 5
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -638.271263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.271263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.925778 (E_RNA)
where:
Base-Base interactions energy: -452.832
where: short stacking energy: -174.222
Base-Backbone interact. energy: -0.150
local terms energy: -206.943449
where:
bonds (distance) C4'-P energy: -51.115
bonds (distance) P-C4' energy: -44.829
flat angles C4'-P-C4' energy: -47.681
flat angles P-C4'-P energy: -33.530
tors. eta vs tors. theta energy: -29.788
Dist. restrs. and SS energy: 21.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 37
Temperature: 0.800000
Total energy: -1095.669365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.669365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.241328 (E_RNA)
where:
Base-Base interactions energy: -786.942
where: short stacking energy: -296.095
Base-Backbone interact. energy: 0.136
local terms energy: -313.436038
where:
bonds (distance) C4'-P energy: -61.244
bonds (distance) P-C4' energy: -61.450
flat angles C4'-P-C4' energy: -71.055
flat angles P-C4'-P energy: -42.086
tors. eta vs tors. theta energy: -77.601
Dist. restrs. and SS energy: 4.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 37
Temperature: 0.861111
Total energy: -1089.191224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.191224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.939379 (E_RNA)
where:
Base-Base interactions energy: -792.491
where: short stacking energy: -306.573
Base-Backbone interact. energy: -1.714
local terms energy: -295.733528
where:
bonds (distance) C4'-P energy: -53.270
bonds (distance) P-C4' energy: -59.538
flat angles C4'-P-C4' energy: -64.525
flat angles P-C4'-P energy: -35.151
tors. eta vs tors. theta energy: -83.251
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: 1
=====================================
Write number: 37
Temperature: 0.922222
Total energy: -1054.763653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.763653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.191894 (E_RNA)
where:
Base-Base interactions energy: -761.421
where: short stacking energy: -296.681
Base-Backbone interact. energy: -1.083
local terms energy: -300.688272
where:
bonds (distance) C4'-P energy: -54.203
bonds (distance) P-C4' energy: -58.418
flat angles C4'-P-C4' energy: -63.318
flat angles P-C4'-P energy: -43.619
tors. eta vs tors. theta energy: -81.130
Dist. restrs. and SS energy: 8.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 37
Temperature: 0.983333
Total energy: -1045.962964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.962964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.943678 (E_RNA)
where:
Base-Base interactions energy: -751.591
where: short stacking energy: -275.231
Base-Backbone interact. energy: -3.704
local terms energy: -292.648813
where:
bonds (distance) C4'-P energy: -63.437
bonds (distance) P-C4' energy: -58.260
flat angles C4'-P-C4' energy: -64.770
flat angles P-C4'-P energy: -40.319
tors. eta vs tors. theta energy: -65.863
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 37
Temperature: 1.044444
Total energy: -988.224911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.224911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.216305 (E_RNA)
where:
Base-Base interactions energy: -711.042
where: short stacking energy: -276.696
Base-Backbone interact. energy: 2.617
local terms energy: -281.791395
where:
bonds (distance) C4'-P energy: -58.551
bonds (distance) P-C4' energy: -43.038
flat angles C4'-P-C4' energy: -64.252
flat angles P-C4'-P energy: -43.969
tors. eta vs tors. theta energy: -71.983
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 37
Temperature: 1.105556
Total energy: -981.689002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.689002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.157879 (E_RNA)
where:
Base-Base interactions energy: -715.473
where: short stacking energy: -275.816
Base-Backbone interact. energy: -2.625
local terms energy: -266.059894
where:
bonds (distance) C4'-P energy: -51.928
bonds (distance) P-C4' energy: -48.574
flat angles C4'-P-C4' energy: -54.241
flat angles P-C4'-P energy: -35.081
tors. eta vs tors. theta energy: -76.236
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: 7, replica: 8
=====================================
Write number: 37
Temperature: 1.166667
Total energy: -944.645646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.645646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.787199 (E_RNA)
where:
Base-Base interactions energy: -686.007
where: short stacking energy: -273.076
Base-Backbone interact. energy: 5.565
local terms energy: -266.345128
where:
bonds (distance) C4'-P energy: -54.086
bonds (distance) P-C4' energy: -49.825
flat angles C4'-P-C4' energy: -54.239
flat angles P-C4'-P energy: -40.214
tors. eta vs tors. theta energy: -67.981
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 37
Temperature: 1.227778
Total energy: -890.833957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.833957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.182016 (E_RNA)
where:
Base-Base interactions energy: -650.028
where: short stacking energy: -237.376
Base-Backbone interact. energy: -0.849
local terms energy: -244.304634
where:
bonds (distance) C4'-P energy: -41.187
bonds (distance) P-C4' energy: -48.623
flat angles C4'-P-C4' energy: -55.522
flat angles P-C4'-P energy: -34.577
tors. eta vs tors. theta energy: -64.395
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: 9, replica: 6
=====================================
Write number: 37
Temperature: 1.288889
Total energy: -787.453282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.453282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.303584 (E_RNA)
where:
Base-Base interactions energy: -564.680
where: short stacking energy: -202.787
Base-Backbone interact. energy: 1.147
local terms energy: -233.770513
where:
bonds (distance) C4'-P energy: -40.988
bonds (distance) P-C4' energy: -49.553
flat angles C4'-P-C4' energy: -56.405
flat angles P-C4'-P energy: -37.210
tors. eta vs tors. theta energy: -49.614
Dist. restrs. and SS energy: 9.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -629.275307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.275307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.439147 (E_RNA)
where:
Base-Base interactions energy: -456.140
where: short stacking energy: -165.057
Base-Backbone interact. energy: -1.461
local terms energy: -191.837518
where:
bonds (distance) C4'-P energy: -47.340
bonds (distance) P-C4' energy: -36.496
flat angles C4'-P-C4' energy: -36.166
flat angles P-C4'-P energy: -34.180
tors. eta vs tors. theta energy: -37.657
Dist. restrs. and SS energy: 20.164 (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: 38
Temperature: 0.800000
Total energy: -1129.408840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.408840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.123212 (E_RNA)
where:
Base-Base interactions energy: -798.093
where: short stacking energy: -307.651
Base-Backbone interact. energy: -1.497
local terms energy: -330.533244
where:
bonds (distance) C4'-P energy: -60.644
bonds (distance) P-C4' energy: -62.055
flat angles C4'-P-C4' energy: -70.450
flat angles P-C4'-P energy: -47.477
tors. eta vs tors. theta energy: -89.907
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: 9
=====================================
Write number: 38
Temperature: 0.861111
Total energy: -1076.088928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.088928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.058033 (E_RNA)
where:
Base-Base interactions energy: -790.292
where: short stacking energy: -296.836
Base-Backbone interact. energy: 0.063
local terms energy: -289.829314
where:
bonds (distance) C4'-P energy: -56.489
bonds (distance) P-C4' energy: -57.695
flat angles C4'-P-C4' energy: -54.791
flat angles P-C4'-P energy: -40.018
tors. eta vs tors. theta energy: -80.836
Dist. restrs. and SS energy: 3.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 38
Temperature: 0.922222
Total energy: -1065.355177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.355177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.448683 (E_RNA)
where:
Base-Base interactions energy: -778.088
where: short stacking energy: -305.055
Base-Backbone interact. energy: -0.134
local terms energy: -296.225942
where:
bonds (distance) C4'-P energy: -58.153
bonds (distance) P-C4' energy: -56.730
flat angles C4'-P-C4' energy: -61.605
flat angles P-C4'-P energy: -34.936
tors. eta vs tors. theta energy: -84.802
Dist. restrs. and SS energy: 9.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 38
Temperature: 0.983333
Total energy: -1020.191000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.191000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.047499 (E_RNA)
where:
Base-Base interactions energy: -738.351
where: short stacking energy: -275.588
Base-Backbone interact. energy: -1.469
local terms energy: -281.227665
where:
bonds (distance) C4'-P energy: -47.239
bonds (distance) P-C4' energy: -59.084
flat angles C4'-P-C4' energy: -64.083
flat angles P-C4'-P energy: -44.692
tors. eta vs tors. theta energy: -66.130
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 38
Temperature: 1.044444
Total energy: -996.636720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.636720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.869982 (E_RNA)
where:
Base-Base interactions energy: -714.454
where: short stacking energy: -278.956
Base-Backbone interact. energy: -0.957
local terms energy: -282.458815
where:
bonds (distance) C4'-P energy: -60.455
bonds (distance) P-C4' energy: -54.626
flat angles C4'-P-C4' energy: -60.814
flat angles P-C4'-P energy: -34.893
tors. eta vs tors. theta energy: -71.672
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: 3
=====================================
Write number: 38
Temperature: 1.105556
Total energy: -999.331419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.331419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.813308 (E_RNA)
where:
Base-Base interactions energy: -713.379
where: short stacking energy: -283.879
Base-Backbone interact. energy: -1.902
local terms energy: -287.532197
where:
bonds (distance) C4'-P energy: -52.954
bonds (distance) P-C4' energy: -53.393
flat angles C4'-P-C4' energy: -66.108
flat angles P-C4'-P energy: -37.201
tors. eta vs tors. theta energy: -77.876
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: 7, replica: 7
=====================================
Write number: 38
Temperature: 1.166667
Total energy: -927.462542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.462542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.003539 (E_RNA)
where:
Base-Base interactions energy: -667.717
where: short stacking energy: -261.912
Base-Backbone interact. energy: 3.739
local terms energy: -266.025719
where:
bonds (distance) C4'-P energy: -48.786
bonds (distance) P-C4' energy: -45.341
flat angles C4'-P-C4' energy: -54.929
flat angles P-C4'-P energy: -43.180
tors. eta vs tors. theta energy: -73.790
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 38
Temperature: 1.227778
Total energy: -917.190521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.190521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.008062 (E_RNA)
where:
Base-Base interactions energy: -662.078
where: short stacking energy: -258.508
Base-Backbone interact. energy: 0.863
local terms energy: -258.792981
where:
bonds (distance) C4'-P energy: -46.185
bonds (distance) P-C4' energy: -56.221
flat angles C4'-P-C4' energy: -62.208
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -70.256
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: 9, replica: 6
=====================================
Write number: 38
Temperature: 1.288889
Total energy: -786.313242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.313242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.581278 (E_RNA)
where:
Base-Base interactions energy: -572.911
where: short stacking energy: -223.513
Base-Backbone interact. energy: 1.570
local terms energy: -230.239544
where:
bonds (distance) C4'-P energy: -43.123
bonds (distance) P-C4' energy: -40.973
flat angles C4'-P-C4' energy: -59.288
flat angles P-C4'-P energy: -31.567
tors. eta vs tors. theta energy: -55.289
Dist. restrs. and SS energy: 15.268 (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: 5
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -635.213810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.213810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.394659 (E_RNA)
where:
Base-Base interactions energy: -438.137
where: short stacking energy: -177.748
Base-Backbone interact. energy: 0.845
local terms energy: -223.102434
where:
bonds (distance) C4'-P energy: -42.260
bonds (distance) P-C4' energy: -54.234
flat angles C4'-P-C4' energy: -46.662
flat angles P-C4'-P energy: -37.432
tors. eta vs tors. theta energy: -42.515
Dist. restrs. and SS energy: 25.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 39
Temperature: 0.800000
Total energy: -1109.102673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.102673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.462893 (E_RNA)
where:
Base-Base interactions energy: -790.146
where: short stacking energy: -301.365
Base-Backbone interact. energy: -1.692
local terms energy: -317.624377
where:
bonds (distance) C4'-P energy: -62.623
bonds (distance) P-C4' energy: -57.510
flat angles C4'-P-C4' energy: -65.894
flat angles P-C4'-P energy: -47.882
tors. eta vs tors. theta energy: -83.716
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 39
Temperature: 0.861111
Total energy: -1088.067842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.067842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.697446 (E_RNA)
where:
Base-Base interactions energy: -795.506
where: short stacking energy: -292.476
Base-Backbone interact. energy: 2.867
local terms energy: -300.058301
where:
bonds (distance) C4'-P energy: -57.835
bonds (distance) P-C4' energy: -62.887
flat angles C4'-P-C4' energy: -65.724
flat angles P-C4'-P energy: -33.909
tors. eta vs tors. theta energy: -79.703
Dist. restrs. and SS energy: 4.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 39
Temperature: 0.922222
Total energy: -1067.974829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.974829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.791564 (E_RNA)
where:
Base-Base interactions energy: -768.881
where: short stacking energy: -302.607
Base-Backbone interact. energy: -2.035
local terms energy: -305.875783
where:
bonds (distance) C4'-P energy: -56.802
bonds (distance) P-C4' energy: -61.340
flat angles C4'-P-C4' energy: -55.950
flat angles P-C4'-P energy: -47.764
tors. eta vs tors. theta energy: -84.020
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: 4, replica: 4
=====================================
Write number: 39
Temperature: 0.983333
Total energy: -1006.606604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.606604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.508291 (E_RNA)
where:
Base-Base interactions energy: -731.039
where: short stacking energy: -259.173
Base-Backbone interact. energy: 0.303
local terms energy: -277.772089
where:
bonds (distance) C4'-P energy: -53.272
bonds (distance) P-C4' energy: -56.591
flat angles C4'-P-C4' energy: -64.595
flat angles P-C4'-P energy: -42.409
tors. eta vs tors. theta energy: -60.905
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 39
Temperature: 1.044444
Total energy: -998.615983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.615983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.046361 (E_RNA)
where:
Base-Base interactions energy: -724.850
where: short stacking energy: -270.364
Base-Backbone interact. energy: 4.320
local terms energy: -279.516265
where:
bonds (distance) C4'-P energy: -65.618
bonds (distance) P-C4' energy: -44.818
flat angles C4'-P-C4' energy: -53.858
flat angles P-C4'-P energy: -33.720
tors. eta vs tors. theta energy: -81.503
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: 3
=====================================
Write number: 39
Temperature: 1.105556
Total energy: -1002.590782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.590782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.169719 (E_RNA)
where:
Base-Base interactions energy: -719.193
where: short stacking energy: -279.908
Base-Backbone interact. energy: 1.784
local terms energy: -286.760807
where:
bonds (distance) C4'-P energy: -53.887
bonds (distance) P-C4' energy: -51.253
flat angles C4'-P-C4' energy: -62.288
flat angles P-C4'-P energy: -42.799
tors. eta vs tors. theta energy: -76.534
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: 7, replica: 7
=====================================
Write number: 39
Temperature: 1.166667
Total energy: -939.468200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.468200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.765894 (E_RNA)
where:
Base-Base interactions energy: -690.476
where: short stacking energy: -267.766
Base-Backbone interact. energy: -1.849
local terms energy: -250.441107
where:
bonds (distance) C4'-P energy: -46.135
bonds (distance) P-C4' energy: -45.081
flat angles C4'-P-C4' energy: -60.234
flat angles P-C4'-P energy: -36.327
tors. eta vs tors. theta energy: -62.663
Dist. restrs. and SS energy: 3.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 39
Temperature: 1.227778
Total energy: -906.283283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.283283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.741639 (E_RNA)
where:
Base-Base interactions energy: -637.100
where: short stacking energy: -255.383
Base-Backbone interact. energy: 0.153
local terms energy: -277.794966
where:
bonds (distance) C4'-P energy: -53.444
bonds (distance) P-C4' energy: -51.303
flat angles C4'-P-C4' energy: -57.524
flat angles P-C4'-P energy: -44.119
tors. eta vs tors. theta energy: -71.405
Dist. restrs. and SS energy: 8.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 39
Temperature: 1.288889
Total energy: -795.625088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.625088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.697719 (E_RNA)
where:
Base-Base interactions energy: -569.383
where: short stacking energy: -221.805
Base-Backbone interact. energy: -0.331
local terms energy: -248.983656
where:
bonds (distance) C4'-P energy: -53.451
bonds (distance) P-C4' energy: -51.317
flat angles C4'-P-C4' energy: -51.124
flat angles P-C4'-P energy: -32.168
tors. eta vs tors. theta energy: -60.924
Dist. restrs. and SS energy: 23.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -687.674759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.674759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.940666 (E_RNA)
where:
Base-Base interactions energy: -523.749
where: short stacking energy: -186.426
Base-Backbone interact. energy: -2.031
local terms energy: -190.160917
where:
bonds (distance) C4'-P energy: -43.846
bonds (distance) P-C4' energy: -33.940
flat angles C4'-P-C4' energy: -41.733
flat angles P-C4'-P energy: -22.784
tors. eta vs tors. theta energy: -47.859
Dist. restrs. and SS energy: 28.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 40
Temperature: 0.800000
Total energy: -1113.328293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.328293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.604728 (E_RNA)
where:
Base-Base interactions energy: -806.696
where: short stacking energy: -307.661
Base-Backbone interact. energy: 1.588
local terms energy: -308.497082
where:
bonds (distance) C4'-P energy: -58.611
bonds (distance) P-C4' energy: -65.906
flat angles C4'-P-C4' energy: -56.685
flat angles P-C4'-P energy: -43.554
tors. eta vs tors. theta energy: -83.742
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 40
Temperature: 0.861111
Total energy: -1085.651258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.651258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.918401 (E_RNA)
where:
Base-Base interactions energy: -787.195
where: short stacking energy: -299.866
Base-Backbone interact. energy: -1.217
local terms energy: -298.506986
where:
bonds (distance) C4'-P energy: -69.836
bonds (distance) P-C4' energy: -55.481
flat angles C4'-P-C4' energy: -57.108
flat angles P-C4'-P energy: -37.659
tors. eta vs tors. theta energy: -78.424
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: 3, replica: 1
=====================================
Write number: 40
Temperature: 0.922222
Total energy: -1054.021644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.021644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.836695 (E_RNA)
where:
Base-Base interactions energy: -761.613
where: short stacking energy: -298.397
Base-Backbone interact. energy: -0.856
local terms energy: -302.366786
where:
bonds (distance) C4'-P energy: -56.034
bonds (distance) P-C4' energy: -60.325
flat angles C4'-P-C4' energy: -62.366
flat angles P-C4'-P energy: -42.687
tors. eta vs tors. theta energy: -80.954
Dist. restrs. and SS energy: 10.815 (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: 4
=====================================
Write number: 40
Temperature: 0.983333
Total energy: -1021.482292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.482292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.058376 (E_RNA)
where:
Base-Base interactions energy: -737.067
where: short stacking energy: -276.039
Base-Backbone interact. energy: -1.477
local terms energy: -283.514548
where:
bonds (distance) C4'-P energy: -54.289
bonds (distance) P-C4' energy: -56.915
flat angles C4'-P-C4' energy: -60.126
flat angles P-C4'-P energy: -43.436
tors. eta vs tors. theta energy: -68.748
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 40
Temperature: 1.044444
Total energy: -1013.875331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.875331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.280703 (E_RNA)
where:
Base-Base interactions energy: -722.099
where: short stacking energy: -273.614
Base-Backbone interact. energy: -1.410
local terms energy: -291.771698
where:
bonds (distance) C4'-P energy: -56.605
bonds (distance) P-C4' energy: -56.687
flat angles C4'-P-C4' energy: -64.804
flat angles P-C4'-P energy: -37.865
tors. eta vs tors. theta energy: -75.811
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 40
Temperature: 1.105556
Total energy: -982.119795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.119795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.025753 (E_RNA)
where:
Base-Base interactions energy: -703.205
where: short stacking energy: -275.508
Base-Backbone interact. energy: 1.342
local terms energy: -286.162753
where:
bonds (distance) C4'-P energy: -52.690
bonds (distance) P-C4' energy: -55.766
flat angles C4'-P-C4' energy: -58.810
flat angles P-C4'-P energy: -44.030
tors. eta vs tors. theta energy: -74.867
Dist. restrs. and SS energy: 5.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 40
Temperature: 1.166667
Total energy: -964.222151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.222151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.481808 (E_RNA)
where:
Base-Base interactions energy: -704.353
where: short stacking energy: -268.595
Base-Backbone interact. energy: -2.626
local terms energy: -260.502619
where:
bonds (distance) C4'-P energy: -37.977
bonds (distance) P-C4' energy: -58.544
flat angles C4'-P-C4' energy: -58.792
flat angles P-C4'-P energy: -34.524
tors. eta vs tors. theta energy: -70.665
Dist. restrs. and SS energy: 3.260 (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: 40
Temperature: 1.227778
Total energy: -869.782294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.782294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.740452 (E_RNA)
where:
Base-Base interactions energy: -623.552
where: short stacking energy: -239.311
Base-Backbone interact. energy: 0.390
local terms energy: -252.578382
where:
bonds (distance) C4'-P energy: -53.325
bonds (distance) P-C4' energy: -48.029
flat angles C4'-P-C4' energy: -49.119
flat angles P-C4'-P energy: -37.489
tors. eta vs tors. theta energy: -64.616
Dist. restrs. and SS energy: 5.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 40
Temperature: 1.288889
Total energy: -738.809670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.809670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.008536 (E_RNA)
where:
Base-Base interactions energy: -521.537
where: short stacking energy: -187.707
Base-Backbone interact. energy: 0.917
local terms energy: -242.388779
where:
bonds (distance) C4'-P energy: -53.021
bonds (distance) P-C4' energy: -48.677
flat angles C4'-P-C4' energy: -43.811
flat angles P-C4'-P energy: -42.077
tors. eta vs tors. theta energy: -54.803
Dist. restrs. and SS energy: 24.199 (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: 6
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -748.365141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.365141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.991063 (E_RNA)
where:
Base-Base interactions energy: -539.061
where: short stacking energy: -213.440
Base-Backbone interact. energy: -0.113
local terms energy: -231.817177
where:
bonds (distance) C4'-P energy: -52.484
bonds (distance) P-C4' energy: -55.364
flat angles C4'-P-C4' energy: -51.110
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -48.163
Dist. restrs. and SS energy: 22.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 41
Temperature: 0.800000
Total energy: -1130.285936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.285936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.475546 (E_RNA)
where:
Base-Base interactions energy: -822.004
where: short stacking energy: -317.389
Base-Backbone interact. energy: 4.164
local terms energy: -312.635658
where:
bonds (distance) C4'-P energy: -61.954
bonds (distance) P-C4' energy: -57.495
flat angles C4'-P-C4' energy: -68.819
flat angles P-C4'-P energy: -39.265
tors. eta vs tors. theta energy: -85.104
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: 9
=====================================
Write number: 41
Temperature: 0.861111
Total energy: -1102.832006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.832006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.885058 (E_RNA)
where:
Base-Base interactions energy: -810.939
where: short stacking energy: -313.635
Base-Backbone interact. energy: -0.800
local terms energy: -292.145438
where:
bonds (distance) C4'-P energy: -46.340
bonds (distance) P-C4' energy: -61.456
flat angles C4'-P-C4' energy: -63.089
flat angles P-C4'-P energy: -36.774
tors. eta vs tors. theta energy: -84.487
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 41
Temperature: 0.922222
Total energy: -1065.670419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.670419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.456893 (E_RNA)
where:
Base-Base interactions energy: -773.729
where: short stacking energy: -307.165
Base-Backbone interact. energy: 2.978
local terms energy: -302.706407
where:
bonds (distance) C4'-P energy: -54.646
bonds (distance) P-C4' energy: -58.617
flat angles C4'-P-C4' energy: -61.693
flat angles P-C4'-P energy: -48.436
tors. eta vs tors. theta energy: -79.315
Dist. restrs. and SS energy: 7.786 (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: 4
=====================================
Write number: 41
Temperature: 0.983333
Total energy: -1016.976755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.976755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.600682 (E_RNA)
where:
Base-Base interactions energy: -747.753
where: short stacking energy: -261.012
Base-Backbone interact. energy: -1.158
local terms energy: -268.689785
where:
bonds (distance) C4'-P energy: -60.877
bonds (distance) P-C4' energy: -54.401
flat angles C4'-P-C4' energy: -52.932
flat angles P-C4'-P energy: -30.384
tors. eta vs tors. theta energy: -70.095
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 41
Temperature: 1.044444
Total energy: -998.913031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.913031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.491074 (E_RNA)
where:
Base-Base interactions energy: -731.270
where: short stacking energy: -282.632
Base-Backbone interact. energy: 0.278
local terms energy: -269.499340
where:
bonds (distance) C4'-P energy: -57.752
bonds (distance) P-C4' energy: -53.109
flat angles C4'-P-C4' energy: -57.656
flat angles P-C4'-P energy: -29.749
tors. eta vs tors. theta energy: -71.233
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 41
Temperature: 1.105556
Total energy: -978.730588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.730588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.163107 (E_RNA)
where:
Base-Base interactions energy: -714.691
where: short stacking energy: -266.423
Base-Backbone interact. energy: 1.622
local terms energy: -267.094259
where:
bonds (distance) C4'-P energy: -55.580
bonds (distance) P-C4' energy: -50.972
flat angles C4'-P-C4' energy: -64.317
flat angles P-C4'-P energy: -29.669
tors. eta vs tors. theta energy: -66.557
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 41
Temperature: 1.166667
Total energy: -962.893337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.893337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.252677 (E_RNA)
where:
Base-Base interactions energy: -701.765
where: short stacking energy: -275.316
Base-Backbone interact. energy: 0.211
local terms energy: -264.698469
where:
bonds (distance) C4'-P energy: -44.282
bonds (distance) P-C4' energy: -50.886
flat angles C4'-P-C4' energy: -56.069
flat angles P-C4'-P energy: -37.438
tors. eta vs tors. theta energy: -76.025
Dist. restrs. and SS energy: 3.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 41
Temperature: 1.227778
Total energy: -911.929599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.929599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.199393 (E_RNA)
where:
Base-Base interactions energy: -655.583
where: short stacking energy: -249.502
Base-Backbone interact. energy: 0.877
local terms energy: -263.493058
where:
bonds (distance) C4'-P energy: -50.831
bonds (distance) P-C4' energy: -57.737
flat angles C4'-P-C4' energy: -59.254
flat angles P-C4'-P energy: -25.755
tors. eta vs tors. theta energy: -69.917
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 41
Temperature: 1.288889
Total energy: -726.117127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.117127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.372860 (E_RNA)
where:
Base-Base interactions energy: -512.082
where: short stacking energy: -202.216
Base-Backbone interact. energy: -2.346
local terms energy: -243.945257
where:
bonds (distance) C4'-P energy: -54.378
bonds (distance) P-C4' energy: -50.794
flat angles C4'-P-C4' energy: -49.438
flat angles P-C4'-P energy: -32.866
tors. eta vs tors. theta energy: -56.469
Dist. restrs. and SS energy: 32.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -773.933084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.933084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.076317 (E_RNA)
where:
Base-Base interactions energy: -591.953
where: short stacking energy: -223.445
Base-Backbone interact. energy: -0.319
local terms energy: -189.804122
where:
bonds (distance) C4'-P energy: -43.266
bonds (distance) P-C4' energy: -40.400
flat angles C4'-P-C4' energy: -25.405
flat angles P-C4'-P energy: -28.151
tors. eta vs tors. theta energy: -52.582
Dist. restrs. and SS energy: 8.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 42
Temperature: 0.800000
Total energy: -1135.290519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.290519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.065245 (E_RNA)
where:
Base-Base interactions energy: -821.200
where: short stacking energy: -323.563
Base-Backbone interact. energy: -0.105
local terms energy: -315.760078
where:
bonds (distance) C4'-P energy: -64.790
bonds (distance) P-C4' energy: -69.705
flat angles C4'-P-C4' energy: -59.533
flat angles P-C4'-P energy: -33.512
tors. eta vs tors. theta energy: -88.220
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 42
Temperature: 0.861111
Total energy: -1103.634511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.634511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.298720 (E_RNA)
where:
Base-Base interactions energy: -796.888
where: short stacking energy: -300.011
Base-Backbone interact. energy: -1.387
local terms energy: -306.024314
where:
bonds (distance) C4'-P energy: -52.876
bonds (distance) P-C4' energy: -61.284
flat angles C4'-P-C4' energy: -71.429
flat angles P-C4'-P energy: -33.879
tors. eta vs tors. theta energy: -86.557
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: 1
=====================================
Write number: 42
Temperature: 0.922222
Total energy: -1065.713657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.713657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.236644 (E_RNA)
where:
Base-Base interactions energy: -775.801
where: short stacking energy: -302.270
Base-Backbone interact. energy: -1.493
local terms energy: -288.942455
where:
bonds (distance) C4'-P energy: -51.965
bonds (distance) P-C4' energy: -51.162
flat angles C4'-P-C4' energy: -63.786
flat angles P-C4'-P energy: -41.303
tors. eta vs tors. theta energy: -80.726
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: 42
Temperature: 0.983333
Total energy: -1007.050036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.050036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.654904 (E_RNA)
where:
Base-Base interactions energy: -728.592
where: short stacking energy: -269.404
Base-Backbone interact. energy: -1.192
local terms energy: -277.871458
where:
bonds (distance) C4'-P energy: -51.414
bonds (distance) P-C4' energy: -60.928
flat angles C4'-P-C4' energy: -66.430
flat angles P-C4'-P energy: -35.815
tors. eta vs tors. theta energy: -63.285
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: 5, replica: 3
=====================================
Write number: 42
Temperature: 1.044444
Total energy: -1002.252717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.252717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.143717 (E_RNA)
where:
Base-Base interactions energy: -739.237
where: short stacking energy: -286.392
Base-Backbone interact. energy: 2.025
local terms energy: -267.932334
where:
bonds (distance) C4'-P energy: -36.361
bonds (distance) P-C4' energy: -54.612
flat angles C4'-P-C4' energy: -61.267
flat angles P-C4'-P energy: -44.202
tors. eta vs tors. theta energy: -71.491
Dist. restrs. and SS energy: 2.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 42
Temperature: 1.105556
Total energy: -977.387171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.387171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.538305 (E_RNA)
where:
Base-Base interactions energy: -710.933
where: short stacking energy: -281.228
Base-Backbone interact. energy: 0.980
local terms energy: -269.585797
where:
bonds (distance) C4'-P energy: -50.628
bonds (distance) P-C4' energy: -59.879
flat angles C4'-P-C4' energy: -55.764
flat angles P-C4'-P energy: -33.773
tors. eta vs tors. theta energy: -69.542
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 42
Temperature: 1.166667
Total energy: -928.523795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.523795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.354495 (E_RNA)
where:
Base-Base interactions energy: -688.788
where: short stacking energy: -262.198
Base-Backbone interact. energy: -0.201
local terms energy: -243.365905
where:
bonds (distance) C4'-P energy: -41.212
bonds (distance) P-C4' energy: -54.657
flat angles C4'-P-C4' energy: -50.500
flat angles P-C4'-P energy: -26.511
tors. eta vs tors. theta energy: -70.485
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 42
Temperature: 1.227778
Total energy: -906.695596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.695596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.706530 (E_RNA)
where:
Base-Base interactions energy: -631.183
where: short stacking energy: -238.292
Base-Backbone interact. energy: 1.944
local terms energy: -284.467305
where:
bonds (distance) C4'-P energy: -53.470
bonds (distance) P-C4' energy: -49.846
flat angles C4'-P-C4' energy: -64.369
flat angles P-C4'-P energy: -43.754
tors. eta vs tors. theta energy: -73.028
Dist. restrs. and SS energy: 7.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 42
Temperature: 1.288889
Total energy: -797.108675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.108675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.195751 (E_RNA)
where:
Base-Base interactions energy: -580.243
where: short stacking energy: -227.236
Base-Backbone interact. energy: -4.884
local terms energy: -226.069032
where:
bonds (distance) C4'-P energy: -38.164
bonds (distance) P-C4' energy: -55.721
flat angles C4'-P-C4' energy: -56.944
flat angles P-C4'-P energy: -25.982
tors. eta vs tors. theta energy: -49.258
Dist. restrs. and SS energy: 14.087 (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: 5
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -701.065676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.065676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.897584 (E_RNA)
where:
Base-Base interactions energy: -517.452
where: short stacking energy: -192.208
Base-Backbone interact. energy: 7.729
local terms energy: -215.175106
where:
bonds (distance) C4'-P energy: -55.564
bonds (distance) P-C4' energy: -45.931
flat angles C4'-P-C4' energy: -41.890
flat angles P-C4'-P energy: -24.549
tors. eta vs tors. theta energy: -47.241
Dist. restrs. and SS energy: 23.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 43
Temperature: 0.800000
Total energy: -1141.844003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.844003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.782475 (E_RNA)
where:
Base-Base interactions energy: -834.572
where: short stacking energy: -314.902
Base-Backbone interact. energy: -1.161
local terms energy: -307.050097
where:
bonds (distance) C4'-P energy: -58.877
bonds (distance) P-C4' energy: -66.338
flat angles C4'-P-C4' energy: -61.108
flat angles P-C4'-P energy: -38.656
tors. eta vs tors. theta energy: -82.071
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 43
Temperature: 0.861111
Total energy: -1086.210156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.210156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.944421 (E_RNA)
where:
Base-Base interactions energy: -785.484
where: short stacking energy: -301.492
Base-Backbone interact. energy: -1.775
local terms energy: -300.685395
where:
bonds (distance) C4'-P energy: -56.599
bonds (distance) P-C4' energy: -60.545
flat angles C4'-P-C4' energy: -62.794
flat angles P-C4'-P energy: -36.562
tors. eta vs tors. theta energy: -84.186
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 43
Temperature: 0.922222
Total energy: -1075.846228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.846228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.146658 (E_RNA)
where:
Base-Base interactions energy: -774.619
where: short stacking energy: -298.253
Base-Backbone interact. energy: 0.598
local terms energy: -302.126186
where:
bonds (distance) C4'-P energy: -55.733
bonds (distance) P-C4' energy: -53.116
flat angles C4'-P-C4' energy: -64.554
flat angles P-C4'-P energy: -47.217
tors. eta vs tors. theta energy: -81.506
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 43
Temperature: 0.983333
Total energy: -1001.294432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.294432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.355378 (E_RNA)
where:
Base-Base interactions energy: -714.351
where: short stacking energy: -253.827
Base-Backbone interact. energy: -0.067
local terms energy: -287.937769
where:
bonds (distance) C4'-P energy: -63.682
bonds (distance) P-C4' energy: -60.559
flat angles C4'-P-C4' energy: -64.325
flat angles P-C4'-P energy: -34.933
tors. eta vs tors. theta energy: -64.440
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 43
Temperature: 1.044444
Total energy: -1016.291047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.291047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.692594 (E_RNA)
where:
Base-Base interactions energy: -742.955
where: short stacking energy: -280.149
Base-Backbone interact. energy: -2.314
local terms energy: -273.423175
where:
bonds (distance) C4'-P energy: -58.633
bonds (distance) P-C4' energy: -48.566
flat angles C4'-P-C4' energy: -52.613
flat angles P-C4'-P energy: -38.261
tors. eta vs tors. theta energy: -75.351
Dist. restrs. and SS energy: 2.402 (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: 10
=====================================
Write number: 43
Temperature: 1.105556
Total energy: -975.096081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.096081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.042698 (E_RNA)
where:
Base-Base interactions energy: -718.430
where: short stacking energy: -278.639
Base-Backbone interact. energy: -0.569
local terms energy: -257.043681
where:
bonds (distance) C4'-P energy: -49.501
bonds (distance) P-C4' energy: -48.656
flat angles C4'-P-C4' energy: -60.778
flat angles P-C4'-P energy: -32.195
tors. eta vs tors. theta energy: -65.914
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 43
Temperature: 1.166667
Total energy: -918.446752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.446752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.914971 (E_RNA)
where:
Base-Base interactions energy: -669.871
where: short stacking energy: -253.430
Base-Backbone interact. energy: 3.067
local terms energy: -256.111590
where:
bonds (distance) C4'-P energy: -55.830
bonds (distance) P-C4' energy: -41.152
flat angles C4'-P-C4' energy: -60.854
flat angles P-C4'-P energy: -30.511
tors. eta vs tors. theta energy: -67.764
Dist. restrs. and SS energy: 4.468 (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: 8
=====================================
Write number: 43
Temperature: 1.227778
Total energy: -898.010559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.010559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.221241 (E_RNA)
where:
Base-Base interactions energy: -663.710
where: short stacking energy: -247.968
Base-Backbone interact. energy: 5.494
local terms energy: -244.005558
where:
bonds (distance) C4'-P energy: -45.640
bonds (distance) P-C4' energy: -26.664
flat angles C4'-P-C4' energy: -57.898
flat angles P-C4'-P energy: -38.037
tors. eta vs tors. theta energy: -75.767
Dist. restrs. and SS energy: 4.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 43
Temperature: 1.288889
Total energy: -807.597249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.597249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.455144 (E_RNA)
where:
Base-Base interactions energy: -562.503
where: short stacking energy: -219.144
Base-Backbone interact. energy: -3.247
local terms energy: -254.704268
where:
bonds (distance) C4'-P energy: -54.509
bonds (distance) P-C4' energy: -54.957
flat angles C4'-P-C4' energy: -50.574
flat angles P-C4'-P energy: -38.455
tors. eta vs tors. theta energy: -56.209
Dist. restrs. and SS energy: 12.858 (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: 5
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -677.990844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.990844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.573613 (E_RNA)
where:
Base-Base interactions energy: -495.674
where: short stacking energy: -195.646
Base-Backbone interact. energy: -0.078
local terms energy: -210.821271
where:
bonds (distance) C4'-P energy: -50.115
bonds (distance) P-C4' energy: -45.881
flat angles C4'-P-C4' energy: -38.769
flat angles P-C4'-P energy: -30.384
tors. eta vs tors. theta energy: -45.673
Dist. restrs. and SS energy: 28.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 44
Temperature: 0.800000
Total energy: -1123.940397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.940397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.670153 (E_RNA)
where:
Base-Base interactions energy: -820.196
where: short stacking energy: -302.342
Base-Backbone interact. energy: -0.497
local terms energy: -303.977317
where:
bonds (distance) C4'-P energy: -63.677
bonds (distance) P-C4' energy: -50.862
flat angles C4'-P-C4' energy: -66.033
flat angles P-C4'-P energy: -42.540
tors. eta vs tors. theta energy: -80.865
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: 1
=====================================
Write number: 44
Temperature: 0.861111
Total energy: -1107.792402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.792402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.250460 (E_RNA)
where:
Base-Base interactions energy: -801.990
where: short stacking energy: -312.858
Base-Backbone interact. energy: -3.415
local terms energy: -303.846121
where:
bonds (distance) C4'-P energy: -51.793
bonds (distance) P-C4' energy: -65.116
flat angles C4'-P-C4' energy: -63.200
flat angles P-C4'-P energy: -43.817
tors. eta vs tors. theta energy: -79.920
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: 3, replica: 2
=====================================
Write number: 44
Temperature: 0.922222
Total energy: -1065.045449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.045449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.618991 (E_RNA)
where:
Base-Base interactions energy: -753.326
where: short stacking energy: -290.750
Base-Backbone interact. energy: -2.568
local terms energy: -309.725693
where:
bonds (distance) C4'-P energy: -59.357
bonds (distance) P-C4' energy: -69.262
flat angles C4'-P-C4' energy: -66.176
flat angles P-C4'-P energy: -38.734
tors. eta vs tors. theta energy: -76.196
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: 4
=====================================
Write number: 44
Temperature: 0.983333
Total energy: -1024.924370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.924370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.743156 (E_RNA)
where:
Base-Base interactions energy: -749.072
where: short stacking energy: -275.278
Base-Backbone interact. energy: -1.817
local terms energy: -274.853886
where:
bonds (distance) C4'-P energy: -59.325
bonds (distance) P-C4' energy: -51.511
flat angles C4'-P-C4' energy: -64.236
flat angles P-C4'-P energy: -33.256
tors. eta vs tors. theta energy: -66.526
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: 5, replica: 3
=====================================
Write number: 44
Temperature: 1.044444
Total energy: -1003.415658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.415658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.570097 (E_RNA)
where:
Base-Base interactions energy: -724.818
where: short stacking energy: -277.139
Base-Backbone interact. energy: -0.010
local terms energy: -279.742281
where:
bonds (distance) C4'-P energy: -52.800
bonds (distance) P-C4' energy: -54.331
flat angles C4'-P-C4' energy: -56.911
flat angles P-C4'-P energy: -39.527
tors. eta vs tors. theta energy: -76.172
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 44
Temperature: 1.105556
Total energy: -973.970660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.970660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.422672 (E_RNA)
where:
Base-Base interactions energy: -702.479
where: short stacking energy: -265.335
Base-Backbone interact. energy: -1.211
local terms energy: -271.732663
where:
bonds (distance) C4'-P energy: -50.463
bonds (distance) P-C4' energy: -54.964
flat angles C4'-P-C4' energy: -56.680
flat angles P-C4'-P energy: -41.408
tors. eta vs tors. theta energy: -68.218
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: 7, replica: 8
=====================================
Write number: 44
Temperature: 1.166667
Total energy: -917.425926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.425926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.660051 (E_RNA)
where:
Base-Base interactions energy: -665.500
where: short stacking energy: -267.559
Base-Backbone interact. energy: -0.653
local terms energy: -256.507058
where:
bonds (distance) C4'-P energy: -41.889
bonds (distance) P-C4' energy: -46.809
flat angles C4'-P-C4' energy: -59.747
flat angles P-C4'-P energy: -38.157
tors. eta vs tors. theta energy: -69.906
Dist. restrs. and SS energy: 5.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 44
Temperature: 1.227778
Total energy: -920.575335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.575335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.690759 (E_RNA)
where:
Base-Base interactions energy: -654.262
where: short stacking energy: -270.183
Base-Backbone interact. energy: 0.940
local terms energy: -272.368482
where:
bonds (distance) C4'-P energy: -45.197
bonds (distance) P-C4' energy: -53.450
flat angles C4'-P-C4' energy: -59.928
flat angles P-C4'-P energy: -39.556
tors. eta vs tors. theta energy: -74.239
Dist. restrs. and SS energy: 5.115 (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: 6
=====================================
Write number: 44
Temperature: 1.288889
Total energy: -776.850507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.850507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.226481 (E_RNA)
where:
Base-Base interactions energy: -577.472
where: short stacking energy: -211.816
Base-Backbone interact. energy: -1.811
local terms energy: -208.943502
where:
bonds (distance) C4'-P energy: -36.057
bonds (distance) P-C4' energy: -38.586
flat angles C4'-P-C4' energy: -50.797
flat angles P-C4'-P energy: -37.984
tors. eta vs tors. theta energy: -45.518
Dist. restrs. and SS energy: 11.376 (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: 5
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -709.601757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.601757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.586901 (E_RNA)
where:
Base-Base interactions energy: -503.428
where: short stacking energy: -185.657
Base-Backbone interact. energy: 5.228
local terms energy: -233.387227
where:
bonds (distance) C4'-P energy: -45.417
bonds (distance) P-C4' energy: -52.563
flat angles C4'-P-C4' energy: -49.860
flat angles P-C4'-P energy: -36.808
tors. eta vs tors. theta energy: -48.739
Dist. restrs. and SS energy: 21.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 45
Temperature: 0.800000
Total energy: -1128.267489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.267489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.116354 (E_RNA)
where:
Base-Base interactions energy: -810.253
where: short stacking energy: -309.695
Base-Backbone interact. energy: -1.016
local terms energy: -317.847666
where:
bonds (distance) C4'-P energy: -67.627
bonds (distance) P-C4' energy: -66.061
flat angles C4'-P-C4' energy: -62.323
flat angles P-C4'-P energy: -40.314
tors. eta vs tors. theta energy: -81.522
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 45
Temperature: 0.861111
Total energy: -1088.725008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.725008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.398560 (E_RNA)
where:
Base-Base interactions energy: -782.128
where: short stacking energy: -304.056
Base-Backbone interact. energy: -1.579
local terms energy: -305.691608
where:
bonds (distance) C4'-P energy: -57.523
bonds (distance) P-C4' energy: -65.221
flat angles C4'-P-C4' energy: -59.633
flat angles P-C4'-P energy: -45.999
tors. eta vs tors. theta energy: -77.315
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: 2
=====================================
Write number: 45
Temperature: 0.922222
Total energy: -1068.890777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.890777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.552192 (E_RNA)
where:
Base-Base interactions energy: -764.288
where: short stacking energy: -288.869
Base-Backbone interact. energy: -1.101
local terms energy: -304.163111
where:
bonds (distance) C4'-P energy: -59.400
bonds (distance) P-C4' energy: -52.455
flat angles C4'-P-C4' energy: -70.286
flat angles P-C4'-P energy: -41.351
tors. eta vs tors. theta energy: -80.671
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 45
Temperature: 0.983333
Total energy: -1043.484507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.484507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.056419 (E_RNA)
where:
Base-Base interactions energy: -741.222
where: short stacking energy: -285.727
Base-Backbone interact. energy: -3.024
local terms energy: -299.810601
where:
bonds (distance) C4'-P energy: -71.153
bonds (distance) P-C4' energy: -55.795
flat angles C4'-P-C4' energy: -55.632
flat angles P-C4'-P energy: -36.918
tors. eta vs tors. theta energy: -80.313
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 45
Temperature: 1.044444
Total energy: -984.040268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.040268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.964953 (E_RNA)
where:
Base-Base interactions energy: -725.501
where: short stacking energy: -263.518
Base-Backbone interact. energy: -3.844
local terms energy: -255.619781
where:
bonds (distance) C4'-P energy: -53.467
bonds (distance) P-C4' energy: -45.070
flat angles C4'-P-C4' energy: -58.031
flat angles P-C4'-P energy: -36.929
tors. eta vs tors. theta energy: -62.123
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: 10
=====================================
Write number: 45
Temperature: 1.105556
Total energy: -992.484850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.484850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.660693 (E_RNA)
where:
Base-Base interactions energy: -714.403
where: short stacking energy: -291.085
Base-Backbone interact. energy: 3.939
local terms energy: -284.196065
where:
bonds (distance) C4'-P energy: -56.935
bonds (distance) P-C4' energy: -55.614
flat angles C4'-P-C4' energy: -55.257
flat angles P-C4'-P energy: -40.775
tors. eta vs tors. theta energy: -75.615
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: 7, replica: 8
=====================================
Write number: 45
Temperature: 1.166667
Total energy: -925.714137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.714137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.109388 (E_RNA)
where:
Base-Base interactions energy: -673.112
where: short stacking energy: -251.528
Base-Backbone interact. energy: -0.537
local terms energy: -255.460453
where:
bonds (distance) C4'-P energy: -49.507
bonds (distance) P-C4' energy: -48.097
flat angles C4'-P-C4' energy: -58.537
flat angles P-C4'-P energy: -35.819
tors. eta vs tors. theta energy: -63.500
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: 8, replica: 7
=====================================
Write number: 45
Temperature: 1.227778
Total energy: -919.845922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.845922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.271327 (E_RNA)
where:
Base-Base interactions energy: -672.531
where: short stacking energy: -260.724
Base-Backbone interact. energy: 3.049
local terms energy: -257.789057
where:
bonds (distance) C4'-P energy: -48.585
bonds (distance) P-C4' energy: -47.073
flat angles C4'-P-C4' energy: -57.609
flat angles P-C4'-P energy: -30.182
tors. eta vs tors. theta energy: -74.340
Dist. restrs. and SS energy: 7.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 45
Temperature: 1.288889
Total energy: -799.261536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.261536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.214547 (E_RNA)
where:
Base-Base interactions energy: -588.789
where: short stacking energy: -218.667
Base-Backbone interact. energy: 3.240
local terms energy: -224.665695
where:
bonds (distance) C4'-P energy: -44.465
bonds (distance) P-C4' energy: -46.367
flat angles C4'-P-C4' energy: -48.419
flat angles P-C4'-P energy: -30.613
tors. eta vs tors. theta energy: -54.801
Dist. restrs. and SS energy: 10.953 (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: 5
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -696.835096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.835096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.173878 (E_RNA)
where:
Base-Base interactions energy: -501.934
where: short stacking energy: -206.929
Base-Backbone interact. energy: 1.697
local terms energy: -227.936564
where:
bonds (distance) C4'-P energy: -46.723
bonds (distance) P-C4' energy: -41.033
flat angles C4'-P-C4' energy: -55.838
flat angles P-C4'-P energy: -36.433
tors. eta vs tors. theta energy: -47.909
Dist. restrs. and SS energy: 31.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 46
Temperature: 0.800000
Total energy: -1124.914931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.914931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.500194 (E_RNA)
where:
Base-Base interactions energy: -825.842
where: short stacking energy: -310.832
Base-Backbone interact. energy: 1.257
local terms energy: -300.915375
where:
bonds (distance) C4'-P energy: -64.025
bonds (distance) P-C4' energy: -60.625
flat angles C4'-P-C4' energy: -59.490
flat angles P-C4'-P energy: -37.322
tors. eta vs tors. theta energy: -79.453
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 46
Temperature: 0.861111
Total energy: -1092.344902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.344902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.190382 (E_RNA)
where:
Base-Base interactions energy: -777.817
where: short stacking energy: -296.781
Base-Backbone interact. energy: -2.772
local terms energy: -312.602215
where:
bonds (distance) C4'-P energy: -59.914
bonds (distance) P-C4' energy: -62.067
flat angles C4'-P-C4' energy: -62.377
flat angles P-C4'-P energy: -46.836
tors. eta vs tors. theta energy: -81.408
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 46
Temperature: 0.922222
Total energy: -1051.597538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.597538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.895374 (E_RNA)
where:
Base-Base interactions energy: -739.803
where: short stacking energy: -288.776
Base-Backbone interact. energy: -3.884
local terms energy: -310.208151
where:
bonds (distance) C4'-P energy: -62.879
bonds (distance) P-C4' energy: -58.650
flat angles C4'-P-C4' energy: -62.172
flat angles P-C4'-P energy: -49.018
tors. eta vs tors. theta energy: -77.489
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: 4, replica: 2
=====================================
Write number: 46
Temperature: 0.983333
Total energy: -1066.686299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.686299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.616863 (E_RNA)
where:
Base-Base interactions energy: -764.774
where: short stacking energy: -292.166
Base-Backbone interact. energy: -0.107
local terms energy: -302.735271
where:
bonds (distance) C4'-P energy: -53.334
bonds (distance) P-C4' energy: -56.599
flat angles C4'-P-C4' energy: -64.850
flat angles P-C4'-P energy: -43.600
tors. eta vs tors. theta energy: -84.352
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: 5, replica: 4
=====================================
Write number: 46
Temperature: 1.044444
Total energy: -999.737579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.737579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.138224 (E_RNA)
where:
Base-Base interactions energy: -716.516
where: short stacking energy: -263.426
Base-Backbone interact. energy: 6.311
local terms energy: -289.933004
where:
bonds (distance) C4'-P energy: -57.277
bonds (distance) P-C4' energy: -63.784
flat angles C4'-P-C4' energy: -65.449
flat angles P-C4'-P energy: -43.674
tors. eta vs tors. theta energy: -59.748
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: 6, replica: 10
=====================================
Write number: 46
Temperature: 1.105556
Total energy: -986.582200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.582200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.587609 (E_RNA)
where:
Base-Base interactions energy: -720.857
where: short stacking energy: -290.267
Base-Backbone interact. energy: 1.427
local terms energy: -269.156832
where:
bonds (distance) C4'-P energy: -43.190
bonds (distance) P-C4' energy: -57.452
flat angles C4'-P-C4' energy: -55.360
flat angles P-C4'-P energy: -33.723
tors. eta vs tors. theta energy: -79.431
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: 7, replica: 7
=====================================
Write number: 46
Temperature: 1.166667
Total energy: -936.488475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.488475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.152755 (E_RNA)
where:
Base-Base interactions energy: -673.327
where: short stacking energy: -265.390
Base-Backbone interact. energy: 0.324
local terms energy: -265.149560
where:
bonds (distance) C4'-P energy: -46.404
bonds (distance) P-C4' energy: -52.589
flat angles C4'-P-C4' energy: -55.193
flat angles P-C4'-P energy: -43.851
tors. eta vs tors. theta energy: -67.114
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: 8
=====================================
Write number: 46
Temperature: 1.227778
Total energy: -912.031260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.031260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.843089 (E_RNA)
where:
Base-Base interactions energy: -657.791
where: short stacking energy: -245.357
Base-Backbone interact. energy: 0.541
local terms energy: -262.593293
where:
bonds (distance) C4'-P energy: -53.516
bonds (distance) P-C4' energy: -51.427
flat angles C4'-P-C4' energy: -59.463
flat angles P-C4'-P energy: -31.565
tors. eta vs tors. theta energy: -66.623
Dist. restrs. and SS energy: 7.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 46
Temperature: 1.288889
Total energy: -788.191528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.191528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.733041 (E_RNA)
where:
Base-Base interactions energy: -565.056
where: short stacking energy: -212.960
Base-Backbone interact. energy: 0.566
local terms energy: -236.243203
where:
bonds (distance) C4'-P energy: -51.961
bonds (distance) P-C4' energy: -38.322
flat angles C4'-P-C4' energy: -60.989
flat angles P-C4'-P energy: -37.594
tors. eta vs tors. theta energy: -47.378
Dist. restrs. and SS energy: 12.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -698.108718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.108718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.667026 (E_RNA)
where:
Base-Base interactions energy: -511.124
where: short stacking energy: -203.150
Base-Backbone interact. energy: -0.492
local terms energy: -202.050981
where:
bonds (distance) C4'-P energy: -44.093
bonds (distance) P-C4' energy: -47.137
flat angles C4'-P-C4' energy: -37.928
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -50.785
Dist. restrs. and SS energy: 15.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 47
Temperature: 0.800000
Total energy: -1124.672359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.672359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.970503 (E_RNA)
where:
Base-Base interactions energy: -813.743
where: short stacking energy: -302.882
Base-Backbone interact. energy: 2.081
local terms energy: -314.308170
where:
bonds (distance) C4'-P energy: -61.462
bonds (distance) P-C4' energy: -60.286
flat angles C4'-P-C4' energy: -72.556
flat angles P-C4'-P energy: -37.199
tors. eta vs tors. theta energy: -82.805
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: 1
=====================================
Write number: 47
Temperature: 0.861111
Total energy: -1108.366411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.366411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.831473 (E_RNA)
where:
Base-Base interactions energy: -795.203
where: short stacking energy: -302.457
Base-Backbone interact. energy: -1.415
local terms energy: -313.212969
where:
bonds (distance) C4'-P energy: -62.003
bonds (distance) P-C4' energy: -58.195
flat angles C4'-P-C4' energy: -68.129
flat angles P-C4'-P energy: -42.800
tors. eta vs tors. theta energy: -82.086
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: 3, replica: 3
=====================================
Write number: 47
Temperature: 0.922222
Total energy: -1049.641376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.641376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.799247 (E_RNA)
where:
Base-Base interactions energy: -753.630
where: short stacking energy: -295.780
Base-Backbone interact. energy: -0.375
local terms energy: -304.793921
where:
bonds (distance) C4'-P energy: -60.413
bonds (distance) P-C4' energy: -58.057
flat angles C4'-P-C4' energy: -69.805
flat angles P-C4'-P energy: -46.322
tors. eta vs tors. theta energy: -70.198
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: 4, replica: 4
=====================================
Write number: 47
Temperature: 0.983333
Total energy: -1020.823491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.823491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.372048 (E_RNA)
where:
Base-Base interactions energy: -742.839
where: short stacking energy: -274.202
Base-Backbone interact. energy: 0.768
local terms energy: -279.300934
where:
bonds (distance) C4'-P energy: -55.889
bonds (distance) P-C4' energy: -55.173
flat angles C4'-P-C4' energy: -63.425
flat angles P-C4'-P energy: -37.974
tors. eta vs tors. theta energy: -66.840
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: 47
Temperature: 1.044444
Total energy: -1054.831573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.831573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.474353 (E_RNA)
where:
Base-Base interactions energy: -767.753
where: short stacking energy: -283.518
Base-Backbone interact. energy: 1.351
local terms energy: -289.072457
where:
bonds (distance) C4'-P energy: -53.048
bonds (distance) P-C4' energy: -52.515
flat angles C4'-P-C4' energy: -65.184
flat angles P-C4'-P energy: -38.282
tors. eta vs tors. theta energy: -80.043
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 47
Temperature: 1.105556
Total energy: -980.976058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.976058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.349280 (E_RNA)
where:
Base-Base interactions energy: -712.220
where: short stacking energy: -263.138
Base-Backbone interact. energy: 3.694
local terms energy: -274.823111
where:
bonds (distance) C4'-P energy: -46.707
bonds (distance) P-C4' energy: -53.133
flat angles C4'-P-C4' energy: -64.427
flat angles P-C4'-P energy: -36.787
tors. eta vs tors. theta energy: -73.769
Dist. restrs. and SS energy: 2.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 47
Temperature: 1.166667
Total energy: -950.764360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.764360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.733517 (E_RNA)
where:
Base-Base interactions energy: -669.333
where: short stacking energy: -275.967
Base-Backbone interact. energy: -1.628
local terms energy: -281.772292
where:
bonds (distance) C4'-P energy: -52.018
bonds (distance) P-C4' energy: -53.138
flat angles C4'-P-C4' energy: -62.281
flat angles P-C4'-P energy: -33.860
tors. eta vs tors. theta energy: -80.473
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 47
Temperature: 1.227778
Total energy: -911.993307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.993307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.323567 (E_RNA)
where:
Base-Base interactions energy: -654.416
where: short stacking energy: -255.773
Base-Backbone interact. energy: 0.540
local terms energy: -264.447684
where:
bonds (distance) C4'-P energy: -51.380
bonds (distance) P-C4' energy: -49.175
flat angles C4'-P-C4' energy: -59.922
flat angles P-C4'-P energy: -25.497
tors. eta vs tors. theta energy: -78.473
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: 9, replica: 6
=====================================
Write number: 47
Temperature: 1.288889
Total energy: -778.831562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.831562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.269494 (E_RNA)
where:
Base-Base interactions energy: -558.078
where: short stacking energy: -226.111
Base-Backbone interact. energy: -3.943
local terms energy: -230.248509
where:
bonds (distance) C4'-P energy: -51.189
bonds (distance) P-C4' energy: -51.330
flat angles C4'-P-C4' energy: -52.535
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -53.392
Dist. restrs. and SS energy: 13.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -637.794215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.794215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.380691 (E_RNA)
where:
Base-Base interactions energy: -473.623
where: short stacking energy: -186.726
Base-Backbone interact. energy: 0.805
local terms energy: -197.562720
where:
bonds (distance) C4'-P energy: -41.076
bonds (distance) P-C4' energy: -41.876
flat angles C4'-P-C4' energy: -41.248
flat angles P-C4'-P energy: -31.194
tors. eta vs tors. theta energy: -42.168
Dist. restrs. and SS energy: 32.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 48
Temperature: 0.800000
Total energy: -1130.312870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.312870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.258039 (E_RNA)
where:
Base-Base interactions energy: -821.951
where: short stacking energy: -312.232
Base-Backbone interact. energy: -1.993
local terms energy: -307.314107
where:
bonds (distance) C4'-P energy: -60.727
bonds (distance) P-C4' energy: -58.571
flat angles C4'-P-C4' energy: -62.159
flat angles P-C4'-P energy: -43.689
tors. eta vs tors. theta energy: -82.169
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: 2, replica: 1
=====================================
Write number: 48
Temperature: 0.861111
Total energy: -1079.600509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.600509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.512551 (E_RNA)
where:
Base-Base interactions energy: -780.907
where: short stacking energy: -298.965
Base-Backbone interact. energy: -1.638
local terms energy: -297.967464
where:
bonds (distance) C4'-P energy: -56.906
bonds (distance) P-C4' energy: -64.228
flat angles C4'-P-C4' energy: -55.613
flat angles P-C4'-P energy: -41.100
tors. eta vs tors. theta energy: -80.120
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: 3, replica: 3
=====================================
Write number: 48
Temperature: 0.922222
Total energy: -1058.201233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.201233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.308101 (E_RNA)
where:
Base-Base interactions energy: -752.218
where: short stacking energy: -288.700
Base-Backbone interact. energy: -1.077
local terms energy: -314.012941
where:
bonds (distance) C4'-P energy: -60.282
bonds (distance) P-C4' energy: -60.221
flat angles C4'-P-C4' energy: -65.887
flat angles P-C4'-P energy: -49.730
tors. eta vs tors. theta energy: -77.893
Dist. restrs. and SS energy: 9.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 48
Temperature: 0.983333
Total energy: -1025.228085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.228085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.899571 (E_RNA)
where:
Base-Base interactions energy: -739.800
where: short stacking energy: -271.193
Base-Backbone interact. energy: -2.394
local terms energy: -283.706113
where:
bonds (distance) C4'-P energy: -55.628
bonds (distance) P-C4' energy: -62.267
flat angles C4'-P-C4' energy: -60.401
flat angles P-C4'-P energy: -39.530
tors. eta vs tors. theta energy: -65.880
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 48
Temperature: 1.044444
Total energy: -1019.492660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.492660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.478007 (E_RNA)
where:
Base-Base interactions energy: -725.903
where: short stacking energy: -262.738
Base-Backbone interact. energy: -1.004
local terms energy: -293.571109
where:
bonds (distance) C4'-P energy: -58.536
bonds (distance) P-C4' energy: -55.197
flat angles C4'-P-C4' energy: -62.257
flat angles P-C4'-P energy: -45.067
tors. eta vs tors. theta energy: -72.514
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 48
Temperature: 1.105556
Total energy: -968.592158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.592158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.461591 (E_RNA)
where:
Base-Base interactions energy: -687.895
where: short stacking energy: -263.312
Base-Backbone interact. energy: -1.204
local terms energy: -284.362973
where:
bonds (distance) C4'-P energy: -48.493
bonds (distance) P-C4' energy: -54.877
flat angles C4'-P-C4' energy: -62.486
flat angles P-C4'-P energy: -47.016
tors. eta vs tors. theta energy: -71.491
Dist. restrs. and SS energy: 4.869 (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: 10
=====================================
Write number: 48
Temperature: 1.166667
Total energy: -960.505319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.505319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.610733 (E_RNA)
where:
Base-Base interactions energy: -700.246
where: short stacking energy: -268.498
Base-Backbone interact. energy: 1.367
local terms energy: -263.732106
where:
bonds (distance) C4'-P energy: -33.679
bonds (distance) P-C4' energy: -61.495
flat angles C4'-P-C4' energy: -59.475
flat angles P-C4'-P energy: -33.006
tors. eta vs tors. theta energy: -76.077
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: 8, replica: 8
=====================================
Write number: 48
Temperature: 1.227778
Total energy: -892.572529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.572529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.172217 (E_RNA)
where:
Base-Base interactions energy: -629.643
where: short stacking energy: -244.862
Base-Backbone interact. energy: 0.420
local terms energy: -270.949729
where:
bonds (distance) C4'-P energy: -52.136
bonds (distance) P-C4' energy: -53.284
flat angles C4'-P-C4' energy: -57.992
flat angles P-C4'-P energy: -40.492
tors. eta vs tors. theta energy: -67.045
Dist. restrs. and SS energy: 7.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 48
Temperature: 1.288889
Total energy: -803.479578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.479578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.286976 (E_RNA)
where:
Base-Base interactions energy: -570.570
where: short stacking energy: -215.118
Base-Backbone interact. energy: 0.316
local terms energy: -245.032542
where:
bonds (distance) C4'-P energy: -47.218
bonds (distance) P-C4' energy: -51.721
flat angles C4'-P-C4' energy: -63.882
flat angles P-C4'-P energy: -32.010
tors. eta vs tors. theta energy: -50.202
Dist. restrs. and SS energy: 11.807 (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: 5
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -677.001401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.001401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.174084 (E_RNA)
where:
Base-Base interactions energy: -504.657
where: short stacking energy: -193.490
Base-Backbone interact. energy: -1.102
local terms energy: -193.414938
where:
bonds (distance) C4'-P energy: -40.898
bonds (distance) P-C4' energy: -40.429
flat angles C4'-P-C4' energy: -42.008
flat angles P-C4'-P energy: -24.635
tors. eta vs tors. theta energy: -45.444
Dist. restrs. and SS energy: 22.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 49
Temperature: 0.800000
Total energy: -1132.605237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.605237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.786499 (E_RNA)
where:
Base-Base interactions energy: -822.331
where: short stacking energy: -306.598
Base-Backbone interact. energy: -1.563
local terms energy: -309.892786
where:
bonds (distance) C4'-P energy: -62.511
bonds (distance) P-C4' energy: -61.513
flat angles C4'-P-C4' energy: -59.229
flat angles P-C4'-P energy: -42.134
tors. eta vs tors. theta energy: -84.505
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: 2, replica: 3
=====================================
Write number: 49
Temperature: 0.861111
Total energy: -1087.086216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.086216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.563701 (E_RNA)
where:
Base-Base interactions energy: -780.818
where: short stacking energy: -303.942
Base-Backbone interact. energy: -3.730
local terms energy: -308.015010
where:
bonds (distance) C4'-P energy: -56.648
bonds (distance) P-C4' energy: -60.143
flat angles C4'-P-C4' energy: -59.983
flat angles P-C4'-P energy: -49.756
tors. eta vs tors. theta energy: -81.485
Dist. restrs. and SS energy: 5.477 (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: 1
=====================================
Write number: 49
Temperature: 0.922222
Total energy: -1068.075845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.075845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.190377 (E_RNA)
where:
Base-Base interactions energy: -789.411
where: short stacking energy: -304.075
Base-Backbone interact. energy: -5.556
local terms energy: -276.223424
where:
bonds (distance) C4'-P energy: -54.934
bonds (distance) P-C4' energy: -49.172
flat angles C4'-P-C4' energy: -51.626
flat angles P-C4'-P energy: -38.226
tors. eta vs tors. theta energy: -82.266
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: 4, replica: 2
=====================================
Write number: 49
Temperature: 0.983333
Total energy: -1027.778552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.778552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.401877 (E_RNA)
where:
Base-Base interactions energy: -754.981
where: short stacking energy: -279.054
Base-Backbone interact. energy: 0.853
local terms energy: -274.273931
where:
bonds (distance) C4'-P energy: -56.083
bonds (distance) P-C4' energy: -51.107
flat angles C4'-P-C4' energy: -53.305
flat angles P-C4'-P energy: -41.612
tors. eta vs tors. theta energy: -72.167
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 49
Temperature: 1.044444
Total energy: -986.083725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.083725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.078561 (E_RNA)
where:
Base-Base interactions energy: -717.282
where: short stacking energy: -271.220
Base-Backbone interact. energy: 2.098
local terms energy: -271.895015
where:
bonds (distance) C4'-P energy: -45.565
bonds (distance) P-C4' energy: -53.687
flat angles C4'-P-C4' energy: -54.942
flat angles P-C4'-P energy: -41.195
tors. eta vs tors. theta energy: -76.505
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: 6, replica: 7
=====================================
Write number: 49
Temperature: 1.105556
Total energy: -975.879351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.879351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.882660 (E_RNA)
where:
Base-Base interactions energy: -698.226
where: short stacking energy: -263.187
Base-Backbone interact. energy: 0.950
local terms energy: -281.607388
where:
bonds (distance) C4'-P energy: -51.435
bonds (distance) P-C4' energy: -60.340
flat angles C4'-P-C4' energy: -62.907
flat angles P-C4'-P energy: -41.975
tors. eta vs tors. theta energy: -64.951
Dist. restrs. and SS energy: 3.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 49
Temperature: 1.166667
Total energy: -947.697591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.697591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.407206 (E_RNA)
where:
Base-Base interactions energy: -682.470
where: short stacking energy: -268.525
Base-Backbone interact. energy: 3.291
local terms energy: -271.228731
where:
bonds (distance) C4'-P energy: -59.387
bonds (distance) P-C4' energy: -49.138
flat angles C4'-P-C4' energy: -52.652
flat angles P-C4'-P energy: -30.430
tors. eta vs tors. theta energy: -79.621
Dist. restrs. and SS energy: 2.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 49
Temperature: 1.227778
Total energy: -885.105417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.105417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.423295 (E_RNA)
where:
Base-Base interactions energy: -655.238
where: short stacking energy: -238.326
Base-Backbone interact. energy: 0.542
local terms energy: -239.727933
where:
bonds (distance) C4'-P energy: -46.150
bonds (distance) P-C4' energy: -48.068
flat angles C4'-P-C4' energy: -48.760
flat angles P-C4'-P energy: -29.243
tors. eta vs tors. theta energy: -67.507
Dist. restrs. and SS energy: 9.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 49
Temperature: 1.288889
Total energy: -803.955300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.955300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.481139 (E_RNA)
where:
Base-Base interactions energy: -580.217
where: short stacking energy: -220.704
Base-Backbone interact. energy: 1.007
local terms energy: -234.271958
where:
bonds (distance) C4'-P energy: -42.752
bonds (distance) P-C4' energy: -57.114
flat angles C4'-P-C4' energy: -52.583
flat angles P-C4'-P energy: -32.861
tors. eta vs tors. theta energy: -48.962
Dist. restrs. and SS energy: 9.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -681.420071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.420071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.705544 (E_RNA)
where:
Base-Base interactions energy: -494.040
where: short stacking energy: -187.522
Base-Backbone interact. energy: -2.788
local terms energy: -209.877336
where:
bonds (distance) C4'-P energy: -44.457
bonds (distance) P-C4' energy: -42.710
flat angles C4'-P-C4' energy: -48.301
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -50.414
Dist. restrs. and SS energy: 25.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 50
Temperature: 0.800000
Total energy: -1131.972834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.972834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.651369 (E_RNA)
where:
Base-Base interactions energy: -821.420
where: short stacking energy: -310.301
Base-Backbone interact. energy: -0.126
local terms energy: -312.105519
where:
bonds (distance) C4'-P energy: -53.656
bonds (distance) P-C4' energy: -72.483
flat angles C4'-P-C4' energy: -59.428
flat angles P-C4'-P energy: -42.175
tors. eta vs tors. theta energy: -84.363
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 50
Temperature: 0.861111
Total energy: -1081.462085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.462085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.192340 (E_RNA)
where:
Base-Base interactions energy: -780.610
where: short stacking energy: -309.904
Base-Backbone interact. energy: -1.065
local terms energy: -305.517666
where:
bonds (distance) C4'-P energy: -58.413
bonds (distance) P-C4' energy: -51.930
flat angles C4'-P-C4' energy: -68.269
flat angles P-C4'-P energy: -46.256
tors. eta vs tors. theta energy: -80.650
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 50
Temperature: 0.922222
Total energy: -1059.032333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.032333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.445119 (E_RNA)
where:
Base-Base interactions energy: -749.269
where: short stacking energy: -293.229
Base-Backbone interact. energy: -2.506
local terms energy: -308.670593
where:
bonds (distance) C4'-P energy: -53.976
bonds (distance) P-C4' energy: -63.109
flat angles C4'-P-C4' energy: -71.333
flat angles P-C4'-P energy: -41.115
tors. eta vs tors. theta energy: -79.138
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: 2
=====================================
Write number: 50
Temperature: 0.983333
Total energy: -1053.357062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.357062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.939832 (E_RNA)
where:
Base-Base interactions energy: -765.113
where: short stacking energy: -294.654
Base-Backbone interact. energy: -1.186
local terms energy: -288.641065
where:
bonds (distance) C4'-P energy: -52.573
bonds (distance) P-C4' energy: -54.295
flat angles C4'-P-C4' energy: -57.596
flat angles P-C4'-P energy: -40.090
tors. eta vs tors. theta energy: -84.087
Dist. restrs. and SS energy: 1.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 50
Temperature: 1.044444
Total energy: -1000.456491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.456491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.581443 (E_RNA)
where:
Base-Base interactions energy: -727.987
where: short stacking energy: -263.047
Base-Backbone interact. energy: -1.711
local terms energy: -271.883483
where:
bonds (distance) C4'-P energy: -47.928
bonds (distance) P-C4' energy: -54.897
flat angles C4'-P-C4' energy: -60.465
flat angles P-C4'-P energy: -32.140
tors. eta vs tors. theta energy: -76.455
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: 4
=====================================
Write number: 50
Temperature: 1.105556
Total energy: -967.096823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.096823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.732224 (E_RNA)
where:
Base-Base interactions energy: -703.224
where: short stacking energy: -252.679
Base-Backbone interact. energy: 0.506
local terms energy: -266.014636
where:
bonds (distance) C4'-P energy: -48.029
bonds (distance) P-C4' energy: -54.918
flat angles C4'-P-C4' energy: -59.116
flat angles P-C4'-P energy: -32.383
tors. eta vs tors. theta energy: -71.569
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 50
Temperature: 1.166667
Total energy: -948.518348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.518348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.643336 (E_RNA)
where:
Base-Base interactions energy: -700.265
where: short stacking energy: -271.546
Base-Backbone interact. energy: 0.004
local terms energy: -251.381975
where:
bonds (distance) C4'-P energy: -45.671
bonds (distance) P-C4' energy: -38.931
flat angles C4'-P-C4' energy: -54.710
flat angles P-C4'-P energy: -35.696
tors. eta vs tors. theta energy: -76.374
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: 50
Temperature: 1.227778
Total energy: -883.371434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.371434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.835032 (E_RNA)
where:
Base-Base interactions energy: -632.589
where: short stacking energy: -236.645
Base-Backbone interact. energy: 0.978
local terms energy: -258.224545
where:
bonds (distance) C4'-P energy: -50.042
bonds (distance) P-C4' energy: -53.300
flat angles C4'-P-C4' energy: -46.094
flat angles P-C4'-P energy: -35.693
tors. eta vs tors. theta energy: -73.095
Dist. restrs. and SS energy: 6.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 50
Temperature: 1.288889
Total energy: -804.644778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.644778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.572436 (E_RNA)
where:
Base-Base interactions energy: -573.349
where: short stacking energy: -215.321
Base-Backbone interact. energy: 0.622
local terms energy: -239.845567
where:
bonds (distance) C4'-P energy: -53.308
bonds (distance) P-C4' energy: -51.433
flat angles C4'-P-C4' energy: -55.626
flat angles P-C4'-P energy: -28.041
tors. eta vs tors. theta energy: -51.438
Dist. restrs. and SS energy: 7.928 (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: 5
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -703.932247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.932247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.205869 (E_RNA)
where:
Base-Base interactions energy: -506.180
where: short stacking energy: -205.058
Base-Backbone interact. energy: -2.186
local terms energy: -214.839344
where:
bonds (distance) C4'-P energy: -50.730
bonds (distance) P-C4' energy: -43.085
flat angles C4'-P-C4' energy: -51.766
flat angles P-C4'-P energy: -16.516
tors. eta vs tors. theta energy: -52.743
Dist. restrs. and SS energy: 19.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 51
Temperature: 0.800000
Total energy: -1131.504464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.504464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.219021 (E_RNA)
where:
Base-Base interactions energy: -819.782
where: short stacking energy: -311.116
Base-Backbone interact. energy: -0.888
local terms energy: -311.549373
where:
bonds (distance) C4'-P energy: -62.194
bonds (distance) P-C4' energy: -56.712
flat angles C4'-P-C4' energy: -67.949
flat angles P-C4'-P energy: -37.761
tors. eta vs tors. theta energy: -86.934
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: 3
=====================================
Write number: 51
Temperature: 0.861111
Total energy: -1096.669652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.669652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.199414 (E_RNA)
where:
Base-Base interactions energy: -803.526
where: short stacking energy: -316.123
Base-Backbone interact. energy: -0.896
local terms energy: -299.776834
where:
bonds (distance) C4'-P energy: -49.594
bonds (distance) P-C4' energy: -60.030
flat angles C4'-P-C4' energy: -61.414
flat angles P-C4'-P energy: -49.453
tors. eta vs tors. theta energy: -79.286
Dist. restrs. and SS energy: 7.530 (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: 1
=====================================
Write number: 51
Temperature: 0.922222
Total energy: -1095.944558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.944558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.524375 (E_RNA)
where:
Base-Base interactions energy: -779.157
where: short stacking energy: -314.949
Base-Backbone interact. energy: 0.059
local terms energy: -324.425928
where:
bonds (distance) C4'-P energy: -62.818
bonds (distance) P-C4' energy: -63.630
flat angles C4'-P-C4' energy: -69.843
flat angles P-C4'-P energy: -40.060
tors. eta vs tors. theta energy: -88.075
Dist. restrs. and SS energy: 7.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 51
Temperature: 0.983333
Total energy: -1056.585294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.585294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.196615 (E_RNA)
where:
Base-Base interactions energy: -766.037
where: short stacking energy: -289.170
Base-Backbone interact. energy: -1.595
local terms energy: -289.564792
where:
bonds (distance) C4'-P energy: -52.348
bonds (distance) P-C4' energy: -51.884
flat angles C4'-P-C4' energy: -62.165
flat angles P-C4'-P energy: -44.438
tors. eta vs tors. theta energy: -78.729
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: 7
=====================================
Write number: 51
Temperature: 1.044444
Total energy: -997.996832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.996832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.539757 (E_RNA)
where:
Base-Base interactions energy: -731.224
where: short stacking energy: -279.059
Base-Backbone interact. energy: -0.646
local terms energy: -268.669352
where:
bonds (distance) C4'-P energy: -47.390
bonds (distance) P-C4' energy: -48.733
flat angles C4'-P-C4' energy: -58.283
flat angles P-C4'-P energy: -44.215
tors. eta vs tors. theta energy: -70.047
Dist. restrs. and SS energy: 2.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 51
Temperature: 1.105556
Total energy: -966.939232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.939232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.239364 (E_RNA)
where:
Base-Base interactions energy: -698.226
where: short stacking energy: -274.791
Base-Backbone interact. energy: 1.454
local terms energy: -274.467429
where:
bonds (distance) C4'-P energy: -53.879
bonds (distance) P-C4' energy: -54.098
flat angles C4'-P-C4' energy: -62.798
flat angles P-C4'-P energy: -38.232
tors. eta vs tors. theta energy: -65.460
Dist. restrs. and SS energy: 4.300 (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: 4
=====================================
Write number: 51
Temperature: 1.166667
Total energy: -938.326805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.326805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.914009 (E_RNA)
where:
Base-Base interactions energy: -685.468
where: short stacking energy: -253.082
Base-Backbone interact. energy: -0.111
local terms energy: -260.335024
where:
bonds (distance) C4'-P energy: -47.076
bonds (distance) P-C4' energy: -62.255
flat angles C4'-P-C4' energy: -49.636
flat angles P-C4'-P energy: -37.364
tors. eta vs tors. theta energy: -64.005
Dist. restrs. and SS energy: 7.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 51
Temperature: 1.227778
Total energy: -887.901773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.901773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.295733 (E_RNA)
where:
Base-Base interactions energy: -635.108
where: short stacking energy: -253.757
Base-Backbone interact. energy: -0.732
local terms energy: -263.455616
where:
bonds (distance) C4'-P energy: -48.199
bonds (distance) P-C4' energy: -54.353
flat angles C4'-P-C4' energy: -60.695
flat angles P-C4'-P energy: -30.948
tors. eta vs tors. theta energy: -69.261
Dist. restrs. and SS energy: 11.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 51
Temperature: 1.288889
Total energy: -862.872850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.872850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.853766 (E_RNA)
where:
Base-Base interactions energy: -624.202
where: short stacking energy: -241.613
Base-Backbone interact. energy: 7.146
local terms energy: -253.797698
where:
bonds (distance) C4'-P energy: -54.212
bonds (distance) P-C4' energy: -51.739
flat angles C4'-P-C4' energy: -48.637
flat angles P-C4'-P energy: -41.721
tors. eta vs tors. theta energy: -57.488
Dist. restrs. and SS energy: 7.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -685.116340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.116340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.552896 (E_RNA)
where:
Base-Base interactions energy: -479.742
where: short stacking energy: -182.947
Base-Backbone interact. energy: -1.355
local terms energy: -228.456547
where:
bonds (distance) C4'-P energy: -37.966
bonds (distance) P-C4' energy: -53.473
flat angles C4'-P-C4' energy: -46.007
flat angles P-C4'-P energy: -39.257
tors. eta vs tors. theta energy: -51.754
Dist. restrs. and SS energy: 24.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 52
Temperature: 0.800000
Total energy: -1123.913980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.913980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.373282 (E_RNA)
where:
Base-Base interactions energy: -828.171
where: short stacking energy: -315.560
Base-Backbone interact. energy: -0.167
local terms energy: -297.035328
where:
bonds (distance) C4'-P energy: -57.217
bonds (distance) P-C4' energy: -62.376
flat angles C4'-P-C4' energy: -63.735
flat angles P-C4'-P energy: -30.840
tors. eta vs tors. theta energy: -82.866
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 52
Temperature: 0.861111
Total energy: -1098.293203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.293203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.942668 (E_RNA)
where:
Base-Base interactions energy: -792.609
where: short stacking energy: -319.976
Base-Backbone interact. energy: -0.470
local terms energy: -312.863278
where:
bonds (distance) C4'-P energy: -52.873
bonds (distance) P-C4' energy: -62.442
flat angles C4'-P-C4' energy: -68.338
flat angles P-C4'-P energy: -50.847
tors. eta vs tors. theta energy: -78.363
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: 3, replica: 1
=====================================
Write number: 52
Temperature: 0.922222
Total energy: -1061.528751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.528751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.548202 (E_RNA)
where:
Base-Base interactions energy: -752.412
where: short stacking energy: -289.619
Base-Backbone interact. energy: -1.871
local terms energy: -313.264465
where:
bonds (distance) C4'-P energy: -56.825
bonds (distance) P-C4' energy: -63.476
flat angles C4'-P-C4' energy: -65.321
flat angles P-C4'-P energy: -46.634
tors. eta vs tors. theta energy: -81.009
Dist. restrs. and SS energy: 6.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 52
Temperature: 0.983333
Total energy: -1034.592673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.592673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.696865 (E_RNA)
where:
Base-Base interactions energy: -751.798
where: short stacking energy: -296.148
Base-Backbone interact. energy: 0.087
local terms energy: -283.985936
where:
bonds (distance) C4'-P energy: -44.221
bonds (distance) P-C4' energy: -55.944
flat angles C4'-P-C4' energy: -62.017
flat angles P-C4'-P energy: -42.130
tors. eta vs tors. theta energy: -79.674
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: 5, replica: 10
=====================================
Write number: 52
Temperature: 1.044444
Total energy: -1018.241835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.241835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.541625 (E_RNA)
where:
Base-Base interactions energy: -729.683
where: short stacking energy: -282.252
Base-Backbone interact. energy: -1.930
local terms energy: -288.928767
where:
bonds (distance) C4'-P energy: -49.784
bonds (distance) P-C4' energy: -62.008
flat angles C4'-P-C4' energy: -57.977
flat angles P-C4'-P energy: -44.835
tors. eta vs tors. theta energy: -74.325
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: 6, replica: 7
=====================================
Write number: 52
Temperature: 1.105556
Total energy: -963.432562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.432562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.677985 (E_RNA)
where:
Base-Base interactions energy: -687.168
where: short stacking energy: -256.413
Base-Backbone interact. energy: -1.845
local terms energy: -279.665453
where:
bonds (distance) C4'-P energy: -55.483
bonds (distance) P-C4' energy: -46.057
flat angles C4'-P-C4' energy: -60.267
flat angles P-C4'-P energy: -49.653
tors. eta vs tors. theta energy: -68.206
Dist. restrs. and SS energy: 5.245 (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: 4
=====================================
Write number: 52
Temperature: 1.166667
Total energy: -930.074440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.074440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.412746 (E_RNA)
where:
Base-Base interactions energy: -699.317
where: short stacking energy: -250.521
Base-Backbone interact. energy: -2.745
local terms energy: -231.350455
where:
bonds (distance) C4'-P energy: -49.451
bonds (distance) P-C4' energy: -36.381
flat angles C4'-P-C4' energy: -45.289
flat angles P-C4'-P energy: -32.435
tors. eta vs tors. theta energy: -67.794
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: 8, replica: 8
=====================================
Write number: 52
Temperature: 1.227778
Total energy: -892.634373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.634373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.398285 (E_RNA)
where:
Base-Base interactions energy: -639.871
where: short stacking energy: -249.950
Base-Backbone interact. energy: -1.724
local terms energy: -261.803639
where:
bonds (distance) C4'-P energy: -43.155
bonds (distance) P-C4' energy: -50.849
flat angles C4'-P-C4' energy: -59.234
flat angles P-C4'-P energy: -43.671
tors. eta vs tors. theta energy: -64.895
Dist. restrs. and SS energy: 10.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 52
Temperature: 1.288889
Total energy: -845.112042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.112042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.843941 (E_RNA)
where:
Base-Base interactions energy: -591.821
where: short stacking energy: -239.289
Base-Backbone interact. energy: 0.663
local terms energy: -264.685371
where:
bonds (distance) C4'-P energy: -50.398
bonds (distance) P-C4' energy: -60.470
flat angles C4'-P-C4' energy: -57.416
flat angles P-C4'-P energy: -37.256
tors. eta vs tors. theta energy: -59.146
Dist. restrs. and SS energy: 10.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -704.263046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.263046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.248739 (E_RNA)
where:
Base-Base interactions energy: -508.056
where: short stacking energy: -200.829
Base-Backbone interact. energy: -2.080
local terms energy: -226.112553
where:
bonds (distance) C4'-P energy: -51.655
bonds (distance) P-C4' energy: -56.177
flat angles C4'-P-C4' energy: -43.603
flat angles P-C4'-P energy: -17.467
tors. eta vs tors. theta energy: -57.211
Dist. restrs. and SS energy: 31.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 53
Temperature: 0.800000
Total energy: -1140.658708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.658708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.136878 (E_RNA)
where:
Base-Base interactions energy: -829.458
where: short stacking energy: -306.192
Base-Backbone interact. energy: -1.950
local terms energy: -310.728873
where:
bonds (distance) C4'-P energy: -62.214
bonds (distance) P-C4' energy: -56.057
flat angles C4'-P-C4' energy: -65.645
flat angles P-C4'-P energy: -43.922
tors. eta vs tors. theta energy: -82.891
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: 2, replica: 3
=====================================
Write number: 53
Temperature: 0.861111
Total energy: -1068.673469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.673469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.451640 (E_RNA)
where:
Base-Base interactions energy: -765.844
where: short stacking energy: -296.141
Base-Backbone interact. energy: -1.629
local terms energy: -307.978391
where:
bonds (distance) C4'-P energy: -56.629
bonds (distance) P-C4' energy: -62.037
flat angles C4'-P-C4' energy: -63.520
flat angles P-C4'-P energy: -45.877
tors. eta vs tors. theta energy: -79.915
Dist. restrs. and SS energy: 6.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 53
Temperature: 0.922222
Total energy: -1061.509542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.509542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.491528 (E_RNA)
where:
Base-Base interactions energy: -774.134
where: short stacking energy: -301.125
Base-Backbone interact. energy: -1.907
local terms energy: -293.451171
where:
bonds (distance) C4'-P energy: -51.687
bonds (distance) P-C4' energy: -55.893
flat angles C4'-P-C4' energy: -68.321
flat angles P-C4'-P energy: -43.988
tors. eta vs tors. theta energy: -73.562
Dist. restrs. and SS energy: 7.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 53
Temperature: 0.983333
Total energy: -1046.546405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.546405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.378084 (E_RNA)
where:
Base-Base interactions energy: -753.340
where: short stacking energy: -286.310
Base-Backbone interact. energy: -0.311
local terms energy: -293.727458
where:
bonds (distance) C4'-P energy: -50.037
bonds (distance) P-C4' energy: -54.348
flat angles C4'-P-C4' energy: -64.616
flat angles P-C4'-P energy: -42.038
tors. eta vs tors. theta energy: -82.689
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 53
Temperature: 1.044444
Total energy: -1023.797793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.797793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.732011 (E_RNA)
where:
Base-Base interactions energy: -742.362
where: short stacking energy: -286.081
Base-Backbone interact. energy: -2.306
local terms energy: -280.064283
where:
bonds (distance) C4'-P energy: -57.828
bonds (distance) P-C4' energy: -53.661
flat angles C4'-P-C4' energy: -62.120
flat angles P-C4'-P energy: -36.966
tors. eta vs tors. theta energy: -69.489
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: 4
=====================================
Write number: 53
Temperature: 1.105556
Total energy: -960.419493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.419493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.402595 (E_RNA)
where:
Base-Base interactions energy: -677.905
where: short stacking energy: -251.010
Base-Backbone interact. energy: -2.890
local terms energy: -282.607857
where:
bonds (distance) C4'-P energy: -56.948
bonds (distance) P-C4' energy: -54.979
flat angles C4'-P-C4' energy: -63.475
flat angles P-C4'-P energy: -43.188
tors. eta vs tors. theta energy: -64.019
Dist. restrs. and SS energy: 2.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 53
Temperature: 1.166667
Total energy: -950.975677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.975677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.573602 (E_RNA)
where:
Base-Base interactions energy: -680.155
where: short stacking energy: -244.923
Base-Backbone interact. energy: -0.502
local terms energy: -270.916182
where:
bonds (distance) C4'-P energy: -48.925
bonds (distance) P-C4' energy: -56.196
flat angles C4'-P-C4' energy: -58.004
flat angles P-C4'-P energy: -41.073
tors. eta vs tors. theta energy: -66.717
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: 8, replica: 8
=====================================
Write number: 53
Temperature: 1.227778
Total energy: -928.598702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.598702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.736588 (E_RNA)
where:
Base-Base interactions energy: -671.473
where: short stacking energy: -260.099
Base-Backbone interact. energy: -3.909
local terms energy: -255.354500
where:
bonds (distance) C4'-P energy: -40.541
bonds (distance) P-C4' energy: -51.667
flat angles C4'-P-C4' energy: -59.026
flat angles P-C4'-P energy: -33.903
tors. eta vs tors. theta energy: -70.218
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 53
Temperature: 1.288889
Total energy: -827.370552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.370552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.472823 (E_RNA)
where:
Base-Base interactions energy: -597.399
where: short stacking energy: -241.650
Base-Backbone interact. energy: 2.001
local terms energy: -250.075397
where:
bonds (distance) C4'-P energy: -45.316
bonds (distance) P-C4' energy: -51.254
flat angles C4'-P-C4' energy: -57.393
flat angles P-C4'-P energy: -38.582
tors. eta vs tors. theta energy: -57.530
Dist. restrs. and SS energy: 18.102 (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: 5
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -694.636616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.636616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.373928 (E_RNA)
where:
Base-Base interactions energy: -495.032
where: short stacking energy: -208.000
Base-Backbone interact. energy: 5.558
local terms energy: -231.899749
where:
bonds (distance) C4'-P energy: -42.374
bonds (distance) P-C4' energy: -45.628
flat angles C4'-P-C4' energy: -53.048
flat angles P-C4'-P energy: -39.498
tors. eta vs tors. theta energy: -51.351
Dist. restrs. and SS energy: 26.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 54
Temperature: 0.800000
Total energy: -1130.776380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.776380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.994847 (E_RNA)
where:
Base-Base interactions energy: -815.477
where: short stacking energy: -311.318
Base-Backbone interact. energy: -1.470
local terms energy: -315.047268
where:
bonds (distance) C4'-P energy: -58.840
bonds (distance) P-C4' energy: -68.201
flat angles C4'-P-C4' energy: -63.510
flat angles P-C4'-P energy: -39.633
tors. eta vs tors. theta energy: -84.864
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: 3
=====================================
Write number: 54
Temperature: 0.861111
Total energy: -1099.860570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.860570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.314432 (E_RNA)
where:
Base-Base interactions energy: -790.286
where: short stacking energy: -307.033
Base-Backbone interact. energy: -2.061
local terms energy: -315.967823
where:
bonds (distance) C4'-P energy: -57.737
bonds (distance) P-C4' energy: -65.799
flat angles C4'-P-C4' energy: -63.554
flat angles P-C4'-P energy: -44.615
tors. eta vs tors. theta energy: -84.263
Dist. restrs. and SS energy: 8.454 (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: 54
Temperature: 0.922222
Total energy: -1081.367420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.367420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.653600 (E_RNA)
where:
Base-Base interactions energy: -778.395
where: short stacking energy: -295.867
Base-Backbone interact. energy: -0.669
local terms energy: -303.589608
where:
bonds (distance) C4'-P energy: -54.489
bonds (distance) P-C4' energy: -63.824
flat angles C4'-P-C4' energy: -63.638
flat angles P-C4'-P energy: -36.544
tors. eta vs tors. theta energy: -85.094
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 54
Temperature: 0.983333
Total energy: -1045.039374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.039374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.162737 (E_RNA)
where:
Base-Base interactions energy: -758.578
where: short stacking energy: -291.383
Base-Backbone interact. energy: 0.051
local terms energy: -287.635906
where:
bonds (distance) C4'-P energy: -46.193
bonds (distance) P-C4' energy: -59.661
flat angles C4'-P-C4' energy: -61.529
flat angles P-C4'-P energy: -39.392
tors. eta vs tors. theta energy: -80.861
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: 10
=====================================
Write number: 54
Temperature: 1.044444
Total energy: -1025.249022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.249022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.338177 (E_RNA)
where:
Base-Base interactions energy: -747.405
where: short stacking energy: -279.750
Base-Backbone interact. energy: -1.895
local terms energy: -279.038346
where:
bonds (distance) C4'-P energy: -62.516
bonds (distance) P-C4' energy: -52.035
flat angles C4'-P-C4' energy: -61.087
flat angles P-C4'-P energy: -27.205
tors. eta vs tors. theta energy: -76.195
Dist. restrs. and SS energy: 3.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 54
Temperature: 1.105556
Total energy: -954.082316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.082316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.705639 (E_RNA)
where:
Base-Base interactions energy: -682.575
where: short stacking energy: -262.653
Base-Backbone interact. energy: -2.000
local terms energy: -276.130646
where:
bonds (distance) C4'-P energy: -48.599
bonds (distance) P-C4' energy: -49.190
flat angles C4'-P-C4' energy: -60.092
flat angles P-C4'-P energy: -46.534
tors. eta vs tors. theta energy: -71.715
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: 7, replica: 8
=====================================
Write number: 54
Temperature: 1.166667
Total energy: -874.281400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.281400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.682071 (E_RNA)
where:
Base-Base interactions energy: -630.022
where: short stacking energy: -256.155
Base-Backbone interact. energy: -0.090
local terms energy: -252.569724
where:
bonds (distance) C4'-P energy: -52.395
bonds (distance) P-C4' energy: -47.875
flat angles C4'-P-C4' energy: -48.441
flat angles P-C4'-P energy: -34.905
tors. eta vs tors. theta energy: -68.954
Dist. restrs. and SS energy: 8.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 54
Temperature: 1.227778
Total energy: -932.961637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.961637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.414837 (E_RNA)
where:
Base-Base interactions energy: -664.238
where: short stacking energy: -251.652
Base-Backbone interact. energy: -2.469
local terms energy: -268.707778
where:
bonds (distance) C4'-P energy: -53.260
bonds (distance) P-C4' energy: -41.243
flat angles C4'-P-C4' energy: -62.080
flat angles P-C4'-P energy: -41.683
tors. eta vs tors. theta energy: -70.442
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 54
Temperature: 1.288889
Total energy: -829.371696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.371696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.026537 (E_RNA)
where:
Base-Base interactions energy: -593.848
where: short stacking energy: -224.463
Base-Backbone interact. energy: 1.938
local terms energy: -249.116806
where:
bonds (distance) C4'-P energy: -45.043
bonds (distance) P-C4' energy: -52.614
flat angles C4'-P-C4' energy: -51.778
flat angles P-C4'-P energy: -34.823
tors. eta vs tors. theta energy: -64.860
Dist. restrs. and SS energy: 11.655 (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: 5
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -697.279691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.279691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.468690 (E_RNA)
where:
Base-Base interactions energy: -509.246
where: short stacking energy: -189.021
Base-Backbone interact. energy: 2.961
local terms energy: -207.183387
where:
bonds (distance) C4'-P energy: -51.427
bonds (distance) P-C4' energy: -37.058
flat angles C4'-P-C4' energy: -48.535
flat angles P-C4'-P energy: -25.826
tors. eta vs tors. theta energy: -44.338
Dist. restrs. and SS energy: 16.189 (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: 9
=====================================
Write number: 55
Temperature: 0.800000
Total energy: -1123.649412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.649412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.014922 (E_RNA)
where:
Base-Base interactions energy: -818.499
where: short stacking energy: -314.440
Base-Backbone interact. energy: -2.295
local terms energy: -304.221874
where:
bonds (distance) C4'-P energy: -57.171
bonds (distance) P-C4' energy: -64.241
flat angles C4'-P-C4' energy: -62.100
flat angles P-C4'-P energy: -40.151
tors. eta vs tors. theta energy: -80.559
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 55
Temperature: 0.861111
Total energy: -1088.607842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.607842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.385358 (E_RNA)
where:
Base-Base interactions energy: -783.798
where: short stacking energy: -319.051
Base-Backbone interact. energy: -2.358
local terms energy: -310.229690
where:
bonds (distance) C4'-P energy: -66.421
bonds (distance) P-C4' energy: -58.628
flat angles C4'-P-C4' energy: -61.214
flat angles P-C4'-P energy: -36.939
tors. eta vs tors. theta energy: -87.026
Dist. restrs. and SS energy: 7.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 55
Temperature: 0.922222
Total energy: -1094.193385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.193385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.007935 (E_RNA)
where:
Base-Base interactions energy: -787.649
where: short stacking energy: -301.088
Base-Backbone interact. energy: -0.291
local terms energy: -307.067580
where:
bonds (distance) C4'-P energy: -55.492
bonds (distance) P-C4' energy: -57.539
flat angles C4'-P-C4' energy: -64.804
flat angles P-C4'-P energy: -44.419
tors. eta vs tors. theta energy: -84.814
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: 1
=====================================
Write number: 55
Temperature: 0.983333
Total energy: -1033.093082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.093082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.185160 (E_RNA)
where:
Base-Base interactions energy: -737.529
where: short stacking energy: -289.634
Base-Backbone interact. energy: 0.294
local terms energy: -297.949941
where:
bonds (distance) C4'-P energy: -57.252
bonds (distance) P-C4' energy: -55.483
flat angles C4'-P-C4' energy: -64.193
flat angles P-C4'-P energy: -41.803
tors. eta vs tors. theta energy: -79.219
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: 5, replica: 10
=====================================
Write number: 55
Temperature: 1.044444
Total energy: -1006.053818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.053818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.796676 (E_RNA)
where:
Base-Base interactions energy: -734.912
where: short stacking energy: -277.623
Base-Backbone interact. energy: -1.156
local terms energy: -271.728303
where:
bonds (distance) C4'-P energy: -44.169
bonds (distance) P-C4' energy: -51.860
flat angles C4'-P-C4' energy: -61.478
flat angles P-C4'-P energy: -42.839
tors. eta vs tors. theta energy: -71.382
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 55
Temperature: 1.105556
Total energy: -942.128481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.128481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.403252 (E_RNA)
where:
Base-Base interactions energy: -677.702
where: short stacking energy: -256.026
Base-Backbone interact. energy: -1.185
local terms energy: -266.515831
where:
bonds (distance) C4'-P energy: -54.336
bonds (distance) P-C4' energy: -53.979
flat angles C4'-P-C4' energy: -45.705
flat angles P-C4'-P energy: -40.505
tors. eta vs tors. theta energy: -71.990
Dist. restrs. and SS energy: 3.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 55
Temperature: 1.166667
Total energy: -917.639790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.639790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.049572 (E_RNA)
where:
Base-Base interactions energy: -696.085
where: short stacking energy: -268.777
Base-Backbone interact. energy: -0.157
local terms energy: -227.807400
where:
bonds (distance) C4'-P energy: -46.196
bonds (distance) P-C4' energy: -42.364
flat angles C4'-P-C4' energy: -47.600
flat angles P-C4'-P energy: -25.642
tors. eta vs tors. theta energy: -66.005
Dist. restrs. and SS energy: 6.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 55
Temperature: 1.227778
Total energy: -931.690454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.690454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.154247 (E_RNA)
where:
Base-Base interactions energy: -687.222
where: short stacking energy: -268.601
Base-Backbone interact. energy: -0.011
local terms energy: -245.921064
where:
bonds (distance) C4'-P energy: -46.256
bonds (distance) P-C4' energy: -47.796
flat angles C4'-P-C4' energy: -54.965
flat angles P-C4'-P energy: -30.720
tors. eta vs tors. theta energy: -66.184
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 55
Temperature: 1.288889
Total energy: -811.024903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.024903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.743582 (E_RNA)
where:
Base-Base interactions energy: -592.310
where: short stacking energy: -215.992
Base-Backbone interact. energy: -0.106
local terms energy: -227.327472
where:
bonds (distance) C4'-P energy: -52.994
bonds (distance) P-C4' energy: -40.833
flat angles C4'-P-C4' energy: -45.161
flat angles P-C4'-P energy: -28.697
tors. eta vs tors. theta energy: -59.642
Dist. restrs. and SS energy: 8.719 (S_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: 55
Temperature: 1.350000
Total energy: -707.054514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.054514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.929557 (E_RNA)
where:
Base-Base interactions energy: -500.099
where: short stacking energy: -190.617
Base-Backbone interact. energy: -0.295
local terms energy: -228.535203
where:
bonds (distance) C4'-P energy: -45.339
bonds (distance) P-C4' energy: -47.314
flat angles C4'-P-C4' energy: -51.829
flat angles P-C4'-P energy: -33.855
tors. eta vs tors. theta energy: -50.199
Dist. restrs. and SS energy: 21.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 56
Temperature: 0.800000
Total energy: -1138.903112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.903112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.649235 (E_RNA)
where:
Base-Base interactions energy: -823.755
where: short stacking energy: -306.700
Base-Backbone interact. energy: -2.145
local terms energy: -313.749774
where:
bonds (distance) C4'-P energy: -59.102
bonds (distance) P-C4' energy: -61.959
flat angles C4'-P-C4' energy: -66.202
flat angles P-C4'-P energy: -40.664
tors. eta vs tors. theta energy: -85.824
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: 3
=====================================
Write number: 56
Temperature: 0.861111
Total energy: -1078.324690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.324690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.374584 (E_RNA)
where:
Base-Base interactions energy: -773.528
where: short stacking energy: -305.648
Base-Backbone interact. energy: -0.218
local terms energy: -313.628642
where:
bonds (distance) C4'-P energy: -63.268
bonds (distance) P-C4' energy: -63.104
flat angles C4'-P-C4' energy: -69.380
flat angles P-C4'-P energy: -40.301
tors. eta vs tors. theta energy: -77.576
Dist. restrs. and SS energy: 9.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 56
Temperature: 0.922222
Total energy: -1098.294979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.294979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.023321 (E_RNA)
where:
Base-Base interactions energy: -791.972
where: short stacking energy: -305.909
Base-Backbone interact. energy: -1.395
local terms energy: -305.656606
where:
bonds (distance) C4'-P energy: -61.641
bonds (distance) P-C4' energy: -56.309
flat angles C4'-P-C4' energy: -64.078
flat angles P-C4'-P energy: -31.027
tors. eta vs tors. theta energy: -92.602
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 56
Temperature: 0.983333
Total energy: -1033.735991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.735991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.102493 (E_RNA)
where:
Base-Base interactions energy: -756.615
where: short stacking energy: -290.146
Base-Backbone interact. energy: -1.374
local terms energy: -283.113687
where:
bonds (distance) C4'-P energy: -49.025
bonds (distance) P-C4' energy: -54.889
flat angles C4'-P-C4' energy: -63.821
flat angles P-C4'-P energy: -47.100
tors. eta vs tors. theta energy: -68.279
Dist. restrs. and SS energy: 7.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 56
Temperature: 1.044444
Total energy: -1001.144343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.144343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.056020 (E_RNA)
where:
Base-Base interactions energy: -719.905
where: short stacking energy: -283.167
Base-Backbone interact. energy: 0.611
local terms energy: -284.761549
where:
bonds (distance) C4'-P energy: -58.764
bonds (distance) P-C4' energy: -61.909
flat angles C4'-P-C4' energy: -57.796
flat angles P-C4'-P energy: -40.464
tors. eta vs tors. theta energy: -65.829
Dist. restrs. and SS energy: 2.912 (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: 56
Temperature: 1.105556
Total energy: -937.713362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.713362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.799875 (E_RNA)
where:
Base-Base interactions energy: -688.184
where: short stacking energy: -259.288
Base-Backbone interact. energy: -0.896
local terms energy: -252.719883
where:
bonds (distance) C4'-P energy: -58.095
bonds (distance) P-C4' energy: -42.240
flat angles C4'-P-C4' energy: -49.141
flat angles P-C4'-P energy: -36.058
tors. eta vs tors. theta energy: -67.186
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: 7, replica: 4
=====================================
Write number: 56
Temperature: 1.166667
Total energy: -934.217419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.217419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.688802 (E_RNA)
where:
Base-Base interactions energy: -661.302
where: short stacking energy: -245.675
Base-Backbone interact. energy: 4.630
local terms energy: -281.016483
where:
bonds (distance) C4'-P energy: -59.192
bonds (distance) P-C4' energy: -53.174
flat angles C4'-P-C4' energy: -56.951
flat angles P-C4'-P energy: -46.866
tors. eta vs tors. theta energy: -64.833
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: 8, replica: 7
=====================================
Write number: 56
Temperature: 1.227778
Total energy: -895.455179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.455179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.393634 (E_RNA)
where:
Base-Base interactions energy: -654.967
where: short stacking energy: -258.143
Base-Backbone interact. energy: -0.772
local terms energy: -245.654860
where:
bonds (distance) C4'-P energy: -45.419
bonds (distance) P-C4' energy: -52.468
flat angles C4'-P-C4' energy: -52.611
flat angles P-C4'-P energy: -32.693
tors. eta vs tors. theta energy: -62.463
Dist. restrs. and SS energy: 5.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 56
Temperature: 1.288889
Total energy: -737.321742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.321742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.474183 (E_RNA)
where:
Base-Base interactions energy: -541.552
where: short stacking energy: -225.942
Base-Backbone interact. energy: 2.608
local terms energy: -218.530147
where:
bonds (distance) C4'-P energy: -39.985
bonds (distance) P-C4' energy: -40.912
flat angles C4'-P-C4' energy: -51.098
flat angles P-C4'-P energy: -34.238
tors. eta vs tors. theta energy: -52.298
Dist. restrs. and SS energy: 20.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -772.353199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.353199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.141784 (E_RNA)
where:
Base-Base interactions energy: -562.868
where: short stacking energy: -226.337
Base-Backbone interact. energy: -0.399
local terms energy: -221.873978
where:
bonds (distance) C4'-P energy: -45.055
bonds (distance) P-C4' energy: -47.221
flat angles C4'-P-C4' energy: -48.771
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -58.717
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: 1, replica: 9
=====================================
Write number: 57
Temperature: 0.800000
Total energy: -1130.254085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.254085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.397615 (E_RNA)
where:
Base-Base interactions energy: -833.595
where: short stacking energy: -319.881
Base-Backbone interact. energy: -1.343
local terms energy: -296.459422
where:
bonds (distance) C4'-P energy: -55.064
bonds (distance) P-C4' energy: -62.531
flat angles C4'-P-C4' energy: -62.601
flat angles P-C4'-P energy: -34.041
tors. eta vs tors. theta energy: -82.223
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: 2
=====================================
Write number: 57
Temperature: 0.861111
Total energy: -1110.853893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.853893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.161059 (E_RNA)
where:
Base-Base interactions energy: -816.402
where: short stacking energy: -311.035
Base-Backbone interact. energy: -1.003
local terms energy: -293.756078
where:
bonds (distance) C4'-P energy: -47.782
bonds (distance) P-C4' energy: -55.530
flat angles C4'-P-C4' energy: -64.586
flat angles P-C4'-P energy: -36.904
tors. eta vs tors. theta energy: -88.954
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: 57
Temperature: 0.922222
Total energy: -1070.258178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.258178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.558901 (E_RNA)
where:
Base-Base interactions energy: -769.169
where: short stacking energy: -298.012
Base-Backbone interact. energy: -2.542
local terms energy: -299.847860
where:
bonds (distance) C4'-P energy: -57.698
bonds (distance) P-C4' energy: -62.132
flat angles C4'-P-C4' energy: -61.235
flat angles P-C4'-P energy: -39.366
tors. eta vs tors. theta energy: -79.416
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 57
Temperature: 0.983333
Total energy: -1015.688550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.688550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.648032 (E_RNA)
where:
Base-Base interactions energy: -733.289
where: short stacking energy: -284.900
Base-Backbone interact. energy: -0.978
local terms energy: -290.380813
where:
bonds (distance) C4'-P energy: -57.690
bonds (distance) P-C4' energy: -58.619
flat angles C4'-P-C4' energy: -61.929
flat angles P-C4'-P energy: -38.686
tors. eta vs tors. theta energy: -73.457
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: 5, replica: 10
=====================================
Write number: 57
Temperature: 1.044444
Total energy: -993.769596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.769596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.136174 (E_RNA)
where:
Base-Base interactions energy: -721.642
where: short stacking energy: -280.020
Base-Backbone interact. energy: 0.307
local terms energy: -274.800814
where:
bonds (distance) C4'-P energy: -59.283
bonds (distance) P-C4' energy: -60.419
flat angles C4'-P-C4' energy: -58.512
flat angles P-C4'-P energy: -31.292
tors. eta vs tors. theta energy: -65.296
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 57
Temperature: 1.105556
Total energy: -957.466942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.466942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.809519 (E_RNA)
where:
Base-Base interactions energy: -700.523
where: short stacking energy: -266.237
Base-Backbone interact. energy: 0.049
local terms energy: -267.336159
where:
bonds (distance) C4'-P energy: -54.677
bonds (distance) P-C4' energy: -55.885
flat angles C4'-P-C4' energy: -54.053
flat angles P-C4'-P energy: -26.554
tors. eta vs tors. theta energy: -76.168
Dist. restrs. and SS energy: 10.343 (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: 8
=====================================
Write number: 57
Temperature: 1.166667
Total energy: -934.159571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.159571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.630964 (E_RNA)
where:
Base-Base interactions energy: -670.879
where: short stacking energy: -255.448
Base-Backbone interact. energy: -2.153
local terms energy: -268.598850
where:
bonds (distance) C4'-P energy: -52.377
bonds (distance) P-C4' energy: -44.447
flat angles C4'-P-C4' energy: -56.296
flat angles P-C4'-P energy: -48.376
tors. eta vs tors. theta energy: -67.103
Dist. restrs. and SS energy: 7.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 57
Temperature: 1.227778
Total energy: -894.398764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.398764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.730481 (E_RNA)
where:
Base-Base interactions energy: -652.292
where: short stacking energy: -244.402
Base-Backbone interact. energy: -0.755
local terms energy: -247.682830
where:
bonds (distance) C4'-P energy: -42.098
bonds (distance) P-C4' energy: -53.518
flat angles C4'-P-C4' energy: -53.309
flat angles P-C4'-P energy: -38.485
tors. eta vs tors. theta energy: -60.272
Dist. restrs. and SS energy: 6.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 57
Temperature: 1.288889
Total energy: -720.219878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.219878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.817912 (E_RNA)
where:
Base-Base interactions energy: -522.627
where: short stacking energy: -189.513
Base-Backbone interact. energy: -1.729
local terms energy: -212.462155
where:
bonds (distance) C4'-P energy: -52.295
bonds (distance) P-C4' energy: -39.111
flat angles C4'-P-C4' energy: -46.371
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -51.623
Dist. restrs. and SS energy: 16.598 (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: 6
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -765.401598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.401598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.931027 (E_RNA)
where:
Base-Base interactions energy: -558.638
where: short stacking energy: -215.572
Base-Backbone interact. energy: 5.532
local terms energy: -226.824384
where:
bonds (distance) C4'-P energy: -40.417
bonds (distance) P-C4' energy: -44.776
flat angles C4'-P-C4' energy: -51.952
flat angles P-C4'-P energy: -40.175
tors. eta vs tors. theta energy: -49.505
Dist. restrs. and SS energy: 14.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 58
Temperature: 0.800000
Total energy: -1126.288565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.288565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.264148 (E_RNA)
where:
Base-Base interactions energy: -814.431
where: short stacking energy: -306.626
Base-Backbone interact. energy: -0.975
local terms energy: -311.858289
where:
bonds (distance) C4'-P energy: -59.066
bonds (distance) P-C4' energy: -60.325
flat angles C4'-P-C4' energy: -62.990
flat angles P-C4'-P energy: -42.556
tors. eta vs tors. theta energy: -86.921
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: 9
=====================================
Write number: 58
Temperature: 0.861111
Total energy: -1113.828391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.828391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.041466 (E_RNA)
where:
Base-Base interactions energy: -811.450
where: short stacking energy: -296.481
Base-Backbone interact. energy: 0.735
local terms energy: -303.326985
where:
bonds (distance) C4'-P energy: -50.601
bonds (distance) P-C4' energy: -61.081
flat angles C4'-P-C4' energy: -70.681
flat angles P-C4'-P energy: -38.728
tors. eta vs tors. theta energy: -82.235
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 58
Temperature: 0.922222
Total energy: -1048.037354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.037354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.361399 (E_RNA)
where:
Base-Base interactions energy: -750.247
where: short stacking energy: -299.988
Base-Backbone interact. energy: 1.072
local terms energy: -300.186133
where:
bonds (distance) C4'-P energy: -48.701
bonds (distance) P-C4' energy: -57.768
flat angles C4'-P-C4' energy: -66.711
flat angles P-C4'-P energy: -39.229
tors. eta vs tors. theta energy: -87.777
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: 4, replica: 1
=====================================
Write number: 58
Temperature: 0.983333
Total energy: -1026.459567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.459567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.831875 (E_RNA)
where:
Base-Base interactions energy: -738.697
where: short stacking energy: -279.655
Base-Backbone interact. energy: -3.059
local terms energy: -291.076506
where:
bonds (distance) C4'-P energy: -52.849
bonds (distance) P-C4' energy: -58.788
flat angles C4'-P-C4' energy: -60.934
flat angles P-C4'-P energy: -40.293
tors. eta vs tors. theta energy: -78.213
Dist. restrs. and SS energy: 6.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 58
Temperature: 1.044444
Total energy: -987.046367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.046367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.340883 (E_RNA)
where:
Base-Base interactions energy: -709.259
where: short stacking energy: -270.343
Base-Backbone interact. energy: -0.051
local terms energy: -281.030275
where:
bonds (distance) C4'-P energy: -49.646
bonds (distance) P-C4' energy: -63.923
flat angles C4'-P-C4' energy: -60.106
flat angles P-C4'-P energy: -35.321
tors. eta vs tors. theta energy: -72.034
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: 6, replica: 4
=====================================
Write number: 58
Temperature: 1.105556
Total energy: -941.435933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.435933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.647582 (E_RNA)
where:
Base-Base interactions energy: -689.672
where: short stacking energy: -264.690
Base-Backbone interact. energy: -0.470
local terms energy: -265.505708
where:
bonds (distance) C4'-P energy: -53.292
bonds (distance) P-C4' energy: -60.503
flat angles C4'-P-C4' energy: -55.321
flat angles P-C4'-P energy: -33.228
tors. eta vs tors. theta energy: -63.161
Dist. restrs. and SS energy: 14.212 (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: 8
=====================================
Write number: 58
Temperature: 1.166667
Total energy: -940.718704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.718704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.614362 (E_RNA)
where:
Base-Base interactions energy: -685.439
where: short stacking energy: -252.920
Base-Backbone interact. energy: -2.679
local terms energy: -257.496429
where:
bonds (distance) C4'-P energy: -41.027
bonds (distance) P-C4' energy: -47.677
flat angles C4'-P-C4' energy: -59.449
flat angles P-C4'-P energy: -36.739
tors. eta vs tors. theta energy: -72.603
Dist. restrs. and SS energy: 4.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 58
Temperature: 1.227778
Total energy: -918.158243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.158243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.410850 (E_RNA)
where:
Base-Base interactions energy: -656.956
where: short stacking energy: -249.166
Base-Backbone interact. energy: -0.976
local terms energy: -261.478622
where:
bonds (distance) C4'-P energy: -42.515
bonds (distance) P-C4' energy: -45.612
flat angles C4'-P-C4' energy: -64.450
flat angles P-C4'-P energy: -39.504
tors. eta vs tors. theta energy: -69.398
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 58
Temperature: 1.288889
Total energy: -791.349422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.349422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.807774 (E_RNA)
where:
Base-Base interactions energy: -580.303
where: short stacking energy: -226.110
Base-Backbone interact. energy: -1.100
local terms energy: -221.404437
where:
bonds (distance) C4'-P energy: -45.518
bonds (distance) P-C4' energy: -43.143
flat angles C4'-P-C4' energy: -45.232
flat angles P-C4'-P energy: -31.781
tors. eta vs tors. theta energy: -55.731
Dist. restrs. and SS energy: 11.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -710.788439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.788439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.176814 (E_RNA)
where:
Base-Base interactions energy: -533.500
where: short stacking energy: -206.426
Base-Backbone interact. energy: 3.446
local terms energy: -199.122083
where:
bonds (distance) C4'-P energy: -45.288
bonds (distance) P-C4' energy: -45.029
flat angles C4'-P-C4' energy: -44.299
flat angles P-C4'-P energy: -18.178
tors. eta vs tors. theta energy: -46.328
Dist. restrs. and SS energy: 18.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 59
Temperature: 0.800000
Total energy: -1140.230267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.230267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.961548 (E_RNA)
where:
Base-Base interactions energy: -813.008
where: short stacking energy: -310.775
Base-Backbone interact. energy: -1.420
local terms energy: -326.533698
where:
bonds (distance) C4'-P energy: -66.081
bonds (distance) P-C4' energy: -59.899
flat angles C4'-P-C4' energy: -71.291
flat angles P-C4'-P energy: -40.439
tors. eta vs tors. theta energy: -88.823
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: 9
=====================================
Write number: 59
Temperature: 0.861111
Total energy: -1119.375866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.375866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.420115 (E_RNA)
where:
Base-Base interactions energy: -803.891
where: short stacking energy: -305.579
Base-Backbone interact. energy: -0.450
local terms energy: -316.079000
where:
bonds (distance) C4'-P energy: -62.786
bonds (distance) P-C4' energy: -62.340
flat angles C4'-P-C4' energy: -66.654
flat angles P-C4'-P energy: -37.809
tors. eta vs tors. theta energy: -86.489
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 59
Temperature: 0.922222
Total energy: -1067.509681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.509681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.252479 (E_RNA)
where:
Base-Base interactions energy: -764.393
where: short stacking energy: -298.276
Base-Backbone interact. energy: -1.560
local terms energy: -302.299053
where:
bonds (distance) C4'-P energy: -57.307
bonds (distance) P-C4' energy: -59.166
flat angles C4'-P-C4' energy: -57.144
flat angles P-C4'-P energy: -47.252
tors. eta vs tors. theta energy: -81.430
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 59
Temperature: 0.983333
Total energy: -1043.731514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.731514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.071037 (E_RNA)
where:
Base-Base interactions energy: -755.730
where: short stacking energy: -291.273
Base-Backbone interact. energy: 2.762
local terms energy: -296.102401
where:
bonds (distance) C4'-P energy: -58.495
bonds (distance) P-C4' energy: -55.762
flat angles C4'-P-C4' energy: -62.050
flat angles P-C4'-P energy: -38.587
tors. eta vs tors. theta energy: -81.209
Dist. restrs. and SS energy: 5.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 59
Temperature: 1.044444
Total energy: -987.582011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.582011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.074941 (E_RNA)
where:
Base-Base interactions energy: -700.410
where: short stacking energy: -270.576
Base-Backbone interact. energy: -0.991
local terms energy: -287.674342
where:
bonds (distance) C4'-P energy: -52.381
bonds (distance) P-C4' energy: -55.666
flat angles C4'-P-C4' energy: -62.020
flat angles P-C4'-P energy: -40.720
tors. eta vs tors. theta energy: -76.887
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: 6, replica: 8
=====================================
Write number: 59
Temperature: 1.105556
Total energy: -957.419322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.419322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.330244 (E_RNA)
where:
Base-Base interactions energy: -695.260
where: short stacking energy: -269.911
Base-Backbone interact. energy: -1.171
local terms energy: -268.898755
where:
bonds (distance) C4'-P energy: -52.446
bonds (distance) P-C4' energy: -60.636
flat angles C4'-P-C4' energy: -53.658
flat angles P-C4'-P energy: -38.663
tors. eta vs tors. theta energy: -63.496
Dist. restrs. and SS energy: 7.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 59
Temperature: 1.166667
Total energy: -909.659442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.659442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.675891 (E_RNA)
where:
Base-Base interactions energy: -667.650
where: short stacking energy: -251.432
Base-Backbone interact. energy: -0.885
local terms energy: -249.141026
where:
bonds (distance) C4'-P energy: -57.632
bonds (distance) P-C4' energy: -49.647
flat angles C4'-P-C4' energy: -41.773
flat angles P-C4'-P energy: -35.197
tors. eta vs tors. theta energy: -64.893
Dist. restrs. and SS energy: 8.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 59
Temperature: 1.227778
Total energy: -929.246561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.246561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.146014 (E_RNA)
where:
Base-Base interactions energy: -673.433
where: short stacking energy: -249.019
Base-Backbone interact. energy: 3.188
local terms energy: -260.901769
where:
bonds (distance) C4'-P energy: -47.488
bonds (distance) P-C4' energy: -46.342
flat angles C4'-P-C4' energy: -61.991
flat angles P-C4'-P energy: -35.441
tors. eta vs tors. theta energy: -69.640
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: 9, replica: 6
=====================================
Write number: 59
Temperature: 1.288889
Total energy: -805.692682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.692682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.815768 (E_RNA)
where:
Base-Base interactions energy: -572.816
where: short stacking energy: -224.771
Base-Backbone interact. energy: -3.323
local terms energy: -242.676431
where:
bonds (distance) C4'-P energy: -47.049
bonds (distance) P-C4' energy: -45.752
flat angles C4'-P-C4' energy: -54.627
flat angles P-C4'-P energy: -39.912
tors. eta vs tors. theta energy: -55.336
Dist. restrs. and SS energy: 13.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -745.430711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.430711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.659527 (E_RNA)
where:
Base-Base interactions energy: -543.658
where: short stacking energy: -209.255
Base-Backbone interact. energy: -0.276
local terms energy: -226.725464
where:
bonds (distance) C4'-P energy: -39.859
bonds (distance) P-C4' energy: -49.569
flat angles C4'-P-C4' energy: -56.631
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -56.874
Dist. restrs. and SS energy: 25.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 60
Temperature: 0.800000
Total energy: -1136.179301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.179301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.480922 (E_RNA)
where:
Base-Base interactions energy: -813.716
where: short stacking energy: -310.467
Base-Backbone interact. energy: -0.486
local terms energy: -322.278591
where:
bonds (distance) C4'-P energy: -63.421
bonds (distance) P-C4' energy: -58.981
flat angles C4'-P-C4' energy: -71.262
flat angles P-C4'-P energy: -37.239
tors. eta vs tors. theta energy: -91.376
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 60
Temperature: 0.861111
Total energy: -1089.457737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.457737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.154481 (E_RNA)
where:
Base-Base interactions energy: -786.151
where: short stacking energy: -296.679
Base-Backbone interact. energy: 0.762
local terms energy: -304.765744
where:
bonds (distance) C4'-P energy: -66.822
bonds (distance) P-C4' energy: -54.656
flat angles C4'-P-C4' energy: -65.909
flat angles P-C4'-P energy: -41.552
tors. eta vs tors. theta energy: -75.826
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: 60
Temperature: 0.922222
Total energy: -1060.850710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.850710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.032835 (E_RNA)
where:
Base-Base interactions energy: -761.913
where: short stacking energy: -303.353
Base-Backbone interact. energy: -0.717
local terms energy: -299.403485
where:
bonds (distance) C4'-P energy: -61.415
bonds (distance) P-C4' energy: -61.024
flat angles C4'-P-C4' energy: -63.931
flat angles P-C4'-P energy: -41.384
tors. eta vs tors. theta energy: -71.650
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 60
Temperature: 0.983333
Total energy: -1025.783349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.783349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.483317 (E_RNA)
where:
Base-Base interactions energy: -740.444
where: short stacking energy: -285.477
Base-Backbone interact. energy: 1.857
local terms energy: -288.896555
where:
bonds (distance) C4'-P energy: -52.630
bonds (distance) P-C4' energy: -63.461
flat angles C4'-P-C4' energy: -56.325
flat angles P-C4'-P energy: -40.623
tors. eta vs tors. theta energy: -75.857
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 60
Temperature: 1.044444
Total energy: -1011.137031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.137031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.721404 (E_RNA)
where:
Base-Base interactions energy: -727.784
where: short stacking energy: -284.770
Base-Backbone interact. energy: 1.998
local terms energy: -285.935776
where:
bonds (distance) C4'-P energy: -54.378
bonds (distance) P-C4' energy: -46.236
flat angles C4'-P-C4' energy: -68.350
flat angles P-C4'-P energy: -41.758
tors. eta vs tors. theta energy: -75.214
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 60
Temperature: 1.105556
Total energy: -954.082091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.082091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.381267 (E_RNA)
where:
Base-Base interactions energy: -675.912
where: short stacking energy: -267.817
Base-Backbone interact. energy: 0.354
local terms energy: -282.822904
where:
bonds (distance) C4'-P energy: -48.445
bonds (distance) P-C4' energy: -50.541
flat angles C4'-P-C4' energy: -66.852
flat angles P-C4'-P energy: -46.024
tors. eta vs tors. theta energy: -70.961
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: 7, replica: 4
=====================================
Write number: 60
Temperature: 1.166667
Total energy: -914.055100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.055100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.786830 (E_RNA)
where:
Base-Base interactions energy: -648.742
where: short stacking energy: -251.768
Base-Backbone interact. energy: -1.759
local terms energy: -276.286059
where:
bonds (distance) C4'-P energy: -41.868
bonds (distance) P-C4' energy: -60.429
flat angles C4'-P-C4' energy: -65.934
flat angles P-C4'-P energy: -42.747
tors. eta vs tors. theta energy: -65.308
Dist. restrs. and SS energy: 12.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 60
Temperature: 1.227778
Total energy: -908.722203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.722203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.319208 (E_RNA)
where:
Base-Base interactions energy: -665.044
where: short stacking energy: -252.628
Base-Backbone interact. energy: 0.625
local terms energy: -247.900461
where:
bonds (distance) C4'-P energy: -40.186
bonds (distance) P-C4' energy: -58.537
flat angles C4'-P-C4' energy: -55.381
flat angles P-C4'-P energy: -31.653
tors. eta vs tors. theta energy: -62.144
Dist. restrs. and SS energy: 3.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 60
Temperature: 1.288889
Total energy: -792.081390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.081390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.991317 (E_RNA)
where:
Base-Base interactions energy: -569.242
where: short stacking energy: -223.351
Base-Backbone interact. energy: -3.049
local terms energy: -236.700586
where:
bonds (distance) C4'-P energy: -48.491
bonds (distance) P-C4' energy: -51.030
flat angles C4'-P-C4' energy: -45.118
flat angles P-C4'-P energy: -35.615
tors. eta vs tors. theta energy: -56.446
Dist. restrs. and SS energy: 16.910 (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: 5
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -754.248167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.248167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.526164 (E_RNA)
where:
Base-Base interactions energy: -563.099
where: short stacking energy: -213.770
Base-Backbone interact. energy: 0.569
local terms energy: -201.995715
where:
bonds (distance) C4'-P energy: -41.269
bonds (distance) P-C4' energy: -46.670
flat angles C4'-P-C4' energy: -41.397
flat angles P-C4'-P energy: -16.102
tors. eta vs tors. theta energy: -56.557
Dist. restrs. and SS energy: 10.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 61
Temperature: 0.800000
Total energy: -1138.939272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.939272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.391419 (E_RNA)
where:
Base-Base interactions energy: -809.494
where: short stacking energy: -308.646
Base-Backbone interact. energy: 1.672
local terms energy: -331.569580
where:
bonds (distance) C4'-P energy: -68.390
bonds (distance) P-C4' energy: -66.502
flat angles C4'-P-C4' energy: -75.133
flat angles P-C4'-P energy: -34.962
tors. eta vs tors. theta energy: -86.582
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: 9
=====================================
Write number: 61
Temperature: 0.861111
Total energy: -1080.616058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.616058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.626224 (E_RNA)
where:
Base-Base interactions energy: -785.560
where: short stacking energy: -296.955
Base-Backbone interact. energy: 1.385
local terms energy: -297.451371
where:
bonds (distance) C4'-P energy: -57.574
bonds (distance) P-C4' energy: -56.390
flat angles C4'-P-C4' energy: -63.738
flat angles P-C4'-P energy: -44.271
tors. eta vs tors. theta energy: -75.479
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 61
Temperature: 0.922222
Total energy: -1058.561688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.561688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.118793 (E_RNA)
where:
Base-Base interactions energy: -756.737
where: short stacking energy: -299.970
Base-Backbone interact. energy: -2.795
local terms energy: -300.587594
where:
bonds (distance) C4'-P energy: -46.590
bonds (distance) P-C4' energy: -60.458
flat angles C4'-P-C4' energy: -63.778
flat angles P-C4'-P energy: -49.817
tors. eta vs tors. theta energy: -79.945
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 61
Temperature: 0.983333
Total energy: -1033.226297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.226297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.528601 (E_RNA)
where:
Base-Base interactions energy: -756.131
where: short stacking energy: -283.946
Base-Backbone interact. energy: -1.942
local terms energy: -277.456481
where:
bonds (distance) C4'-P energy: -57.059
bonds (distance) P-C4' energy: -47.565
flat angles C4'-P-C4' energy: -54.686
flat angles P-C4'-P energy: -46.609
tors. eta vs tors. theta energy: -71.536
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: 5, replica: 10
=====================================
Write number: 61
Temperature: 1.044444
Total energy: -1012.796675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.796675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.043388 (E_RNA)
where:
Base-Base interactions energy: -718.841
where: short stacking energy: -283.319
Base-Backbone interact. energy: 0.662
local terms energy: -295.864184
where:
bonds (distance) C4'-P energy: -57.397
bonds (distance) P-C4' energy: -61.114
flat angles C4'-P-C4' energy: -63.948
flat angles P-C4'-P energy: -41.001
tors. eta vs tors. theta energy: -72.403
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 61
Temperature: 1.105556
Total energy: -948.508269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.508269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.709394 (E_RNA)
where:
Base-Base interactions energy: -681.121
where: short stacking energy: -253.055
Base-Backbone interact. energy: -1.898
local terms energy: -275.690389
where:
bonds (distance) C4'-P energy: -52.290
bonds (distance) P-C4' energy: -63.110
flat angles C4'-P-C4' energy: -55.042
flat angles P-C4'-P energy: -41.405
tors. eta vs tors. theta energy: -63.843
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: 7, replica: 8
=====================================
Write number: 61
Temperature: 1.166667
Total energy: -919.289094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.289094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.337019 (E_RNA)
where:
Base-Base interactions energy: -658.236
where: short stacking energy: -251.526
Base-Backbone interact. energy: 2.683
local terms energy: -266.784613
where:
bonds (distance) C4'-P energy: -44.126
bonds (distance) P-C4' energy: -55.476
flat angles C4'-P-C4' energy: -62.044
flat angles P-C4'-P energy: -39.166
tors. eta vs tors. theta energy: -65.972
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: 8, replica: 7
=====================================
Write number: 61
Temperature: 1.227778
Total energy: -915.218042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.218042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.126467 (E_RNA)
where:
Base-Base interactions energy: -646.968
where: short stacking energy: -251.061
Base-Backbone interact. energy: -1.973
local terms energy: -272.185743
where:
bonds (distance) C4'-P energy: -56.122
bonds (distance) P-C4' energy: -44.079
flat angles C4'-P-C4' energy: -64.210
flat angles P-C4'-P energy: -38.299
tors. eta vs tors. theta energy: -69.476
Dist. restrs. and SS energy: 5.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 61
Temperature: 1.288889
Total energy: -827.701961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.701961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.669467 (E_RNA)
where:
Base-Base interactions energy: -593.648
where: short stacking energy: -234.053
Base-Backbone interact. energy: -2.006
local terms energy: -241.015259
where:
bonds (distance) C4'-P energy: -43.476
bonds (distance) P-C4' energy: -56.283
flat angles C4'-P-C4' energy: -58.283
flat angles P-C4'-P energy: -26.266
tors. eta vs tors. theta energy: -56.708
Dist. restrs. and SS energy: 8.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -721.835799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.835799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.761943 (E_RNA)
where:
Base-Base interactions energy: -508.119
where: short stacking energy: -194.948
Base-Backbone interact. energy: 0.605
local terms energy: -232.248332
where:
bonds (distance) C4'-P energy: -46.129
bonds (distance) P-C4' energy: -43.412
flat angles C4'-P-C4' energy: -40.644
flat angles P-C4'-P energy: -41.274
tors. eta vs tors. theta energy: -60.789
Dist. restrs. and SS energy: 17.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 62
Temperature: 0.800000
Total energy: -1125.795538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.795538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.998072 (E_RNA)
where:
Base-Base interactions energy: -805.600
where: short stacking energy: -311.166
Base-Backbone interact. energy: -1.524
local terms energy: -318.874032
where:
bonds (distance) C4'-P energy: -55.779
bonds (distance) P-C4' energy: -63.285
flat angles C4'-P-C4' energy: -72.605
flat angles P-C4'-P energy: -38.838
tors. eta vs tors. theta energy: -88.366
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 62
Temperature: 0.861111
Total energy: -1094.908290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.908290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.052187 (E_RNA)
where:
Base-Base interactions energy: -790.614
where: short stacking energy: -301.028
Base-Backbone interact. energy: -0.565
local terms energy: -304.873521
where:
bonds (distance) C4'-P energy: -62.657
bonds (distance) P-C4' energy: -59.819
flat angles C4'-P-C4' energy: -61.447
flat angles P-C4'-P energy: -39.331
tors. eta vs tors. theta energy: -81.619
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: 3, replica: 3
=====================================
Write number: 62
Temperature: 0.922222
Total energy: -1053.626169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.626169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.682574 (E_RNA)
where:
Base-Base interactions energy: -764.166
where: short stacking energy: -293.564
Base-Backbone interact. energy: -1.540
local terms energy: -290.976529
where:
bonds (distance) C4'-P energy: -60.731
bonds (distance) P-C4' energy: -60.114
flat angles C4'-P-C4' energy: -60.005
flat angles P-C4'-P energy: -36.255
tors. eta vs tors. theta energy: -73.872
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: 4, replica: 1
=====================================
Write number: 62
Temperature: 0.983333
Total energy: -1038.966241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.966241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.734437 (E_RNA)
where:
Base-Base interactions energy: -749.021
where: short stacking energy: -287.261
Base-Backbone interact. energy: -1.979
local terms energy: -290.734218
where:
bonds (distance) C4'-P energy: -55.631
bonds (distance) P-C4' energy: -54.424
flat angles C4'-P-C4' energy: -64.010
flat angles P-C4'-P energy: -34.634
tors. eta vs tors. theta energy: -82.035
Dist. restrs. and SS energy: 2.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 62
Temperature: 1.044444
Total energy: -984.026787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.026787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.108478 (E_RNA)
where:
Base-Base interactions energy: -704.709
where: short stacking energy: -262.507
Base-Backbone interact. energy: -2.010
local terms energy: -278.389995
where:
bonds (distance) C4'-P energy: -50.121
bonds (distance) P-C4' energy: -58.751
flat angles C4'-P-C4' energy: -61.556
flat angles P-C4'-P energy: -43.029
tors. eta vs tors. theta energy: -64.933
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: 6, replica: 4
=====================================
Write number: 62
Temperature: 1.105556
Total energy: -957.001053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.001053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.255107 (E_RNA)
where:
Base-Base interactions energy: -720.928
where: short stacking energy: -278.975
Base-Backbone interact. energy: -1.016
local terms energy: -246.311628
where:
bonds (distance) C4'-P energy: -47.756
bonds (distance) P-C4' energy: -37.400
flat angles C4'-P-C4' energy: -62.850
flat angles P-C4'-P energy: -31.418
tors. eta vs tors. theta energy: -66.888
Dist. restrs. and SS energy: 11.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 62
Temperature: 1.166667
Total energy: -894.225140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.225140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.149383 (E_RNA)
where:
Base-Base interactions energy: -643.379
where: short stacking energy: -243.784
Base-Backbone interact. energy: 0.563
local terms energy: -254.333364
where:
bonds (distance) C4'-P energy: -53.600
bonds (distance) P-C4' energy: -49.559
flat angles C4'-P-C4' energy: -55.637
flat angles P-C4'-P energy: -38.175
tors. eta vs tors. theta energy: -57.363
Dist. restrs. and SS energy: 2.924 (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: 62
Temperature: 1.227778
Total energy: -927.213846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.213846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.367720 (E_RNA)
where:
Base-Base interactions energy: -654.916
where: short stacking energy: -246.982
Base-Backbone interact. energy: -3.180
local terms energy: -272.270819
where:
bonds (distance) C4'-P energy: -42.080
bonds (distance) P-C4' energy: -61.239
flat angles C4'-P-C4' energy: -58.935
flat angles P-C4'-P energy: -36.310
tors. eta vs tors. theta energy: -73.707
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: 5
=====================================
Write number: 62
Temperature: 1.288889
Total energy: -768.813151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.813151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.165631 (E_RNA)
where:
Base-Base interactions energy: -564.929
where: short stacking energy: -223.598
Base-Backbone interact. energy: -1.881
local terms energy: -220.355692
where:
bonds (distance) C4'-P energy: -30.738
bonds (distance) P-C4' energy: -49.066
flat angles C4'-P-C4' energy: -50.147
flat angles P-C4'-P energy: -35.542
tors. eta vs tors. theta energy: -54.863
Dist. restrs. and SS energy: 18.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -768.727701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.727701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.769451 (E_RNA)
where:
Base-Base interactions energy: -547.908
where: short stacking energy: -200.013
Base-Backbone interact. energy: 5.571
local terms energy: -240.432319
where:
bonds (distance) C4'-P energy: -50.411
bonds (distance) P-C4' energy: -48.886
flat angles C4'-P-C4' energy: -47.831
flat angles P-C4'-P energy: -36.661
tors. eta vs tors. theta energy: -56.643
Dist. restrs. and SS energy: 14.042 (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: 2
=====================================
Write number: 63
Temperature: 0.800000
Total energy: -1123.263861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.263861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.413618 (E_RNA)
where:
Base-Base interactions energy: -813.058
where: short stacking energy: -311.943
Base-Backbone interact. energy: -1.554
local terms energy: -308.801676
where:
bonds (distance) C4'-P energy: -60.593
bonds (distance) P-C4' energy: -60.546
flat angles C4'-P-C4' energy: -67.808
flat angles P-C4'-P energy: -31.893
tors. eta vs tors. theta energy: -87.962
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 63
Temperature: 0.861111
Total energy: -1105.327243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.327243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.701675 (E_RNA)
where:
Base-Base interactions energy: -802.035
where: short stacking energy: -311.659
Base-Backbone interact. energy: -1.848
local terms energy: -303.817830
where:
bonds (distance) C4'-P energy: -59.091
bonds (distance) P-C4' energy: -60.887
flat angles C4'-P-C4' energy: -65.016
flat angles P-C4'-P energy: -36.217
tors. eta vs tors. theta energy: -82.607
Dist. restrs. and SS energy: 2.374 (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: 3
=====================================
Write number: 63
Temperature: 0.922222
Total energy: -1060.582366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.582366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.310036 (E_RNA)
where:
Base-Base interactions energy: -753.808
where: short stacking energy: -291.030
Base-Backbone interact. energy: -1.304
local terms energy: -310.198468
where:
bonds (distance) C4'-P energy: -63.650
bonds (distance) P-C4' energy: -63.453
flat angles C4'-P-C4' energy: -62.087
flat angles P-C4'-P energy: -41.441
tors. eta vs tors. theta energy: -79.567
Dist. restrs. and SS energy: 4.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 63
Temperature: 0.983333
Total energy: -1038.253401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.253401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.390081 (E_RNA)
where:
Base-Base interactions energy: -759.565
where: short stacking energy: -299.227
Base-Backbone interact. energy: -2.126
local terms energy: -283.699194
where:
bonds (distance) C4'-P energy: -46.764
bonds (distance) P-C4' energy: -52.845
flat angles C4'-P-C4' energy: -59.474
flat angles P-C4'-P energy: -49.100
tors. eta vs tors. theta energy: -75.517
Dist. restrs. and SS energy: 7.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 63
Temperature: 1.044444
Total energy: -1041.381225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.381225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.231363 (E_RNA)
where:
Base-Base interactions energy: -758.976
where: short stacking energy: -291.756
Base-Backbone interact. energy: 0.171
local terms energy: -283.426272
where:
bonds (distance) C4'-P energy: -39.251
bonds (distance) P-C4' energy: -59.286
flat angles C4'-P-C4' energy: -68.951
flat angles P-C4'-P energy: -44.430
tors. eta vs tors. theta energy: -71.508
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: 6, replica: 4
=====================================
Write number: 63
Temperature: 1.105556
Total energy: -973.585097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.585097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.756127 (E_RNA)
where:
Base-Base interactions energy: -710.864
where: short stacking energy: -269.783
Base-Backbone interact. energy: -0.539
local terms energy: -271.353515
where:
bonds (distance) C4'-P energy: -51.255
bonds (distance) P-C4' energy: -51.072
flat angles C4'-P-C4' energy: -63.192
flat angles P-C4'-P energy: -39.889
tors. eta vs tors. theta energy: -65.945
Dist. restrs. and SS energy: 9.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 63
Temperature: 1.166667
Total energy: -903.540229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.540229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.964929 (E_RNA)
where:
Base-Base interactions energy: -646.390
where: short stacking energy: -253.731
Base-Backbone interact. energy: -0.756
local terms energy: -261.818388
where:
bonds (distance) C4'-P energy: -52.976
bonds (distance) P-C4' energy: -51.085
flat angles C4'-P-C4' energy: -46.857
flat angles P-C4'-P energy: -48.285
tors. eta vs tors. theta energy: -62.615
Dist. restrs. and SS energy: 5.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 63
Temperature: 1.227778
Total energy: -908.562128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.562128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.498450 (E_RNA)
where:
Base-Base interactions energy: -655.116
where: short stacking energy: -246.858
Base-Backbone interact. energy: -3.998
local terms energy: -254.384288
where:
bonds (distance) C4'-P energy: -44.335
bonds (distance) P-C4' energy: -41.565
flat angles C4'-P-C4' energy: -61.845
flat angles P-C4'-P energy: -33.245
tors. eta vs tors. theta energy: -73.395
Dist. restrs. and SS energy: 4.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 63
Temperature: 1.288889
Total energy: -805.590163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.590163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.430383 (E_RNA)
where:
Base-Base interactions energy: -579.514
where: short stacking energy: -217.226
Base-Backbone interact. energy: -0.047
local terms energy: -239.869908
where:
bonds (distance) C4'-P energy: -43.537
bonds (distance) P-C4' energy: -39.971
flat angles C4'-P-C4' energy: -63.190
flat angles P-C4'-P energy: -26.149
tors. eta vs tors. theta energy: -67.023
Dist. restrs. and SS energy: 13.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -783.220379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.220379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.679849 (E_RNA)
where:
Base-Base interactions energy: -574.353
where: short stacking energy: -230.605
Base-Backbone interact. energy: 5.095
local terms energy: -237.421178
where:
bonds (distance) C4'-P energy: -43.808
bonds (distance) P-C4' energy: -49.220
flat angles C4'-P-C4' energy: -52.114
flat angles P-C4'-P energy: -32.201
tors. eta vs tors. theta energy: -60.078
Dist. restrs. and SS energy: 23.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 64
Temperature: 0.800000
Total energy: -1122.749152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.749152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.743484 (E_RNA)
where:
Base-Base interactions energy: -809.102
where: short stacking energy: -308.397
Base-Backbone interact. energy: 1.489
local terms energy: -316.129785
where:
bonds (distance) C4'-P energy: -59.334
bonds (distance) P-C4' energy: -63.114
flat angles C4'-P-C4' energy: -69.889
flat angles P-C4'-P energy: -37.526
tors. eta vs tors. theta energy: -86.266
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: 2, replica: 9
=====================================
Write number: 64
Temperature: 0.861111
Total energy: -1104.699847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.699847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.272094 (E_RNA)
where:
Base-Base interactions energy: -820.941
where: short stacking energy: -312.066
Base-Backbone interact. energy: -1.044
local terms energy: -284.287245
where:
bonds (distance) C4'-P energy: -53.833
bonds (distance) P-C4' energy: -55.909
flat angles C4'-P-C4' energy: -54.308
flat angles P-C4'-P energy: -38.587
tors. eta vs tors. theta energy: -81.650
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 64
Temperature: 0.922222
Total energy: -1072.931606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.931606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.873802 (E_RNA)
where:
Base-Base interactions energy: -788.209
where: short stacking energy: -293.233
Base-Backbone interact. energy: -1.878
local terms energy: -290.786653
where:
bonds (distance) C4'-P energy: -51.612
bonds (distance) P-C4' energy: -60.089
flat angles C4'-P-C4' energy: -63.605
flat angles P-C4'-P energy: -35.411
tors. eta vs tors. theta energy: -80.069
Dist. restrs. and SS energy: 7.942 (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: 3
=====================================
Write number: 64
Temperature: 0.983333
Total energy: -1028.166561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.166561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.754817 (E_RNA)
where:
Base-Base interactions energy: -748.373
where: short stacking energy: -290.325
Base-Backbone interact. energy: -1.011
local terms energy: -284.371151
where:
bonds (distance) C4'-P energy: -53.415
bonds (distance) P-C4' energy: -55.580
flat angles C4'-P-C4' energy: -60.322
flat angles P-C4'-P energy: -43.712
tors. eta vs tors. theta energy: -71.342
Dist. restrs. and SS energy: 5.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 64
Temperature: 1.044444
Total energy: -1000.243294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.243294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.285347 (E_RNA)
where:
Base-Base interactions energy: -719.304
where: short stacking energy: -264.487
Base-Backbone interact. energy: -0.420
local terms energy: -283.560747
where:
bonds (distance) C4'-P energy: -48.447
bonds (distance) P-C4' energy: -56.964
flat angles C4'-P-C4' energy: -66.309
flat angles P-C4'-P energy: -40.068
tors. eta vs tors. theta energy: -71.772
Dist. restrs. and SS energy: 3.042 (S_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: 1.105556
Total energy: -962.994983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.994983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.580179 (E_RNA)
where:
Base-Base interactions energy: -703.258
where: short stacking energy: -264.564
Base-Backbone interact. energy: -0.290
local terms energy: -262.032696
where:
bonds (distance) C4'-P energy: -55.187
bonds (distance) P-C4' energy: -56.127
flat angles C4'-P-C4' energy: -52.001
flat angles P-C4'-P energy: -31.892
tors. eta vs tors. theta energy: -66.825
Dist. restrs. and SS energy: 2.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 64
Temperature: 1.166667
Total energy: -943.588996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.588996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.215142 (E_RNA)
where:
Base-Base interactions energy: -688.082
where: short stacking energy: -271.732
Base-Backbone interact. energy: -2.560
local terms energy: -254.573785
where:
bonds (distance) C4'-P energy: -47.699
bonds (distance) P-C4' energy: -50.032
flat angles C4'-P-C4' energy: -51.931
flat angles P-C4'-P energy: -39.780
tors. eta vs tors. theta energy: -65.131
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: 8
=====================================
Write number: 64
Temperature: 1.227778
Total energy: -894.409714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.409714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.940160 (E_RNA)
where:
Base-Base interactions energy: -641.698
where: short stacking energy: -255.642
Base-Backbone interact. energy: -1.542
local terms energy: -256.699796
where:
bonds (distance) C4'-P energy: -52.679
bonds (distance) P-C4' energy: -39.877
flat angles C4'-P-C4' energy: -57.321
flat angles P-C4'-P energy: -36.657
tors. eta vs tors. theta energy: -70.165
Dist. restrs. and SS energy: 5.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 64
Temperature: 1.288889
Total energy: -816.304059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.304059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.831429 (E_RNA)
where:
Base-Base interactions energy: -571.096
where: short stacking energy: -219.489
Base-Backbone interact. energy: 2.603
local terms energy: -258.339069
where:
bonds (distance) C4'-P energy: -56.171
bonds (distance) P-C4' energy: -55.716
flat angles C4'-P-C4' energy: -63.717
flat angles P-C4'-P energy: -27.431
tors. eta vs tors. theta energy: -55.303
Dist. restrs. and SS energy: 10.527 (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: 5
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -796.902436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.902436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.348964 (E_RNA)
where:
Base-Base interactions energy: -584.002
where: short stacking energy: -224.623
Base-Backbone interact. energy: 0.825
local terms energy: -224.171309
where:
bonds (distance) C4'-P energy: -41.063
bonds (distance) P-C4' energy: -46.774
flat angles C4'-P-C4' energy: -42.262
flat angles P-C4'-P energy: -30.104
tors. eta vs tors. theta energy: -63.968
Dist. restrs. and SS energy: 10.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 65
Temperature: 0.800000
Total energy: -1119.175635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.175635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.378805 (E_RNA)
where:
Base-Base interactions energy: -785.540
where: short stacking energy: -308.538
Base-Backbone interact. energy: -2.612
local terms energy: -331.227262
where:
bonds (distance) C4'-P energy: -63.136
bonds (distance) P-C4' energy: -66.461
flat angles C4'-P-C4' energy: -68.442
flat angles P-C4'-P energy: -44.414
tors. eta vs tors. theta energy: -88.774
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 65
Temperature: 0.861111
Total energy: -1095.422203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.422203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.598588 (E_RNA)
where:
Base-Base interactions energy: -790.957
where: short stacking energy: -305.385
Base-Backbone interact. energy: -2.624
local terms energy: -307.016739
where:
bonds (distance) C4'-P energy: -64.885
bonds (distance) P-C4' energy: -62.310
flat angles C4'-P-C4' energy: -63.443
flat angles P-C4'-P energy: -39.371
tors. eta vs tors. theta energy: -77.007
Dist. restrs. and SS energy: 5.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 65
Temperature: 0.922222
Total energy: -1087.232138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.232138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.327307 (E_RNA)
where:
Base-Base interactions energy: -793.797
where: short stacking energy: -306.450
Base-Backbone interact. energy: -0.406
local terms energy: -294.123762
where:
bonds (distance) C4'-P energy: -46.813
bonds (distance) P-C4' energy: -55.195
flat angles C4'-P-C4' energy: -66.912
flat angles P-C4'-P energy: -43.623
tors. eta vs tors. theta energy: -81.581
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: 4, replica: 10
=====================================
Write number: 65
Temperature: 0.983333
Total energy: -999.036003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.036003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.708628 (E_RNA)
where:
Base-Base interactions energy: -714.230
where: short stacking energy: -274.843
Base-Backbone interact. energy: -0.464
local terms energy: -286.014593
where:
bonds (distance) C4'-P energy: -63.648
bonds (distance) P-C4' energy: -53.359
flat angles C4'-P-C4' energy: -66.741
flat angles P-C4'-P energy: -38.081
tors. eta vs tors. theta energy: -64.186
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: 5, replica: 3
=====================================
Write number: 65
Temperature: 1.044444
Total energy: -1023.948647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.948647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.641937 (E_RNA)
where:
Base-Base interactions energy: -742.991
where: short stacking energy: -284.518
Base-Backbone interact. energy: -0.495
local terms energy: -290.155917
where:
bonds (distance) C4'-P energy: -52.515
bonds (distance) P-C4' energy: -46.188
flat angles C4'-P-C4' energy: -62.210
flat angles P-C4'-P energy: -46.648
tors. eta vs tors. theta energy: -82.594
Dist. restrs. and SS energy: 9.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 65
Temperature: 1.105556
Total energy: -959.987215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.987215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.891639 (E_RNA)
where:
Base-Base interactions energy: -716.003
where: short stacking energy: -265.916
Base-Backbone interact. energy: -1.284
local terms energy: -247.604243
where:
bonds (distance) C4'-P energy: -56.257
bonds (distance) P-C4' energy: -34.142
flat angles C4'-P-C4' energy: -57.358
flat angles P-C4'-P energy: -29.095
tors. eta vs tors. theta energy: -70.752
Dist. restrs. and SS energy: 4.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 65
Temperature: 1.166667
Total energy: -923.416158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.416158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.060739 (E_RNA)
where:
Base-Base interactions energy: -670.474
where: short stacking energy: -244.852
Base-Backbone interact. energy: -2.899
local terms energy: -254.687188
where:
bonds (distance) C4'-P energy: -40.785
bonds (distance) P-C4' energy: -42.695
flat angles C4'-P-C4' energy: -61.634
flat angles P-C4'-P energy: -44.206
tors. eta vs tors. theta energy: -65.367
Dist. restrs. and SS energy: 4.645 (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: 8
=====================================
Write number: 65
Temperature: 1.227778
Total energy: -894.749632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.749632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.114800 (E_RNA)
where:
Base-Base interactions energy: -640.895
where: short stacking energy: -237.997
Base-Backbone interact. energy: -1.599
local terms energy: -259.620694
where:
bonds (distance) C4'-P energy: -53.793
bonds (distance) P-C4' energy: -42.901
flat angles C4'-P-C4' energy: -63.300
flat angles P-C4'-P energy: -35.613
tors. eta vs tors. theta energy: -64.013
Dist. restrs. and SS energy: 7.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 65
Temperature: 1.288889
Total energy: -821.323952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.323952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.194190 (E_RNA)
where:
Base-Base interactions energy: -608.371
where: short stacking energy: -238.933
Base-Backbone interact. energy: 1.222
local terms energy: -225.045161
where:
bonds (distance) C4'-P energy: -48.138
bonds (distance) P-C4' energy: -43.068
flat angles C4'-P-C4' energy: -47.210
flat angles P-C4'-P energy: -24.589
tors. eta vs tors. theta energy: -62.040
Dist. restrs. and SS energy: 10.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -770.053616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.053616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.169145 (E_RNA)
where:
Base-Base interactions energy: -558.649
where: short stacking energy: -226.257
Base-Backbone interact. energy: -2.491
local terms energy: -226.028903
where:
bonds (distance) C4'-P energy: -37.874
bonds (distance) P-C4' energy: -46.269
flat angles C4'-P-C4' energy: -43.925
flat angles P-C4'-P energy: -35.316
tors. eta vs tors. theta energy: -62.646
Dist. restrs. and SS energy: 17.116 (S_DIST_RNA)
chem. 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: 0.800000
Total energy: -1132.604582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.604582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.350483 (E_RNA)
where:
Base-Base interactions energy: -796.719
where: short stacking energy: -313.075
Base-Backbone interact. energy: -1.260
local terms energy: -335.371278
where:
bonds (distance) C4'-P energy: -61.930
bonds (distance) P-C4' energy: -64.628
flat angles C4'-P-C4' energy: -69.879
flat angles P-C4'-P energy: -50.157
tors. eta vs tors. theta energy: -88.776
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: 1
=====================================
Write number: 66
Temperature: 0.861111
Total energy: -1088.581975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.581975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.985148 (E_RNA)
where:
Base-Base interactions energy: -796.150
where: short stacking energy: -304.769
Base-Backbone interact. energy: -0.130
local terms energy: -297.705517
where:
bonds (distance) C4'-P energy: -51.926
bonds (distance) P-C4' energy: -61.587
flat angles C4'-P-C4' energy: -70.500
flat angles P-C4'-P energy: -33.633
tors. eta vs tors. theta energy: -80.060
Dist. restrs. and SS energy: 5.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 66
Temperature: 0.922222
Total energy: -1084.143880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.143880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.467350 (E_RNA)
where:
Base-Base interactions energy: -778.835
where: short stacking energy: -306.525
Base-Backbone interact. energy: 0.394
local terms energy: -307.026092
where:
bonds (distance) C4'-P energy: -62.408
bonds (distance) P-C4' energy: -63.445
flat angles C4'-P-C4' energy: -60.120
flat angles P-C4'-P energy: -36.918
tors. eta vs tors. theta energy: -84.134
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: 10
=====================================
Write number: 66
Temperature: 0.983333
Total energy: -1024.066903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.066903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.069685 (E_RNA)
where:
Base-Base interactions energy: -733.898
where: short stacking energy: -281.837
Base-Backbone interact. energy: 3.609
local terms energy: -294.781128
where:
bonds (distance) C4'-P energy: -44.652
bonds (distance) P-C4' energy: -60.866
flat angles C4'-P-C4' energy: -69.365
flat angles P-C4'-P energy: -48.759
tors. eta vs tors. theta energy: -71.140
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: 5, replica: 3
=====================================
Write number: 66
Temperature: 1.044444
Total energy: -1006.759781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.759781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.109008 (E_RNA)
where:
Base-Base interactions energy: -737.964
where: short stacking energy: -286.128
Base-Backbone interact. energy: 1.510
local terms energy: -280.654804
where:
bonds (distance) C4'-P energy: -47.405
bonds (distance) P-C4' energy: -55.597
flat angles C4'-P-C4' energy: -63.094
flat angles P-C4'-P energy: -40.885
tors. eta vs tors. theta energy: -73.673
Dist. restrs. and SS energy: 10.349 (S_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: 66
Temperature: 1.105556
Total energy: -985.629477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.629477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.974222 (E_RNA)
where:
Base-Base interactions energy: -710.670
where: short stacking energy: -268.320
Base-Backbone interact. energy: -2.929
local terms energy: -279.375158
where:
bonds (distance) C4'-P energy: -62.852
bonds (distance) P-C4' energy: -55.874
flat angles C4'-P-C4' energy: -55.892
flat angles P-C4'-P energy: -34.945
tors. eta vs tors. theta energy: -69.812
Dist. restrs. and SS energy: 7.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 66
Temperature: 1.166667
Total energy: -904.261525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.261525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.173771 (E_RNA)
where:
Base-Base interactions energy: -662.948
where: short stacking energy: -264.699
Base-Backbone interact. energy: 1.160
local terms energy: -245.386296
where:
bonds (distance) C4'-P energy: -53.743
bonds (distance) P-C4' energy: -49.067
flat angles C4'-P-C4' energy: -58.676
flat angles P-C4'-P energy: -25.650
tors. eta vs tors. theta energy: -58.249
Dist. restrs. and SS energy: 2.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 66
Temperature: 1.227778
Total energy: -926.804068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.804068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.321998 (E_RNA)
where:
Base-Base interactions energy: -694.060
where: short stacking energy: -253.846
Base-Backbone interact. energy: 10.137
local terms energy: -244.399216
where:
bonds (distance) C4'-P energy: -39.036
bonds (distance) P-C4' energy: -46.740
flat angles C4'-P-C4' energy: -61.575
flat angles P-C4'-P energy: -24.041
tors. eta vs tors. theta energy: -73.008
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: 9, replica: 6
=====================================
Write number: 66
Temperature: 1.288889
Total energy: -813.345857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.345857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.133330 (E_RNA)
where:
Base-Base interactions energy: -586.487
where: short stacking energy: -221.237
Base-Backbone interact. energy: 2.334
local terms energy: -244.980062
where:
bonds (distance) C4'-P energy: -51.537
bonds (distance) P-C4' energy: -46.365
flat angles C4'-P-C4' energy: -53.787
flat angles P-C4'-P energy: -33.059
tors. eta vs tors. theta energy: -60.231
Dist. restrs. and SS energy: 15.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -763.306336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.306336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.846803 (E_RNA)
where:
Base-Base interactions energy: -546.772
where: short stacking energy: -214.329
Base-Backbone interact. energy: 1.542
local terms energy: -233.616400
where:
bonds (distance) C4'-P energy: -50.302
bonds (distance) P-C4' energy: -46.858
flat angles C4'-P-C4' energy: -52.974
flat angles P-C4'-P energy: -23.780
tors. eta vs tors. theta energy: -59.702
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: 67
Temperature: 0.800000
Total energy: -1123.655379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.655379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.076985 (E_RNA)
where:
Base-Base interactions energy: -793.495
where: short stacking energy: -301.532
Base-Backbone interact. energy: 0.318
local terms energy: -330.899696
where:
bonds (distance) C4'-P energy: -66.411
bonds (distance) P-C4' energy: -62.069
flat angles C4'-P-C4' energy: -70.422
flat angles P-C4'-P energy: -44.134
tors. eta vs tors. theta energy: -87.864
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 67
Temperature: 0.861111
Total energy: -1081.199147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.199147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.075333 (E_RNA)
where:
Base-Base interactions energy: -768.626
where: short stacking energy: -303.279
Base-Backbone interact. energy: 0.724
local terms energy: -314.173588
where:
bonds (distance) C4'-P energy: -56.131
bonds (distance) P-C4' energy: -62.669
flat angles C4'-P-C4' energy: -69.157
flat angles P-C4'-P energy: -41.841
tors. eta vs tors. theta energy: -84.376
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 67
Temperature: 0.922222
Total energy: -1056.988829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.988829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.956955 (E_RNA)
where:
Base-Base interactions energy: -783.594
where: short stacking energy: -306.558
Base-Backbone interact. energy: -0.883
local terms energy: -278.480049
where:
bonds (distance) C4'-P energy: -54.336
bonds (distance) P-C4' energy: -51.148
flat angles C4'-P-C4' energy: -55.500
flat angles P-C4'-P energy: -34.518
tors. eta vs tors. theta energy: -82.978
Dist. restrs. and SS energy: 5.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 67
Temperature: 0.983333
Total energy: -1017.510406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.510406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.931912 (E_RNA)
where:
Base-Base interactions energy: -740.008
where: short stacking energy: -292.131
Base-Backbone interact. energy: -0.431
local terms energy: -281.493161
where:
bonds (distance) C4'-P energy: -56.200
bonds (distance) P-C4' energy: -51.343
flat angles C4'-P-C4' energy: -56.616
flat angles P-C4'-P energy: -38.381
tors. eta vs tors. theta energy: -78.954
Dist. restrs. and SS energy: 4.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 67
Temperature: 1.044444
Total energy: -988.401626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.401626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.467679 (E_RNA)
where:
Base-Base interactions energy: -717.566
where: short stacking energy: -271.629
Base-Backbone interact. energy: -0.576
local terms energy: -272.325213
where:
bonds (distance) C4'-P energy: -57.740
bonds (distance) P-C4' energy: -52.705
flat angles C4'-P-C4' energy: -60.325
flat angles P-C4'-P energy: -41.513
tors. eta vs tors. theta energy: -60.043
Dist. restrs. and SS energy: 2.066 (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: 4
=====================================
Write number: 67
Temperature: 1.105556
Total energy: -969.292756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.292756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.834830 (E_RNA)
where:
Base-Base interactions energy: -699.904
where: short stacking energy: -261.908
Base-Backbone interact. energy: -0.305
local terms energy: -271.625981
where:
bonds (distance) C4'-P energy: -49.148
bonds (distance) P-C4' energy: -55.021
flat angles C4'-P-C4' energy: -58.942
flat angles P-C4'-P energy: -43.674
tors. eta vs tors. theta energy: -64.840
Dist. restrs. and SS energy: 2.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 67
Temperature: 1.166667
Total energy: -939.413024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.413024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.801569 (E_RNA)
where:
Base-Base interactions energy: -690.773
where: short stacking energy: -280.208
Base-Backbone interact. energy: -2.598
local terms energy: -250.431223
where:
bonds (distance) C4'-P energy: -55.692
bonds (distance) P-C4' energy: -40.492
flat angles C4'-P-C4' energy: -56.926
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -73.031
Dist. restrs. and SS energy: 4.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 67
Temperature: 1.227778
Total energy: -922.701649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.701649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.631188 (E_RNA)
where:
Base-Base interactions energy: -657.263
where: short stacking energy: -257.707
Base-Backbone interact. energy: -1.563
local terms energy: -267.805921
where:
bonds (distance) C4'-P energy: -49.564
bonds (distance) P-C4' energy: -49.211
flat angles C4'-P-C4' energy: -59.382
flat angles P-C4'-P energy: -38.855
tors. eta vs tors. theta energy: -70.794
Dist. restrs. and SS energy: 3.930 (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: 6
=====================================
Write number: 67
Temperature: 1.288889
Total energy: -808.029040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.029040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.172301 (E_RNA)
where:
Base-Base interactions energy: -590.079
where: short stacking energy: -229.843
Base-Backbone interact. energy: -1.992
local terms energy: -229.100962
where:
bonds (distance) C4'-P energy: -34.784
bonds (distance) P-C4' energy: -49.127
flat angles C4'-P-C4' energy: -48.257
flat angles P-C4'-P energy: -43.606
tors. eta vs tors. theta energy: -53.327
Dist. restrs. and SS energy: 13.143 (S_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: 67
Temperature: 1.350000
Total energy: -777.266924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.266924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.013163 (E_RNA)
where:
Base-Base interactions energy: -559.700
where: short stacking energy: -213.966
Base-Backbone interact. energy: -1.384
local terms energy: -228.929155
where:
bonds (distance) C4'-P energy: -46.861
bonds (distance) P-C4' energy: -44.255
flat angles C4'-P-C4' energy: -54.833
flat angles P-C4'-P energy: -26.425
tors. eta vs tors. theta energy: -56.555
Dist. restrs. and SS energy: 12.746 (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: 2
=====================================
Write number: 68
Temperature: 0.800000
Total energy: -1139.214177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.214177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.709702 (E_RNA)
where:
Base-Base interactions energy: -819.640
where: short stacking energy: -318.400
Base-Backbone interact. energy: 0.269
local terms energy: -320.338260
where:
bonds (distance) C4'-P energy: -61.218
bonds (distance) P-C4' energy: -61.886
flat angles C4'-P-C4' energy: -67.787
flat angles P-C4'-P energy: -37.438
tors. eta vs tors. theta energy: -92.010
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: 9
=====================================
Write number: 68
Temperature: 0.861111
Total energy: -1102.206751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.206751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.287839 (E_RNA)
where:
Base-Base interactions energy: -790.565
where: short stacking energy: -303.459
Base-Backbone interact. energy: -1.261
local terms energy: -311.462249
where:
bonds (distance) C4'-P energy: -63.883
bonds (distance) P-C4' energy: -65.105
flat angles C4'-P-C4' energy: -66.210
flat angles P-C4'-P energy: -39.324
tors. eta vs tors. theta energy: -76.942
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 68
Temperature: 0.922222
Total energy: -1053.467434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.467434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.950605 (E_RNA)
where:
Base-Base interactions energy: -769.068
where: short stacking energy: -304.305
Base-Backbone interact. energy: -1.044
local terms energy: -287.838071
where:
bonds (distance) C4'-P energy: -53.979
bonds (distance) P-C4' energy: -54.116
flat angles C4'-P-C4' energy: -61.295
flat angles P-C4'-P energy: -41.958
tors. eta vs tors. theta energy: -76.490
Dist. restrs. and SS energy: 4.483 (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: 1
=====================================
Write number: 68
Temperature: 0.983333
Total energy: -1062.894043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.894043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.831175 (E_RNA)
where:
Base-Base interactions energy: -770.901
where: short stacking energy: -293.024
Base-Backbone interact. energy: -3.774
local terms energy: -289.156654
where:
bonds (distance) C4'-P energy: -58.673
bonds (distance) P-C4' energy: -49.988
flat angles C4'-P-C4' energy: -66.284
flat angles P-C4'-P energy: -34.041
tors. eta vs tors. theta energy: -80.171
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 68
Temperature: 1.044444
Total energy: -1013.797965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.797965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.937680 (E_RNA)
where:
Base-Base interactions energy: -742.430
where: short stacking energy: -276.681
Base-Backbone interact. energy: -0.588
local terms energy: -276.919553
where:
bonds (distance) C4'-P energy: -51.416
bonds (distance) P-C4' energy: -51.987
flat angles C4'-P-C4' energy: -62.082
flat angles P-C4'-P energy: -47.346
tors. eta vs tors. theta energy: -64.089
Dist. restrs. and SS energy: 6.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 68
Temperature: 1.105556
Total energy: -986.827059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.827059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.223321 (E_RNA)
where:
Base-Base interactions energy: -689.750
where: short stacking energy: -272.165
Base-Backbone interact. energy: -2.958
local terms energy: -295.514726
where:
bonds (distance) C4'-P energy: -56.075
bonds (distance) P-C4' energy: -61.864
flat angles C4'-P-C4' energy: -59.210
flat angles P-C4'-P energy: -48.491
tors. eta vs tors. theta energy: -69.875
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: 7
=====================================
Write number: 68
Temperature: 1.166667
Total energy: -947.103449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.103449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.398043 (E_RNA)
where:
Base-Base interactions energy: -680.228
where: short stacking energy: -245.377
Base-Backbone interact. energy: -1.654
local terms energy: -266.516137
where:
bonds (distance) C4'-P energy: -45.474
bonds (distance) P-C4' energy: -56.809
flat angles C4'-P-C4' energy: -58.608
flat angles P-C4'-P energy: -37.789
tors. eta vs tors. theta energy: -67.836
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: 8
=====================================
Write number: 68
Temperature: 1.227778
Total energy: -911.789615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.789615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.581255 (E_RNA)
where:
Base-Base interactions energy: -662.087
where: short stacking energy: -257.071
Base-Backbone interact. energy: 3.033
local terms energy: -256.527497
where:
bonds (distance) C4'-P energy: -39.766
bonds (distance) P-C4' energy: -61.987
flat angles C4'-P-C4' energy: -53.359
flat angles P-C4'-P energy: -30.443
tors. eta vs tors. theta energy: -70.972
Dist. restrs. and SS energy: 3.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 68
Temperature: 1.288889
Total energy: -817.261395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.261395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.064847 (E_RNA)
where:
Base-Base interactions energy: -599.480
where: short stacking energy: -223.096
Base-Backbone interact. energy: 2.279
local terms energy: -234.863143
where:
bonds (distance) C4'-P energy: -43.532
bonds (distance) P-C4' energy: -54.063
flat angles C4'-P-C4' energy: -49.149
flat angles P-C4'-P energy: -24.350
tors. eta vs tors. theta energy: -63.769
Dist. restrs. and SS energy: 14.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -758.015490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.015490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.821783 (E_RNA)
where:
Base-Base interactions energy: -560.944
where: short stacking energy: -213.153
Base-Backbone interact. energy: 5.230
local terms energy: -218.107904
where:
bonds (distance) C4'-P energy: -46.369
bonds (distance) P-C4' energy: -42.169
flat angles C4'-P-C4' energy: -43.988
flat angles P-C4'-P energy: -27.687
tors. eta vs tors. theta energy: -57.896
Dist. restrs. and SS energy: 15.806 (S_DIST_RNA)
chem. 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: 0.800000
Total energy: -1135.518866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.518866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.172362 (E_RNA)
where:
Base-Base interactions energy: -830.546
where: short stacking energy: -324.081
Base-Backbone interact. energy: 0.813
local terms energy: -306.439283
where:
bonds (distance) C4'-P energy: -51.939
bonds (distance) P-C4' energy: -58.250
flat angles C4'-P-C4' energy: -67.137
flat angles P-C4'-P energy: -39.726
tors. eta vs tors. theta energy: -89.387
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 69
Temperature: 0.861111
Total energy: -1098.555364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.555364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.939893 (E_RNA)
where:
Base-Base interactions energy: -789.625
where: short stacking energy: -297.526
Base-Backbone interact. energy: 0.414
local terms energy: -309.728521
where:
bonds (distance) C4'-P energy: -55.288
bonds (distance) P-C4' energy: -58.550
flat angles C4'-P-C4' energy: -67.212
flat angles P-C4'-P energy: -40.453
tors. eta vs tors. theta energy: -88.226
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 69
Temperature: 0.922222
Total energy: -1062.727982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.727982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.651473 (E_RNA)
where:
Base-Base interactions energy: -763.641
where: short stacking energy: -310.998
Base-Backbone interact. energy: -1.528
local terms energy: -303.482638
where:
bonds (distance) C4'-P energy: -50.904
bonds (distance) P-C4' energy: -61.029
flat angles C4'-P-C4' energy: -62.361
flat angles P-C4'-P energy: -49.169
tors. eta vs tors. theta energy: -80.020
Dist. restrs. and SS energy: 5.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 69
Temperature: 0.983333
Total energy: -1035.792386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.792386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.619976 (E_RNA)
where:
Base-Base interactions energy: -766.912
where: short stacking energy: -288.100
Base-Backbone interact. energy: -2.299
local terms energy: -270.409106
where:
bonds (distance) C4'-P energy: -53.341
bonds (distance) P-C4' energy: -52.994
flat angles C4'-P-C4' energy: -62.116
flat angles P-C4'-P energy: -33.729
tors. eta vs tors. theta energy: -68.229
Dist. restrs. and SS energy: 3.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 69
Temperature: 1.044444
Total energy: -1013.028395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.028395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.539492 (E_RNA)
where:
Base-Base interactions energy: -733.922
where: short stacking energy: -288.080
Base-Backbone interact. energy: -0.458
local terms energy: -288.159412
where:
bonds (distance) C4'-P energy: -46.690
bonds (distance) P-C4' energy: -55.060
flat angles C4'-P-C4' energy: -63.896
flat angles P-C4'-P energy: -41.733
tors. eta vs tors. theta energy: -80.780
Dist. restrs. and SS energy: 9.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 69
Temperature: 1.105556
Total energy: -967.571732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.571732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.122775 (E_RNA)
where:
Base-Base interactions energy: -704.106
where: short stacking energy: -271.215
Base-Backbone interact. energy: -1.085
local terms energy: -263.932198
where:
bonds (distance) C4'-P energy: -48.761
bonds (distance) P-C4' energy: -52.502
flat angles C4'-P-C4' energy: -57.364
flat angles P-C4'-P energy: -36.108
tors. eta vs tors. theta energy: -69.197
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: 69
Temperature: 1.166667
Total energy: -941.805171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.805171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.570169 (E_RNA)
where:
Base-Base interactions energy: -683.197
where: short stacking energy: -265.978
Base-Backbone interact. energy: -2.185
local terms energy: -260.188460
where:
bonds (distance) C4'-P energy: -47.369
bonds (distance) P-C4' energy: -48.940
flat angles C4'-P-C4' energy: -49.234
flat angles P-C4'-P energy: -44.346
tors. eta vs tors. theta energy: -70.299
Dist. restrs. and SS energy: 3.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 69
Temperature: 1.227778
Total energy: -854.026765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.026765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.952371 (E_RNA)
where:
Base-Base interactions energy: -611.183
where: short stacking energy: -246.397
Base-Backbone interact. energy: -0.907
local terms energy: -254.862754
where:
bonds (distance) C4'-P energy: -59.286
bonds (distance) P-C4' energy: -48.793
flat angles C4'-P-C4' energy: -51.811
flat angles P-C4'-P energy: -28.310
tors. eta vs tors. theta energy: -66.663
Dist. restrs. and SS energy: 12.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 69
Temperature: 1.288889
Total energy: -862.432410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.432410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.623835 (E_RNA)
where:
Base-Base interactions energy: -642.237
where: short stacking energy: -241.644
Base-Backbone interact. energy: -1.460
local terms energy: -225.926179
where:
bonds (distance) C4'-P energy: -37.568
bonds (distance) P-C4' energy: -44.016
flat angles C4'-P-C4' energy: -50.610
flat angles P-C4'-P energy: -37.257
tors. eta vs tors. theta energy: -56.476
Dist. restrs. and SS energy: 7.191 (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: 6
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -727.666567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.666567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.769353 (E_RNA)
where:
Base-Base interactions energy: -539.968
where: short stacking energy: -213.452
Base-Backbone interact. energy: 0.374
local terms energy: -206.175244
where:
bonds (distance) C4'-P energy: -47.897
bonds (distance) P-C4' energy: -42.404
flat angles C4'-P-C4' energy: -50.222
flat angles P-C4'-P energy: -26.805
tors. eta vs tors. theta energy: -38.847
Dist. restrs. and SS energy: 18.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 70
Temperature: 0.800000
Total energy: -1129.535839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.535839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.089922 (E_RNA)
where:
Base-Base interactions energy: -810.620
where: short stacking energy: -308.479
Base-Backbone interact. energy: 1.654
local terms energy: -321.123606
where:
bonds (distance) C4'-P energy: -57.404
bonds (distance) P-C4' energy: -63.701
flat angles C4'-P-C4' energy: -69.039
flat angles P-C4'-P energy: -42.709
tors. eta vs tors. theta energy: -88.271
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: 9
=====================================
Write number: 70
Temperature: 0.861111
Total energy: -1091.515695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.515695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.347230 (E_RNA)
where:
Base-Base interactions energy: -798.148
where: short stacking energy: -302.990
Base-Backbone interact. energy: 0.722
local terms energy: -294.921528
where:
bonds (distance) C4'-P energy: -55.902
bonds (distance) P-C4' energy: -54.274
flat angles C4'-P-C4' energy: -70.030
flat angles P-C4'-P energy: -33.057
tors. eta vs tors. theta energy: -81.658
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 70
Temperature: 0.922222
Total energy: -1060.820601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.820601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.184622 (E_RNA)
where:
Base-Base interactions energy: -764.799
where: short stacking energy: -297.730
Base-Backbone interact. energy: 1.417
local terms energy: -303.802445
where:
bonds (distance) C4'-P energy: -60.696
bonds (distance) P-C4' energy: -51.811
flat angles C4'-P-C4' energy: -65.500
flat angles P-C4'-P energy: -44.401
tors. eta vs tors. theta energy: -81.394
Dist. restrs. and SS energy: 6.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 70
Temperature: 0.983333
Total energy: -1039.866834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.866834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.713225 (E_RNA)
where:
Base-Base interactions energy: -770.843
where: short stacking energy: -287.701
Base-Backbone interact. energy: 1.761
local terms energy: -277.630357
where:
bonds (distance) C4'-P energy: -50.662
bonds (distance) P-C4' energy: -52.135
flat angles C4'-P-C4' energy: -68.274
flat angles P-C4'-P energy: -36.494
tors. eta vs tors. theta energy: -70.066
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: 5, replica: 1
=====================================
Write number: 70
Temperature: 1.044444
Total energy: -1024.434497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.434497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.563772 (E_RNA)
where:
Base-Base interactions energy: -722.418
where: short stacking energy: -259.390
Base-Backbone interact. energy: -2.902
local terms energy: -300.243808
where:
bonds (distance) C4'-P energy: -57.432
bonds (distance) P-C4' energy: -57.735
flat angles C4'-P-C4' energy: -66.567
flat angles P-C4'-P energy: -39.648
tors. eta vs tors. theta energy: -78.863
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 70
Temperature: 1.105556
Total energy: -980.979058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.979058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.200680 (E_RNA)
where:
Base-Base interactions energy: -709.085
where: short stacking energy: -276.144
Base-Backbone interact. energy: -1.375
local terms energy: -275.741156
where:
bonds (distance) C4'-P energy: -49.119
bonds (distance) P-C4' energy: -57.989
flat angles C4'-P-C4' energy: -61.613
flat angles P-C4'-P energy: -35.841
tors. eta vs tors. theta energy: -71.180
Dist. restrs. and SS energy: 5.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 70
Temperature: 1.166667
Total energy: -949.928585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.928585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.699082 (E_RNA)
where:
Base-Base interactions energy: -699.122
where: short stacking energy: -272.332
Base-Backbone interact. energy: -0.994
local terms energy: -251.582940
where:
bonds (distance) C4'-P energy: -52.716
bonds (distance) P-C4' energy: -37.364
flat angles C4'-P-C4' energy: -60.462
flat angles P-C4'-P energy: -27.693
tors. eta vs tors. theta energy: -73.348
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 70
Temperature: 1.227778
Total energy: -826.253929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.253929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.295554 (E_RNA)
where:
Base-Base interactions energy: -584.106
where: short stacking energy: -228.070
Base-Backbone interact. energy: -0.944
local terms energy: -253.245244
where:
bonds (distance) C4'-P energy: -57.208
bonds (distance) P-C4' energy: -48.353
flat angles C4'-P-C4' energy: -47.474
flat angles P-C4'-P energy: -38.089
tors. eta vs tors. theta energy: -62.121
Dist. restrs. and SS energy: 12.042 (S_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: 70
Temperature: 1.288889
Total energy: -858.529634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.529634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.248120 (E_RNA)
where:
Base-Base interactions energy: -610.223
where: short stacking energy: -237.584
Base-Backbone interact. energy: -0.881
local terms energy: -258.144570
where:
bonds (distance) C4'-P energy: -52.553
bonds (distance) P-C4' energy: -47.653
flat angles C4'-P-C4' energy: -54.008
flat angles P-C4'-P energy: -34.507
tors. eta vs tors. theta energy: -69.423
Dist. restrs. and SS energy: 10.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -733.656224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.656224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.522924 (E_RNA)
where:
Base-Base interactions energy: -551.220
where: short stacking energy: -203.947
Base-Backbone interact. energy: -0.453
local terms energy: -199.849987
where:
bonds (distance) C4'-P energy: -40.989
bonds (distance) P-C4' energy: -38.094
flat angles C4'-P-C4' energy: -48.787
flat angles P-C4'-P energy: -22.851
tors. eta vs tors. theta energy: -49.129
Dist. restrs. and SS energy: 17.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 71
Temperature: 0.800000
Total energy: -1130.483703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.483703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.068166 (E_RNA)
where:
Base-Base interactions energy: -805.615
where: short stacking energy: -306.432
Base-Backbone interact. energy: 0.091
local terms energy: -325.543378
where:
bonds (distance) C4'-P energy: -59.270
bonds (distance) P-C4' energy: -66.426
flat angles C4'-P-C4' energy: -69.362
flat angles P-C4'-P energy: -40.291
tors. eta vs tors. theta energy: -90.194
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 71
Temperature: 0.861111
Total energy: -1105.179544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.179544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.528919 (E_RNA)
where:
Base-Base interactions energy: -802.336
where: short stacking energy: -316.389
Base-Backbone interact. energy: 0.569
local terms energy: -303.762021
where:
bonds (distance) C4'-P energy: -57.451
bonds (distance) P-C4' energy: -51.441
flat angles C4'-P-C4' energy: -64.574
flat angles P-C4'-P energy: -36.319
tors. eta vs tors. theta energy: -93.977
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 71
Temperature: 0.922222
Total energy: -1046.040196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.040196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.236834 (E_RNA)
where:
Base-Base interactions energy: -768.002
where: short stacking energy: -295.840
Base-Backbone interact. energy: -4.057
local terms energy: -280.177810
where:
bonds (distance) C4'-P energy: -55.833
bonds (distance) P-C4' energy: -54.429
flat angles C4'-P-C4' energy: -51.650
flat angles P-C4'-P energy: -39.728
tors. eta vs tors. theta energy: -78.537
Dist. restrs. and SS energy: 6.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 71
Temperature: 0.983333
Total energy: -1021.147766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.147766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.240974 (E_RNA)
where:
Base-Base interactions energy: -731.070
where: short stacking energy: -285.877
Base-Backbone interact. energy: 0.362
local terms energy: -292.532824
where:
bonds (distance) C4'-P energy: -56.790
bonds (distance) P-C4' energy: -57.021
flat angles C4'-P-C4' energy: -61.881
flat angles P-C4'-P energy: -35.353
tors. eta vs tors. theta energy: -81.488
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 71
Temperature: 1.044444
Total energy: -999.941361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.941361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.117772 (E_RNA)
where:
Base-Base interactions energy: -730.831
where: short stacking energy: -274.496
Base-Backbone interact. energy: -2.348
local terms energy: -273.938661
where:
bonds (distance) C4'-P energy: -50.547
bonds (distance) P-C4' energy: -49.935
flat angles C4'-P-C4' energy: -62.091
flat angles P-C4'-P energy: -39.695
tors. eta vs tors. theta energy: -71.671
Dist. restrs. and SS energy: 7.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 71
Temperature: 1.105556
Total energy: -990.239471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.239471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.941775 (E_RNA)
where:
Base-Base interactions energy: -714.540
where: short stacking energy: -278.791
Base-Backbone interact. energy: 1.359
local terms energy: -278.760065
where:
bonds (distance) C4'-P energy: -51.684
bonds (distance) P-C4' energy: -52.417
flat angles C4'-P-C4' energy: -68.901
flat angles P-C4'-P energy: -36.740
tors. eta vs tors. theta energy: -69.019
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 71
Temperature: 1.166667
Total energy: -943.147020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.147020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.415480 (E_RNA)
where:
Base-Base interactions energy: -677.710
where: short stacking energy: -272.261
Base-Backbone interact. energy: -2.932
local terms energy: -264.773383
where:
bonds (distance) C4'-P energy: -53.622
bonds (distance) P-C4' energy: -45.723
flat angles C4'-P-C4' energy: -58.673
flat angles P-C4'-P energy: -40.141
tors. eta vs tors. theta energy: -66.614
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: 8
=====================================
Write number: 71
Temperature: 1.227778
Total energy: -896.056204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.056204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.204547 (E_RNA)
where:
Base-Base interactions energy: -650.580
where: short stacking energy: -256.142
Base-Backbone interact. energy: 0.462
local terms energy: -254.086810
where:
bonds (distance) C4'-P energy: -38.033
bonds (distance) P-C4' energy: -56.764
flat angles C4'-P-C4' energy: -59.113
flat angles P-C4'-P energy: -28.931
tors. eta vs tors. theta energy: -71.246
Dist. restrs. and SS energy: 8.148 (S_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: 71
Temperature: 1.288889
Total energy: -810.113270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.113270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.878002 (E_RNA)
where:
Base-Base interactions energy: -587.433
where: short stacking energy: -223.513
Base-Backbone interact. energy: 1.495
local terms energy: -245.940863
where:
bonds (distance) C4'-P energy: -44.380
bonds (distance) P-C4' energy: -51.356
flat angles C4'-P-C4' energy: -56.328
flat angles P-C4'-P energy: -34.359
tors. eta vs tors. theta energy: -59.519
Dist. restrs. and SS energy: 21.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -748.267773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.267773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.933472 (E_RNA)
where:
Base-Base interactions energy: -536.621
where: short stacking energy: -208.268
Base-Backbone interact. energy: -0.492
local terms energy: -220.820472
where:
bonds (distance) C4'-P energy: -40.081
bonds (distance) P-C4' energy: -51.054
flat angles C4'-P-C4' energy: -50.121
flat angles P-C4'-P energy: -25.814
tors. eta vs tors. theta energy: -53.750
Dist. restrs. and SS energy: 9.666 (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: 72
Temperature: 0.800000
Total energy: -1137.336575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.336575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.566820 (E_RNA)
where:
Base-Base interactions energy: -801.121
where: short stacking energy: -311.093
Base-Backbone interact. energy: -0.888
local terms energy: -335.558084
where:
bonds (distance) C4'-P energy: -55.335
bonds (distance) P-C4' energy: -72.649
flat angles C4'-P-C4' energy: -77.634
flat angles P-C4'-P energy: -40.353
tors. eta vs tors. theta energy: -89.587
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 72
Temperature: 0.861111
Total energy: -1101.243693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.243693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.009192 (E_RNA)
where:
Base-Base interactions energy: -801.157
where: short stacking energy: -305.179
Base-Backbone interact. energy: -0.823
local terms energy: -300.029028
where:
bonds (distance) C4'-P energy: -57.342
bonds (distance) P-C4' energy: -56.454
flat angles C4'-P-C4' energy: -66.966
flat angles P-C4'-P energy: -39.084
tors. eta vs tors. theta energy: -80.183
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: 3
=====================================
Write number: 72
Temperature: 0.922222
Total energy: -1053.918882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.918882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.441117 (E_RNA)
where:
Base-Base interactions energy: -764.039
where: short stacking energy: -284.964
Base-Backbone interact. energy: -1.713
local terms energy: -293.689174
where:
bonds (distance) C4'-P energy: -58.906
bonds (distance) P-C4' energy: -60.245
flat angles C4'-P-C4' energy: -58.562
flat angles P-C4'-P energy: -39.608
tors. eta vs tors. theta energy: -76.368
Dist. restrs. and SS energy: 5.522 (S_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: 72
Temperature: 0.983333
Total energy: -1040.482528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.482528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.804669 (E_RNA)
where:
Base-Base interactions energy: -743.421
where: short stacking energy: -288.367
Base-Backbone interact. energy: 3.937
local terms energy: -303.320691
where:
bonds (distance) C4'-P energy: -60.194
bonds (distance) P-C4' energy: -64.827
flat angles C4'-P-C4' energy: -60.383
flat angles P-C4'-P energy: -45.631
tors. eta vs tors. theta energy: -72.286
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 72
Temperature: 1.044444
Total energy: -997.699819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.699819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.405154 (E_RNA)
where:
Base-Base interactions energy: -734.186
where: short stacking energy: -287.629
Base-Backbone interact. energy: 1.466
local terms energy: -268.685136
where:
bonds (distance) C4'-P energy: -48.074
bonds (distance) P-C4' energy: -60.431
flat angles C4'-P-C4' energy: -58.332
flat angles P-C4'-P energy: -36.186
tors. eta vs tors. theta energy: -65.662
Dist. restrs. and SS energy: 3.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 72
Temperature: 1.105556
Total energy: -988.984733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.984733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.905232 (E_RNA)
where:
Base-Base interactions energy: -719.175
where: short stacking energy: -271.293
Base-Backbone interact. energy: -1.515
local terms energy: -269.215825
where:
bonds (distance) C4'-P energy: -48.789
bonds (distance) P-C4' energy: -50.106
flat angles C4'-P-C4' energy: -62.634
flat angles P-C4'-P energy: -43.757
tors. eta vs tors. theta energy: -63.930
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 72
Temperature: 1.166667
Total energy: -951.976756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.976756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.074733 (E_RNA)
where:
Base-Base interactions energy: -680.934
where: short stacking energy: -252.161
Base-Backbone interact. energy: -2.881
local terms energy: -269.260135
where:
bonds (distance) C4'-P energy: -47.708
bonds (distance) P-C4' energy: -52.031
flat angles C4'-P-C4' energy: -55.425
flat angles P-C4'-P energy: -40.987
tors. eta vs tors. theta energy: -73.109
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 72
Temperature: 1.227778
Total energy: -857.821385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.821385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.369119 (E_RNA)
where:
Base-Base interactions energy: -608.614
where: short stacking energy: -242.940
Base-Backbone interact. energy: 0.867
local terms energy: -256.622740
where:
bonds (distance) C4'-P energy: -56.476
bonds (distance) P-C4' energy: -47.269
flat angles C4'-P-C4' energy: -47.614
flat angles P-C4'-P energy: -40.047
tors. eta vs tors. theta energy: -65.216
Dist. restrs. and SS energy: 6.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 72
Temperature: 1.288889
Total energy: -797.538634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.538634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.398046 (E_RNA)
where:
Base-Base interactions energy: -550.323
where: short stacking energy: -226.792
Base-Backbone interact. energy: -0.503
local terms energy: -265.571464
where:
bonds (distance) C4'-P energy: -51.286
bonds (distance) P-C4' energy: -58.053
flat angles C4'-P-C4' energy: -55.855
flat angles P-C4'-P energy: -40.362
tors. eta vs tors. theta energy: -60.016
Dist. restrs. and SS energy: 18.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -730.915997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.915997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.170482 (E_RNA)
where:
Base-Base interactions energy: -521.229
where: short stacking energy: -195.216
Base-Backbone interact. energy: -2.406
local terms energy: -223.535173
where:
bonds (distance) C4'-P energy: -49.193
bonds (distance) P-C4' energy: -50.289
flat angles C4'-P-C4' energy: -46.681
flat angles P-C4'-P energy: -39.757
tors. eta vs tors. theta energy: -37.615
Dist. restrs. and SS energy: 16.254 (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: 73
Temperature: 0.800000
Total energy: -1138.497151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.497151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.863672 (E_RNA)
where:
Base-Base interactions energy: -832.372
where: short stacking energy: -319.079
Base-Backbone interact. energy: -0.398
local terms energy: -306.093703
where:
bonds (distance) C4'-P energy: -56.704
bonds (distance) P-C4' energy: -56.243
flat angles C4'-P-C4' energy: -67.228
flat angles P-C4'-P energy: -36.919
tors. eta vs tors. theta energy: -89.000
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: 9
=====================================
Write number: 73
Temperature: 0.861111
Total energy: -1109.024411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.024411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.503272 (E_RNA)
where:
Base-Base interactions energy: -803.689
where: short stacking energy: -313.040
Base-Backbone interact. energy: -3.013
local terms energy: -302.801962
where:
bonds (distance) C4'-P energy: -50.183
bonds (distance) P-C4' energy: -63.626
flat angles C4'-P-C4' energy: -65.163
flat angles P-C4'-P energy: -39.863
tors. eta vs tors. theta energy: -83.967
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: 73
Temperature: 0.922222
Total energy: -1069.775819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.775819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.009151 (E_RNA)
where:
Base-Base interactions energy: -782.117
where: short stacking energy: -318.178
Base-Backbone interact. energy: 0.045
local terms energy: -296.937418
where:
bonds (distance) C4'-P energy: -51.526
bonds (distance) P-C4' energy: -54.844
flat angles C4'-P-C4' energy: -61.522
flat angles P-C4'-P energy: -47.128
tors. eta vs tors. theta energy: -81.917
Dist. restrs. and SS energy: 9.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 73
Temperature: 0.983333
Total energy: -1035.857761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.857761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.265338 (E_RNA)
where:
Base-Base interactions energy: -750.570
where: short stacking energy: -282.851
Base-Backbone interact. energy: 3.831
local terms energy: -289.526090
where:
bonds (distance) C4'-P energy: -58.323
bonds (distance) P-C4' energy: -50.666
flat angles C4'-P-C4' energy: -58.356
flat angles P-C4'-P energy: -43.912
tors. eta vs tors. theta energy: -78.270
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 73
Temperature: 1.044444
Total energy: -982.505675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.505675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.729886 (E_RNA)
where:
Base-Base interactions energy: -721.700
where: short stacking energy: -272.119
Base-Backbone interact. energy: 3.989
local terms energy: -274.018218
where:
bonds (distance) C4'-P energy: -45.148
bonds (distance) P-C4' energy: -61.609
flat angles C4'-P-C4' energy: -63.155
flat angles P-C4'-P energy: -37.128
tors. eta vs tors. theta energy: -66.977
Dist. restrs. and SS energy: 9.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 73
Temperature: 1.105556
Total energy: -969.832894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.832894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.956921 (E_RNA)
where:
Base-Base interactions energy: -706.341
where: short stacking energy: -267.189
Base-Backbone interact. energy: -1.791
local terms energy: -265.825404
where:
bonds (distance) C4'-P energy: -50.571
bonds (distance) P-C4' energy: -56.880
flat angles C4'-P-C4' energy: -55.791
flat angles P-C4'-P energy: -39.475
tors. eta vs tors. theta energy: -63.108
Dist. restrs. and SS energy: 4.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 73
Temperature: 1.166667
Total energy: -944.712890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.712890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.033868 (E_RNA)
where:
Base-Base interactions energy: -686.881
where: short stacking energy: -246.300
Base-Backbone interact. energy: 1.528
local terms energy: -267.680782
where:
bonds (distance) C4'-P energy: -39.886
bonds (distance) P-C4' energy: -58.988
flat angles C4'-P-C4' energy: -64.023
flat angles P-C4'-P energy: -33.657
tors. eta vs tors. theta energy: -71.128
Dist. restrs. and SS energy: 8.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 73
Temperature: 1.227778
Total energy: -893.349658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.349658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.273916 (E_RNA)
where:
Base-Base interactions energy: -651.961
where: short stacking energy: -254.452
Base-Backbone interact. energy: 6.799
local terms energy: -253.111189
where:
bonds (distance) C4'-P energy: -56.013
bonds (distance) P-C4' energy: -42.997
flat angles C4'-P-C4' energy: -55.050
flat angles P-C4'-P energy: -33.521
tors. eta vs tors. theta energy: -65.531
Dist. restrs. and SS energy: 4.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 73
Temperature: 1.288889
Total energy: -846.810390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.810390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.279244 (E_RNA)
where:
Base-Base interactions energy: -625.636
where: short stacking energy: -241.258
Base-Backbone interact. energy: 4.398
local terms energy: -238.041213
where:
bonds (distance) C4'-P energy: -41.065
bonds (distance) P-C4' energy: -50.187
flat angles C4'-P-C4' energy: -50.005
flat angles P-C4'-P energy: -29.438
tors. eta vs tors. theta energy: -67.347
Dist. restrs. and SS energy: 12.469 (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: 6
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -733.153656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.153656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.934583 (E_RNA)
where:
Base-Base interactions energy: -525.412
where: short stacking energy: -191.804
Base-Backbone interact. energy: -0.646
local terms energy: -219.876409
where:
bonds (distance) C4'-P energy: -41.431
bonds (distance) P-C4' energy: -40.603
flat angles C4'-P-C4' energy: -57.498
flat angles P-C4'-P energy: -29.705
tors. eta vs tors. theta energy: -50.639
Dist. restrs. and SS energy: 12.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 74
Temperature: 0.800000
Total energy: -1150.349010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.349010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.955127 (E_RNA)
where:
Base-Base interactions energy: -810.364
where: short stacking energy: -310.781
Base-Backbone interact. energy: 0.721
local terms energy: -341.311300
where:
bonds (distance) C4'-P energy: -67.095
bonds (distance) P-C4' energy: -67.795
flat angles C4'-P-C4' energy: -73.421
flat angles P-C4'-P energy: -42.856
tors. eta vs tors. theta energy: -90.144
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 74
Temperature: 0.861111
Total energy: -1096.563409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.563409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.788128 (E_RNA)
where:
Base-Base interactions energy: -798.402
where: short stacking energy: -302.658
Base-Backbone interact. energy: -2.315
local terms energy: -296.070658
where:
bonds (distance) C4'-P energy: -57.724
bonds (distance) P-C4' energy: -53.188
flat angles C4'-P-C4' energy: -66.967
flat angles P-C4'-P energy: -33.669
tors. eta vs tors. theta energy: -84.523
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 74
Temperature: 0.922222
Total energy: -1079.434030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.434030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.795396 (E_RNA)
where:
Base-Base interactions energy: -776.486
where: short stacking energy: -292.101
Base-Backbone interact. energy: -1.991
local terms energy: -301.319065
where:
bonds (distance) C4'-P energy: -65.829
bonds (distance) P-C4' energy: -55.629
flat angles C4'-P-C4' energy: -57.631
flat angles P-C4'-P energy: -46.063
tors. eta vs tors. theta energy: -76.167
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 74
Temperature: 0.983333
Total energy: -1057.742287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.742287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.268846 (E_RNA)
where:
Base-Base interactions energy: -777.797
where: short stacking energy: -296.635
Base-Backbone interact. energy: 0.751
local terms energy: -281.222651
where:
bonds (distance) C4'-P energy: -49.613
bonds (distance) P-C4' energy: -46.991
flat angles C4'-P-C4' energy: -59.539
flat angles P-C4'-P energy: -44.590
tors. eta vs tors. theta energy: -80.490
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: 5, replica: 4
=====================================
Write number: 74
Temperature: 1.044444
Total energy: -981.912788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.912788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.499734 (E_RNA)
where:
Base-Base interactions energy: -709.074
where: short stacking energy: -273.461
Base-Backbone interact. energy: -3.164
local terms energy: -281.262201
where:
bonds (distance) C4'-P energy: -42.980
bonds (distance) P-C4' energy: -64.919
flat angles C4'-P-C4' energy: -67.355
flat angles P-C4'-P energy: -37.358
tors. eta vs tors. theta energy: -68.650
Dist. restrs. and SS energy: 11.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 74
Temperature: 1.105556
Total energy: -982.492347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.492347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.257236 (E_RNA)
where:
Base-Base interactions energy: -695.562
where: short stacking energy: -272.240
Base-Backbone interact. energy: 1.768
local terms energy: -291.462709
where:
bonds (distance) C4'-P energy: -57.868
bonds (distance) P-C4' energy: -59.258
flat angles C4'-P-C4' energy: -67.539
flat angles P-C4'-P energy: -38.457
tors. eta vs tors. theta energy: -68.341
Dist. restrs. and SS energy: 2.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 74
Temperature: 1.166667
Total energy: -884.610794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.610794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.641213 (E_RNA)
where:
Base-Base interactions energy: -641.896
where: short stacking energy: -246.517
Base-Backbone interact. energy: -0.397
local terms energy: -246.348351
where:
bonds (distance) C4'-P energy: -49.245
bonds (distance) P-C4' energy: -47.068
flat angles C4'-P-C4' energy: -51.233
flat angles P-C4'-P energy: -36.717
tors. eta vs tors. theta energy: -62.085
Dist. restrs. and SS energy: 4.030 (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: 7
=====================================
Write number: 74
Temperature: 1.227778
Total energy: -906.120796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.120796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.151354 (E_RNA)
where:
Base-Base interactions energy: -650.901
where: short stacking energy: -255.245
Base-Backbone interact. energy: 3.595
local terms energy: -262.845295
where:
bonds (distance) C4'-P energy: -48.305
bonds (distance) P-C4' energy: -51.414
flat angles C4'-P-C4' energy: -53.238
flat angles P-C4'-P energy: -44.567
tors. eta vs tors. theta energy: -65.322
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: 9, replica: 5
=====================================
Write number: 74
Temperature: 1.288889
Total energy: -865.266554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.266554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.346216 (E_RNA)
where:
Base-Base interactions energy: -637.023
where: short stacking energy: -227.796
Base-Backbone interact. energy: 4.261
local terms energy: -235.584799
where:
bonds (distance) C4'-P energy: -45.792
bonds (distance) P-C4' energy: -43.445
flat angles C4'-P-C4' energy: -46.293
flat angles P-C4'-P energy: -36.549
tors. eta vs tors. theta energy: -63.506
Dist. restrs. and SS energy: 3.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -756.413796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.413796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.613815 (E_RNA)
where:
Base-Base interactions energy: -546.554
where: short stacking energy: -203.751
Base-Backbone interact. energy: 2.192
local terms energy: -235.252684
where:
bonds (distance) C4'-P energy: -45.931
bonds (distance) P-C4' energy: -58.730
flat angles C4'-P-C4' energy: -56.110
flat angles P-C4'-P energy: -39.163
tors. eta vs tors. theta energy: -35.318
Dist. restrs. and SS energy: 23.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 75
Temperature: 0.800000
Total energy: -1136.302083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.302083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.003361 (E_RNA)
where:
Base-Base interactions energy: -816.393
where: short stacking energy: -316.483
Base-Backbone interact. energy: -1.108
local terms energy: -319.502197
where:
bonds (distance) C4'-P energy: -54.818
bonds (distance) P-C4' energy: -65.491
flat angles C4'-P-C4' energy: -72.532
flat angles P-C4'-P energy: -36.702
tors. eta vs tors. theta energy: -89.959
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: 9
=====================================
Write number: 75
Temperature: 0.861111
Total energy: -1094.570715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.570715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.154632 (E_RNA)
where:
Base-Base interactions energy: -791.001
where: short stacking energy: -304.885
Base-Backbone interact. energy: -2.933
local terms energy: -301.220937
where:
bonds (distance) C4'-P energy: -51.823
bonds (distance) P-C4' energy: -64.441
flat angles C4'-P-C4' energy: -67.880
flat angles P-C4'-P energy: -34.619
tors. eta vs tors. theta energy: -82.457
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 75
Temperature: 0.922222
Total energy: -1078.551741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.551741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.572826 (E_RNA)
where:
Base-Base interactions energy: -799.070
where: short stacking energy: -305.179
Base-Backbone interact. energy: 0.503
local terms energy: -282.005453
where:
bonds (distance) C4'-P energy: -54.647
bonds (distance) P-C4' energy: -55.061
flat angles C4'-P-C4' energy: -64.892
flat angles P-C4'-P energy: -32.808
tors. eta vs tors. theta energy: -74.597
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 75
Temperature: 0.983333
Total energy: -1049.978783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.978783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.267814 (E_RNA)
where:
Base-Base interactions energy: -743.149
where: short stacking energy: -277.273
Base-Backbone interact. energy: -0.465
local terms energy: -307.654753
where:
bonds (distance) C4'-P energy: -55.600
bonds (distance) P-C4' energy: -56.737
flat angles C4'-P-C4' energy: -68.711
flat angles P-C4'-P energy: -48.339
tors. eta vs tors. theta energy: -78.268
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 75
Temperature: 1.044444
Total energy: -986.284243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.284243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.545837 (E_RNA)
where:
Base-Base interactions energy: -726.979
where: short stacking energy: -280.893
Base-Backbone interact. energy: 0.975
local terms energy: -269.541423
where:
bonds (distance) C4'-P energy: -47.180
bonds (distance) P-C4' energy: -53.933
flat angles C4'-P-C4' energy: -64.129
flat angles P-C4'-P energy: -39.436
tors. eta vs tors. theta energy: -64.863
Dist. restrs. and SS energy: 9.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 75
Temperature: 1.105556
Total energy: -982.727579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.727579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.893873 (E_RNA)
where:
Base-Base interactions energy: -705.774
where: short stacking energy: -266.727
Base-Backbone interact. energy: 0.415
local terms energy: -278.534133
where:
bonds (distance) C4'-P energy: -47.289
bonds (distance) P-C4' energy: -52.871
flat angles C4'-P-C4' energy: -60.006
flat angles P-C4'-P energy: -48.226
tors. eta vs tors. theta energy: -70.142
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: 8
=====================================
Write number: 75
Temperature: 1.166667
Total energy: -923.387757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.387757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.718187 (E_RNA)
where:
Base-Base interactions energy: -683.015
where: short stacking energy: -265.703
Base-Backbone interact. energy: 3.842
local terms energy: -246.544833
where:
bonds (distance) C4'-P energy: -37.988
bonds (distance) P-C4' energy: -52.540
flat angles C4'-P-C4' energy: -49.967
flat angles P-C4'-P energy: -32.884
tors. eta vs tors. theta energy: -73.166
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 75
Temperature: 1.227778
Total energy: -922.351940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.351940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.450231 (E_RNA)
where:
Base-Base interactions energy: -679.379
where: short stacking energy: -254.010
Base-Backbone interact. energy: 0.650
local terms energy: -246.721515
where:
bonds (distance) C4'-P energy: -49.445
bonds (distance) P-C4' energy: -43.193
flat angles C4'-P-C4' energy: -56.700
flat angles P-C4'-P energy: -33.025
tors. eta vs tors. theta energy: -64.359
Dist. restrs. and SS energy: 3.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 75
Temperature: 1.288889
Total energy: -905.609123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.609123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.625232 (E_RNA)
where:
Base-Base interactions energy: -656.072
where: short stacking energy: -250.135
Base-Backbone interact. energy: 0.682
local terms energy: -251.234509
where:
bonds (distance) C4'-P energy: -49.163
bonds (distance) P-C4' energy: -52.228
flat angles C4'-P-C4' energy: -56.656
flat angles P-C4'-P energy: -33.444
tors. eta vs tors. theta energy: -59.743
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -730.280449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.280449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.008083 (E_RNA)
where:
Base-Base interactions energy: -531.879
where: short stacking energy: -209.850
Base-Backbone interact. energy: -0.596
local terms energy: -219.533578
where:
bonds (distance) C4'-P energy: -37.201
bonds (distance) P-C4' energy: -62.893
flat angles C4'-P-C4' energy: -54.557
flat angles P-C4'-P energy: -13.977
tors. eta vs tors. theta energy: -50.905
Dist. restrs. and SS energy: 21.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 76
Temperature: 0.800000
Total energy: -1140.658613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.658613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.663326 (E_RNA)
where:
Base-Base interactions energy: -817.596
where: short stacking energy: -315.896
Base-Backbone interact. energy: -1.495
local terms energy: -322.571909
where:
bonds (distance) C4'-P energy: -66.074
bonds (distance) P-C4' energy: -61.447
flat angles C4'-P-C4' energy: -64.716
flat angles P-C4'-P energy: -42.367
tors. eta vs tors. theta energy: -87.968
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: 2, replica: 9
=====================================
Write number: 76
Temperature: 0.861111
Total energy: -1094.038009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.038009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.193013 (E_RNA)
where:
Base-Base interactions energy: -783.490
where: short stacking energy: -299.914
Base-Backbone interact. energy: -1.680
local terms energy: -310.022431
where:
bonds (distance) C4'-P energy: -61.729
bonds (distance) P-C4' energy: -57.688
flat angles C4'-P-C4' energy: -69.095
flat angles P-C4'-P energy: -43.841
tors. eta vs tors. theta energy: -77.669
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: 3, replica: 1
=====================================
Write number: 76
Temperature: 0.922222
Total energy: -1072.578387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.578387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.574894 (E_RNA)
where:
Base-Base interactions energy: -771.459
where: short stacking energy: -311.522
Base-Backbone interact. energy: -0.444
local terms energy: -303.671994
where:
bonds (distance) C4'-P energy: -61.456
bonds (distance) P-C4' energy: -58.354
flat angles C4'-P-C4' energy: -67.560
flat angles P-C4'-P energy: -34.305
tors. eta vs tors. theta energy: -81.996
Dist. restrs. and SS energy: 2.997 (S_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: 0.983333
Total energy: -1058.706084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.706084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.775099 (E_RNA)
where:
Base-Base interactions energy: -755.630
where: short stacking energy: -289.719
Base-Backbone interact. energy: -2.459
local terms energy: -301.686154
where:
bonds (distance) C4'-P energy: -50.227
bonds (distance) P-C4' energy: -65.127
flat angles C4'-P-C4' energy: -65.603
flat angles P-C4'-P energy: -42.786
tors. eta vs tors. theta energy: -77.944
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 76
Temperature: 1.044444
Total energy: -1002.644563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.644563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.177717 (E_RNA)
where:
Base-Base interactions energy: -731.585
where: short stacking energy: -269.629
Base-Backbone interact. energy: -0.305
local terms energy: -278.287057
where:
bonds (distance) C4'-P energy: -59.153
bonds (distance) P-C4' energy: -53.370
flat angles C4'-P-C4' energy: -60.701
flat angles P-C4'-P energy: -39.623
tors. eta vs tors. theta energy: -65.440
Dist. restrs. and SS energy: 7.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 76
Temperature: 1.105556
Total energy: -986.188643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.188643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.413536 (E_RNA)
where:
Base-Base interactions energy: -727.787
where: short stacking energy: -287.775
Base-Backbone interact. energy: -0.129
local terms energy: -259.497547
where:
bonds (distance) C4'-P energy: -36.432
bonds (distance) P-C4' energy: -61.445
flat angles C4'-P-C4' energy: -62.375
flat angles P-C4'-P energy: -29.583
tors. eta vs tors. theta energy: -69.662
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: 7
=====================================
Write number: 76
Temperature: 1.166667
Total energy: -941.492284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.492284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.417141 (E_RNA)
where:
Base-Base interactions energy: -671.449
where: short stacking energy: -260.519
Base-Backbone interact. energy: -1.589
local terms energy: -271.379743
where:
bonds (distance) C4'-P energy: -45.677
bonds (distance) P-C4' energy: -52.893
flat angles C4'-P-C4' energy: -54.243
flat angles P-C4'-P energy: -50.635
tors. eta vs tors. theta energy: -67.931
Dist. restrs. and SS energy: 2.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 76
Temperature: 1.227778
Total energy: -906.995597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.995597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.435009 (E_RNA)
where:
Base-Base interactions energy: -650.258
where: short stacking energy: -249.422
Base-Backbone interact. energy: -3.420
local terms energy: -256.756688
where:
bonds (distance) C4'-P energy: -49.265
bonds (distance) P-C4' energy: -57.124
flat angles C4'-P-C4' energy: -50.488
flat angles P-C4'-P energy: -35.492
tors. eta vs tors. theta energy: -64.388
Dist. restrs. and SS energy: 3.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 76
Temperature: 1.288889
Total energy: -895.337500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.337500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.827887 (E_RNA)
where:
Base-Base interactions energy: -645.095
where: short stacking energy: -245.126
Base-Backbone interact. energy: 0.000
local terms energy: -252.733091
where:
bonds (distance) C4'-P energy: -47.155
bonds (distance) P-C4' energy: -50.005
flat angles C4'-P-C4' energy: -53.427
flat angles P-C4'-P energy: -33.209
tors. eta vs tors. theta energy: -68.937
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: 6
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -780.103294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.103294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.436772 (E_RNA)
where:
Base-Base interactions energy: -574.849
where: short stacking energy: -210.151
Base-Backbone interact. energy: -0.244
local terms energy: -231.343884
where:
bonds (distance) C4'-P energy: -47.216
bonds (distance) P-C4' energy: -47.298
flat angles C4'-P-C4' energy: -52.084
flat angles P-C4'-P energy: -25.516
tors. eta vs tors. theta energy: -59.231
Dist. restrs. and SS energy: 26.333 (S_DIST_RNA)
chem. 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: 0.800000
Total energy: -1137.728673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.728673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.979653 (E_RNA)
where:
Base-Base interactions energy: -817.650
where: short stacking energy: -301.192
Base-Backbone interact. energy: -0.555
local terms energy: -319.774765
where:
bonds (distance) C4'-P energy: -63.078
bonds (distance) P-C4' energy: -60.924
flat angles C4'-P-C4' energy: -69.910
flat angles P-C4'-P energy: -39.782
tors. eta vs tors. theta energy: -86.080
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: 9
=====================================
Write number: 77
Temperature: 0.861111
Total energy: -1119.185779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.185779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.420792 (E_RNA)
where:
Base-Base interactions energy: -798.288
where: short stacking energy: -317.101
Base-Backbone interact. energy: -0.221
local terms energy: -320.911539
where:
bonds (distance) C4'-P energy: -60.708
bonds (distance) P-C4' energy: -58.514
flat angles C4'-P-C4' energy: -67.905
flat angles P-C4'-P energy: -42.609
tors. eta vs tors. theta energy: -91.176
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 77
Temperature: 0.922222
Total energy: -1060.501024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.501024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.030986 (E_RNA)
where:
Base-Base interactions energy: -759.889
where: short stacking energy: -302.748
Base-Backbone interact. energy: -1.893
local terms energy: -305.248639
where:
bonds (distance) C4'-P energy: -52.257
bonds (distance) P-C4' energy: -57.975
flat angles C4'-P-C4' energy: -62.950
flat angles P-C4'-P energy: -44.111
tors. eta vs tors. theta energy: -87.955
Dist. restrs. and SS energy: 6.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 77
Temperature: 0.983333
Total energy: -1023.774107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.774107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.990125 (E_RNA)
where:
Base-Base interactions energy: -739.109
where: short stacking energy: -284.852
Base-Backbone interact. energy: -0.892
local terms energy: -285.988991
where:
bonds (distance) C4'-P energy: -57.314
bonds (distance) P-C4' energy: -60.898
flat angles C4'-P-C4' energy: -56.917
flat angles P-C4'-P energy: -32.686
tors. eta vs tors. theta energy: -78.173
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: 5, replica: 4
=====================================
Write number: 77
Temperature: 1.044444
Total energy: -1004.190440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.190440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.982469 (E_RNA)
where:
Base-Base interactions energy: -731.064
where: short stacking energy: -273.219
Base-Backbone interact. energy: 2.420
local terms energy: -284.338096
where:
bonds (distance) C4'-P energy: -56.473
bonds (distance) P-C4' energy: -58.709
flat angles C4'-P-C4' energy: -59.090
flat angles P-C4'-P energy: -42.842
tors. eta vs tors. theta energy: -67.224
Dist. restrs. and SS energy: 8.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 77
Temperature: 1.105556
Total energy: -974.064887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.064887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.802069 (E_RNA)
where:
Base-Base interactions energy: -707.536
where: short stacking energy: -264.335
Base-Backbone interact. energy: 0.223
local terms energy: -269.489127
where:
bonds (distance) C4'-P energy: -43.751
bonds (distance) P-C4' energy: -53.213
flat angles C4'-P-C4' energy: -69.723
flat angles P-C4'-P energy: -36.091
tors. eta vs tors. theta energy: -66.710
Dist. restrs. and SS energy: 2.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 77
Temperature: 1.166667
Total energy: -953.123467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.123467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.873022 (E_RNA)
where:
Base-Base interactions energy: -673.783
where: short stacking energy: -250.679
Base-Backbone interact. energy: -2.925
local terms energy: -277.165024
where:
bonds (distance) C4'-P energy: -55.084
bonds (distance) P-C4' energy: -45.459
flat angles C4'-P-C4' energy: -63.226
flat angles P-C4'-P energy: -41.408
tors. eta vs tors. theta energy: -71.988
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: 8, replica: 8
=====================================
Write number: 77
Temperature: 1.227778
Total energy: -882.070978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.070978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.909919 (E_RNA)
where:
Base-Base interactions energy: -650.484
where: short stacking energy: -240.837
Base-Backbone interact. energy: 8.705
local terms energy: -249.131014
where:
bonds (distance) C4'-P energy: -44.998
bonds (distance) P-C4' energy: -41.721
flat angles C4'-P-C4' energy: -59.413
flat angles P-C4'-P energy: -43.190
tors. eta vs tors. theta energy: -59.810
Dist. restrs. and SS energy: 8.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 77
Temperature: 1.288889
Total energy: -869.165442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.165442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.472553 (E_RNA)
where:
Base-Base interactions energy: -636.395
where: short stacking energy: -249.646
Base-Backbone interact. energy: -0.592
local terms energy: -234.485123
where:
bonds (distance) C4'-P energy: -31.576
bonds (distance) P-C4' energy: -54.186
flat angles C4'-P-C4' energy: -54.550
flat angles P-C4'-P energy: -30.036
tors. eta vs tors. theta energy: -64.138
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: 6
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -750.595189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.595189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.592233 (E_RNA)
where:
Base-Base interactions energy: -559.507
where: short stacking energy: -210.685
Base-Backbone interact. energy: 6.910
local terms energy: -209.994700
where:
bonds (distance) C4'-P energy: -42.556
bonds (distance) P-C4' energy: -46.497
flat angles C4'-P-C4' energy: -37.013
flat angles P-C4'-P energy: -33.907
tors. eta vs tors. theta energy: -50.022
Dist. restrs. and SS energy: 11.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 78
Temperature: 0.800000
Total energy: -1133.354512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.354512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.629959 (E_RNA)
where:
Base-Base interactions energy: -815.551
where: short stacking energy: -321.012
Base-Backbone interact. energy: -1.963
local terms energy: -316.116155
where:
bonds (distance) C4'-P energy: -61.646
bonds (distance) P-C4' energy: -59.529
flat angles C4'-P-C4' energy: -65.766
flat angles P-C4'-P energy: -45.331
tors. eta vs tors. theta energy: -83.844
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: 2
=====================================
Write number: 78
Temperature: 0.861111
Total energy: -1104.255723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.255723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.169617 (E_RNA)
where:
Base-Base interactions energy: -782.037
where: short stacking energy: -307.946
Base-Backbone interact. energy: -0.368
local terms energy: -322.764657
where:
bonds (distance) C4'-P energy: -64.213
bonds (distance) P-C4' energy: -58.705
flat angles C4'-P-C4' energy: -66.206
flat angles P-C4'-P energy: -43.269
tors. eta vs tors. theta energy: -90.372
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 78
Temperature: 0.922222
Total energy: -1064.902154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.902154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.704972 (E_RNA)
where:
Base-Base interactions energy: -768.748
where: short stacking energy: -298.992
Base-Backbone interact. energy: -2.361
local terms energy: -300.595634
where:
bonds (distance) C4'-P energy: -51.108
bonds (distance) P-C4' energy: -57.992
flat angles C4'-P-C4' energy: -62.745
flat angles P-C4'-P energy: -44.545
tors. eta vs tors. theta energy: -84.206
Dist. restrs. and SS energy: 6.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 78
Temperature: 0.983333
Total energy: -1039.618391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.618391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.887586 (E_RNA)
where:
Base-Base interactions energy: -745.938
where: short stacking energy: -280.853
Base-Backbone interact. energy: -0.979
local terms energy: -296.971342
where:
bonds (distance) C4'-P energy: -53.209
bonds (distance) P-C4' energy: -62.030
flat angles C4'-P-C4' energy: -64.809
flat angles P-C4'-P energy: -42.830
tors. eta vs tors. theta energy: -74.094
Dist. restrs. and SS energy: 4.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 78
Temperature: 1.044444
Total energy: -1000.038802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.038802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.921893 (E_RNA)
where:
Base-Base interactions energy: -709.977
where: short stacking energy: -259.819
Base-Backbone interact. energy: -0.950
local terms energy: -296.994960
where:
bonds (distance) C4'-P energy: -57.018
bonds (distance) P-C4' energy: -60.908
flat angles C4'-P-C4' energy: -65.217
flat angles P-C4'-P energy: -41.640
tors. eta vs tors. theta energy: -72.212
Dist. restrs. and SS energy: 7.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 78
Temperature: 1.105556
Total energy: -971.464610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.464610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.128692 (E_RNA)
where:
Base-Base interactions energy: -701.831
where: short stacking energy: -265.447
Base-Backbone interact. energy: 2.818
local terms energy: -275.115549
where:
bonds (distance) C4'-P energy: -61.281
bonds (distance) P-C4' energy: -55.872
flat angles C4'-P-C4' energy: -55.043
flat angles P-C4'-P energy: -35.737
tors. eta vs tors. theta energy: -67.183
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 78
Temperature: 1.166667
Total energy: -945.568634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.568634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.936285 (E_RNA)
where:
Base-Base interactions energy: -671.117
where: short stacking energy: -256.821
Base-Backbone interact. energy: -0.882
local terms energy: -275.937880
where:
bonds (distance) C4'-P energy: -45.099
bonds (distance) P-C4' energy: -53.246
flat angles C4'-P-C4' energy: -53.288
flat angles P-C4'-P energy: -48.826
tors. eta vs tors. theta energy: -75.479
Dist. restrs. and SS energy: 2.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 78
Temperature: 1.227778
Total energy: -909.231813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.231813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.469782 (E_RNA)
where:
Base-Base interactions energy: -661.924
where: short stacking energy: -260.753
Base-Backbone interact. energy: -2.040
local terms energy: -250.506390
where:
bonds (distance) C4'-P energy: -45.001
bonds (distance) P-C4' energy: -46.414
flat angles C4'-P-C4' energy: -55.118
flat angles P-C4'-P energy: -31.583
tors. eta vs tors. theta energy: -72.390
Dist. restrs. and SS energy: 5.238 (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: 78
Temperature: 1.288889
Total energy: -906.899379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.899379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.774394 (E_RNA)
where:
Base-Base interactions energy: -674.491
where: short stacking energy: -254.837
Base-Backbone interact. energy: 0.186
local terms energy: -233.469191
where:
bonds (distance) C4'-P energy: -48.358
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -47.956
flat angles P-C4'-P energy: -41.820
tors. eta vs tors. theta energy: -66.711
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: 6
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -794.097376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.097376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.888947 (E_RNA)
where:
Base-Base interactions energy: -574.104
where: short stacking energy: -215.225
Base-Backbone interact. energy: 5.907
local terms energy: -242.691696
where:
bonds (distance) C4'-P energy: -56.951
bonds (distance) P-C4' energy: -51.702
flat angles C4'-P-C4' energy: -62.191
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -49.709
Dist. restrs. and SS energy: 16.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 79
Temperature: 0.800000
Total energy: -1127.568072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.568072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.096240 (E_RNA)
where:
Base-Base interactions energy: -805.264
where: short stacking energy: -316.665
Base-Backbone interact. energy: -1.537
local terms energy: -321.295264
where:
bonds (distance) C4'-P energy: -59.011
bonds (distance) P-C4' energy: -67.465
flat angles C4'-P-C4' energy: -63.978
flat angles P-C4'-P energy: -42.466
tors. eta vs tors. theta energy: -88.375
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: 2
=====================================
Write number: 79
Temperature: 0.861111
Total energy: -1099.373455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.373455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.268432 (E_RNA)
where:
Base-Base interactions energy: -788.148
where: short stacking energy: -316.281
Base-Backbone interact. energy: -0.467
local terms energy: -311.653455
where:
bonds (distance) C4'-P energy: -58.312
bonds (distance) P-C4' energy: -54.288
flat angles C4'-P-C4' energy: -67.320
flat angles P-C4'-P energy: -45.739
tors. eta vs tors. theta energy: -85.995
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 79
Temperature: 0.922222
Total energy: -1068.421004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.421004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.481852 (E_RNA)
where:
Base-Base interactions energy: -775.962
where: short stacking energy: -304.246
Base-Backbone interact. energy: -2.138
local terms energy: -298.382233
where:
bonds (distance) C4'-P energy: -47.778
bonds (distance) P-C4' energy: -53.160
flat angles C4'-P-C4' energy: -68.202
flat angles P-C4'-P energy: -47.471
tors. eta vs tors. theta energy: -81.771
Dist. restrs. and SS energy: 8.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 79
Temperature: 0.983333
Total energy: -1037.650568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.650568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.232683 (E_RNA)
where:
Base-Base interactions energy: -760.624
where: short stacking energy: -283.504
Base-Backbone interact. energy: -0.788
local terms energy: -280.821032
where:
bonds (distance) C4'-P energy: -55.564
bonds (distance) P-C4' energy: -59.266
flat angles C4'-P-C4' energy: -54.408
flat angles P-C4'-P energy: -31.110
tors. eta vs tors. theta energy: -80.474
Dist. restrs. and SS energy: 4.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 79
Temperature: 1.044444
Total energy: -997.257237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.257237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.087863 (E_RNA)
where:
Base-Base interactions energy: -723.791
where: short stacking energy: -263.212
Base-Backbone interact. energy: -0.729
local terms energy: -278.567012
where:
bonds (distance) C4'-P energy: -47.124
bonds (distance) P-C4' energy: -61.436
flat angles C4'-P-C4' energy: -62.847
flat angles P-C4'-P energy: -35.990
tors. eta vs tors. theta energy: -71.170
Dist. restrs. and SS energy: 5.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 79
Temperature: 1.105556
Total energy: -972.073766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.073766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.285924 (E_RNA)
where:
Base-Base interactions energy: -699.079
where: short stacking energy: -255.716
Base-Backbone interact. energy: -0.555
local terms energy: -274.651071
where:
bonds (distance) C4'-P energy: -50.998
bonds (distance) P-C4' energy: -58.864
flat angles C4'-P-C4' energy: -50.504
flat angles P-C4'-P energy: -42.844
tors. eta vs tors. theta energy: -71.441
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: 7, replica: 10
=====================================
Write number: 79
Temperature: 1.166667
Total energy: -932.718961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.718961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.436694 (E_RNA)
where:
Base-Base interactions energy: -674.519
where: short stacking energy: -251.729
Base-Backbone interact. energy: -2.922
local terms energy: -256.996004
where:
bonds (distance) C4'-P energy: -46.476
bonds (distance) P-C4' energy: -52.986
flat angles C4'-P-C4' energy: -57.693
flat angles P-C4'-P energy: -36.855
tors. eta vs tors. theta energy: -62.986
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 79
Temperature: 1.227778
Total energy: -907.171475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.171475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.490529 (E_RNA)
where:
Base-Base interactions energy: -649.505
where: short stacking energy: -252.089
Base-Backbone interact. energy: -2.861
local terms energy: -260.124426
where:
bonds (distance) C4'-P energy: -55.234
bonds (distance) P-C4' energy: -43.988
flat angles C4'-P-C4' energy: -50.520
flat angles P-C4'-P energy: -41.083
tors. eta vs tors. theta energy: -69.299
Dist. restrs. and SS energy: 5.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 79
Temperature: 1.288889
Total energy: -906.385104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.385104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.998353 (E_RNA)
where:
Base-Base interactions energy: -676.964
where: short stacking energy: -253.609
Base-Backbone interact. energy: 2.260
local terms energy: -234.294079
where:
bonds (distance) C4'-P energy: -43.438
bonds (distance) P-C4' energy: -51.378
flat angles C4'-P-C4' energy: -52.700
flat angles P-C4'-P energy: -28.309
tors. eta vs tors. theta energy: -58.469
Dist. restrs. and SS energy: 2.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -753.407629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.407629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.486465 (E_RNA)
where:
Base-Base interactions energy: -551.939
where: short stacking energy: -198.441
Base-Backbone interact. energy: -0.729
local terms energy: -218.818584
where:
bonds (distance) C4'-P energy: -45.208
bonds (distance) P-C4' energy: -43.149
flat angles C4'-P-C4' energy: -47.703
flat angles P-C4'-P energy: -33.518
tors. eta vs tors. theta energy: -49.240
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: 9
=====================================
Write number: 80
Temperature: 0.800000
Total energy: -1126.605590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.605590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.283931 (E_RNA)
where:
Base-Base interactions energy: -806.292
where: short stacking energy: -322.440
Base-Backbone interact. energy: -2.407
local terms energy: -318.584841
where:
bonds (distance) C4'-P energy: -63.588
bonds (distance) P-C4' energy: -64.178
flat angles C4'-P-C4' energy: -69.909
flat angles P-C4'-P energy: -39.111
tors. eta vs tors. theta energy: -81.799
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 80
Temperature: 0.861111
Total energy: -1109.312052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.312052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.791970 (E_RNA)
where:
Base-Base interactions energy: -785.390
where: short stacking energy: -301.054
Base-Backbone interact. energy: -0.041
local terms energy: -324.360643
where:
bonds (distance) C4'-P energy: -59.863
bonds (distance) P-C4' energy: -62.850
flat angles C4'-P-C4' energy: -73.736
flat angles P-C4'-P energy: -44.262
tors. eta vs tors. theta energy: -83.649
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: 1
=====================================
Write number: 80
Temperature: 0.922222
Total energy: -1075.032613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.032613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.602110 (E_RNA)
where:
Base-Base interactions energy: -777.367
where: short stacking energy: -303.464
Base-Backbone interact. energy: 1.036
local terms energy: -307.271500
where:
bonds (distance) C4'-P energy: -59.273
bonds (distance) P-C4' energy: -56.437
flat angles C4'-P-C4' energy: -64.663
flat angles P-C4'-P energy: -40.529
tors. eta vs tors. theta energy: -86.369
Dist. restrs. and SS energy: 8.569 (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: 80
Temperature: 0.983333
Total energy: -1034.305829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.305829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.304498 (E_RNA)
where:
Base-Base interactions energy: -730.853
where: short stacking energy: -280.973
Base-Backbone interact. energy: 1.934
local terms energy: -306.385354
where:
bonds (distance) C4'-P energy: -52.252
bonds (distance) P-C4' energy: -63.387
flat angles C4'-P-C4' energy: -65.000
flat angles P-C4'-P energy: -45.028
tors. eta vs tors. theta energy: -80.717
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 80
Temperature: 1.044444
Total energy: -1000.124093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.124093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.707240 (E_RNA)
where:
Base-Base interactions energy: -730.152
where: short stacking energy: -280.684
Base-Backbone interact. energy: 0.976
local terms energy: -280.530872
where:
bonds (distance) C4'-P energy: -44.954
bonds (distance) P-C4' energy: -54.249
flat angles C4'-P-C4' energy: -58.970
flat angles P-C4'-P energy: -46.799
tors. eta vs tors. theta energy: -75.559
Dist. restrs. and SS energy: 9.583 (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: 7
=====================================
Write number: 80
Temperature: 1.105556
Total energy: -972.221891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.221891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.935057 (E_RNA)
where:
Base-Base interactions energy: -679.838
where: short stacking energy: -265.034
Base-Backbone interact. energy: -3.294
local terms energy: -294.802256
where:
bonds (distance) C4'-P energy: -52.034
bonds (distance) P-C4' energy: -64.928
flat angles C4'-P-C4' energy: -65.821
flat angles P-C4'-P energy: -34.752
tors. eta vs tors. theta energy: -77.267
Dist. restrs. and SS energy: 5.713 (S_DIST_RNA)
chem. 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: 1.166667
Total energy: -943.108880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.108880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.610495 (E_RNA)
where:
Base-Base interactions energy: -697.957
where: short stacking energy: -257.316
Base-Backbone interact. energy: 6.043
local terms energy: -252.695854
where:
bonds (distance) C4'-P energy: -45.821
bonds (distance) P-C4' energy: -51.664
flat angles C4'-P-C4' energy: -58.002
flat angles P-C4'-P energy: -37.228
tors. eta vs tors. theta energy: -59.982
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: 8, replica: 8
=====================================
Write number: 80
Temperature: 1.227778
Total energy: -911.307843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.307843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.876052 (E_RNA)
where:
Base-Base interactions energy: -655.834
where: short stacking energy: -244.883
Base-Backbone interact. energy: -1.059
local terms energy: -261.982784
where:
bonds (distance) C4'-P energy: -43.544
bonds (distance) P-C4' energy: -57.775
flat angles C4'-P-C4' energy: -56.243
flat angles P-C4'-P energy: -39.817
tors. eta vs tors. theta energy: -64.604
Dist. restrs. and SS energy: 7.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 80
Temperature: 1.288889
Total energy: -929.325824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.325824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.077049 (E_RNA)
where:
Base-Base interactions energy: -665.790
where: short stacking energy: -243.692
Base-Backbone interact. energy: -0.972
local terms energy: -264.314190
where:
bonds (distance) C4'-P energy: -52.340
bonds (distance) P-C4' energy: -43.008
flat angles C4'-P-C4' energy: -57.197
flat angles P-C4'-P energy: -36.209
tors. eta vs tors. theta energy: -75.560
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: 10, replica: 6
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -749.641292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.641292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.777491 (E_RNA)
where:
Base-Base interactions energy: -538.508
where: short stacking energy: -201.737
Base-Backbone interact. energy: 1.630
local terms energy: -224.899818
where:
bonds (distance) C4'-P energy: -37.207
bonds (distance) P-C4' energy: -45.743
flat angles C4'-P-C4' energy: -56.795
flat angles P-C4'-P energy: -35.464
tors. eta vs tors. theta energy: -49.692
Dist. restrs. and SS energy: 12.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 81
Temperature: 0.800000
Total energy: -1128.319646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.319646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.712804 (E_RNA)
where:
Base-Base interactions energy: -821.123
where: short stacking energy: -302.808
Base-Backbone interact. energy: -1.228
local terms energy: -306.361654
where:
bonds (distance) C4'-P energy: -64.435
bonds (distance) P-C4' energy: -50.465
flat angles C4'-P-C4' energy: -65.757
flat angles P-C4'-P energy: -41.448
tors. eta vs tors. theta energy: -84.255
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 81
Temperature: 0.861111
Total energy: -1117.115732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.115732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.691277 (E_RNA)
where:
Base-Base interactions energy: -811.998
where: short stacking energy: -316.613
Base-Backbone interact. energy: 0.726
local terms energy: -306.419413
where:
bonds (distance) C4'-P energy: -53.083
bonds (distance) P-C4' energy: -60.292
flat angles C4'-P-C4' energy: -67.305
flat angles P-C4'-P energy: -33.208
tors. eta vs tors. theta energy: -92.531
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 81
Temperature: 0.922222
Total energy: -1065.564734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.564734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.251082 (E_RNA)
where:
Base-Base interactions energy: -755.379
where: short stacking energy: -292.446
Base-Backbone interact. energy: 1.388
local terms energy: -313.260156
where:
bonds (distance) C4'-P energy: -60.095
bonds (distance) P-C4' energy: -64.157
flat angles C4'-P-C4' energy: -66.850
flat angles P-C4'-P energy: -41.299
tors. eta vs tors. theta energy: -80.858
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 81
Temperature: 0.983333
Total energy: -1028.322869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.322869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.511615 (E_RNA)
where:
Base-Base interactions energy: -748.991
where: short stacking energy: -284.785
Base-Backbone interact. energy: -2.155
local terms energy: -277.365841
where:
bonds (distance) C4'-P energy: -60.684
bonds (distance) P-C4' energy: -59.088
flat angles C4'-P-C4' energy: -52.064
flat angles P-C4'-P energy: -34.388
tors. eta vs tors. theta energy: -71.142
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 81
Temperature: 1.044444
Total energy: -998.507324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.507324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.220942 (E_RNA)
where:
Base-Base interactions energy: -715.930
where: short stacking energy: -267.981
Base-Backbone interact. energy: -1.213
local terms energy: -287.078329
where:
bonds (distance) C4'-P energy: -48.073
bonds (distance) P-C4' energy: -61.701
flat angles C4'-P-C4' energy: -63.384
flat angles P-C4'-P energy: -39.338
tors. eta vs tors. theta energy: -74.582
Dist. restrs. and SS energy: 5.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 81
Temperature: 1.105556
Total energy: -997.263956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.263956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.075375 (E_RNA)
where:
Base-Base interactions energy: -711.348
where: short stacking energy: -276.976
Base-Backbone interact. energy: 4.319
local terms energy: -291.046555
where:
bonds (distance) C4'-P energy: -50.263
bonds (distance) P-C4' energy: -62.676
flat angles C4'-P-C4' energy: -69.914
flat angles P-C4'-P energy: -32.934
tors. eta vs tors. theta energy: -75.261
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 81
Temperature: 1.166667
Total energy: -958.462535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.462535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.878363 (E_RNA)
where:
Base-Base interactions energy: -702.581
where: short stacking energy: -266.088
Base-Backbone interact. energy: -2.410
local terms energy: -257.887974
where:
bonds (distance) C4'-P energy: -45.043
bonds (distance) P-C4' energy: -49.493
flat angles C4'-P-C4' energy: -50.333
flat angles P-C4'-P energy: -37.820
tors. eta vs tors. theta energy: -75.200
Dist. restrs. and SS energy: 4.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 81
Temperature: 1.227778
Total energy: -956.026938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.026938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.540648 (E_RNA)
where:
Base-Base interactions energy: -699.512
where: short stacking energy: -260.243
Base-Backbone interact. energy: 3.970
local terms energy: -262.999035
where:
bonds (distance) C4'-P energy: -40.142
bonds (distance) P-C4' energy: -54.550
flat angles C4'-P-C4' energy: -57.698
flat angles P-C4'-P energy: -38.680
tors. eta vs tors. theta energy: -71.929
Dist. restrs. and SS energy: 2.514 (S_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: 81
Temperature: 1.288889
Total energy: -878.364843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.364843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.859160 (E_RNA)
where:
Base-Base interactions energy: -624.686
where: short stacking energy: -250.369
Base-Backbone interact. energy: 0.817
local terms energy: -263.990143
where:
bonds (distance) C4'-P energy: -41.384
bonds (distance) P-C4' energy: -56.389
flat angles C4'-P-C4' energy: -54.002
flat angles P-C4'-P energy: -41.099
tors. eta vs tors. theta energy: -71.117
Dist. restrs. and SS energy: 9.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -789.270943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.270943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.286034 (E_RNA)
where:
Base-Base interactions energy: -566.283
where: short stacking energy: -215.186
Base-Backbone interact. energy: 2.878
local terms energy: -236.880938
where:
bonds (distance) C4'-P energy: -48.131
bonds (distance) P-C4' energy: -52.012
flat angles C4'-P-C4' energy: -46.289
flat angles P-C4'-P energy: -35.082
tors. eta vs tors. theta energy: -55.367
Dist. restrs. and SS energy: 11.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 82
Temperature: 0.800000
Total energy: -1136.334827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.334827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.670288 (E_RNA)
where:
Base-Base interactions energy: -812.618
where: short stacking energy: -318.050
Base-Backbone interact. energy: 0.481
local terms energy: -324.533713
where:
bonds (distance) C4'-P energy: -58.902
bonds (distance) P-C4' energy: -63.252
flat angles C4'-P-C4' energy: -71.292
flat angles P-C4'-P energy: -39.401
tors. eta vs tors. theta energy: -91.687
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 82
Temperature: 0.861111
Total energy: -1097.024375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.024375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.294530 (E_RNA)
where:
Base-Base interactions energy: -802.855
where: short stacking energy: -307.967
Base-Backbone interact. energy: -0.926
local terms energy: -293.514234
where:
bonds (distance) C4'-P energy: -59.731
bonds (distance) P-C4' energy: -51.527
flat angles C4'-P-C4' energy: -61.557
flat angles P-C4'-P energy: -44.980
tors. eta vs tors. theta energy: -75.719
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: 1
=====================================
Write number: 82
Temperature: 0.922222
Total energy: -1070.142681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.142681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.159078 (E_RNA)
where:
Base-Base interactions energy: -770.319
where: short stacking energy: -298.986
Base-Backbone interact. energy: 0.414
local terms energy: -306.254078
where:
bonds (distance) C4'-P energy: -58.116
bonds (distance) P-C4' energy: -55.824
flat angles C4'-P-C4' energy: -61.035
flat angles P-C4'-P energy: -48.368
tors. eta vs tors. theta energy: -82.910
Dist. restrs. and SS energy: 6.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 82
Temperature: 0.983333
Total energy: -1034.504713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.504713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.747433 (E_RNA)
where:
Base-Base interactions energy: -745.932
where: short stacking energy: -280.165
Base-Backbone interact. energy: -2.035
local terms energy: -287.780231
where:
bonds (distance) C4'-P energy: -50.931
bonds (distance) P-C4' energy: -53.864
flat angles C4'-P-C4' energy: -59.161
flat angles P-C4'-P energy: -43.967
tors. eta vs tors. theta energy: -79.857
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: 10
=====================================
Write number: 82
Temperature: 1.044444
Total energy: -1005.835103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.835103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.953451 (E_RNA)
where:
Base-Base interactions energy: -718.593
where: short stacking energy: -268.464
Base-Backbone interact. energy: -2.889
local terms energy: -285.471824
where:
bonds (distance) C4'-P energy: -59.444
bonds (distance) P-C4' energy: -54.607
flat angles C4'-P-C4' energy: -58.134
flat angles P-C4'-P energy: -41.949
tors. eta vs tors. theta energy: -71.338
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: 6, replica: 4
=====================================
Write number: 82
Temperature: 1.105556
Total energy: -972.228229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.228229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.002316 (E_RNA)
where:
Base-Base interactions energy: -710.991
where: short stacking energy: -266.544
Base-Backbone interact. energy: -3.040
local terms energy: -266.971578
where:
bonds (distance) C4'-P energy: -61.712
bonds (distance) P-C4' energy: -45.696
flat angles C4'-P-C4' energy: -54.956
flat angles P-C4'-P energy: -35.114
tors. eta vs tors. theta energy: -69.493
Dist. restrs. and SS energy: 8.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 82
Temperature: 1.166667
Total energy: -965.473670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.473670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.897432 (E_RNA)
where:
Base-Base interactions energy: -692.492
where: short stacking energy: -264.414
Base-Backbone interact. energy: 0.396
local terms energy: -284.802100
where:
bonds (distance) C4'-P energy: -50.611
bonds (distance) P-C4' energy: -56.066
flat angles C4'-P-C4' energy: -62.511
flat angles P-C4'-P energy: -42.820
tors. eta vs tors. theta energy: -72.795
Dist. restrs. and SS energy: 11.424 (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: 5
=====================================
Write number: 82
Temperature: 1.227778
Total energy: -954.967367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.967367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.695067 (E_RNA)
where:
Base-Base interactions energy: -701.606
where: short stacking energy: -252.835
Base-Backbone interact. energy: -0.400
local terms energy: -254.688593
where:
bonds (distance) C4'-P energy: -43.675
bonds (distance) P-C4' energy: -41.102
flat angles C4'-P-C4' energy: -55.139
flat angles P-C4'-P energy: -41.883
tors. eta vs tors. theta energy: -72.889
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: 8
=====================================
Write number: 82
Temperature: 1.288889
Total energy: -884.212667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.212667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.386680 (E_RNA)
where:
Base-Base interactions energy: -640.919
where: short stacking energy: -253.311
Base-Backbone interact. energy: -2.538
local terms energy: -247.930284
where:
bonds (distance) C4'-P energy: -44.974
bonds (distance) P-C4' energy: -45.984
flat angles C4'-P-C4' energy: -61.135
flat angles P-C4'-P energy: -23.016
tors. eta vs tors. theta energy: -72.820
Dist. restrs. and SS energy: 7.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -788.503748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.503748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.029010 (E_RNA)
where:
Base-Base interactions energy: -583.645
where: short stacking energy: -225.204
Base-Backbone interact. energy: -2.358
local terms energy: -210.025410
where:
bonds (distance) C4'-P energy: -49.463
bonds (distance) P-C4' energy: -41.049
flat angles C4'-P-C4' energy: -44.323
flat angles P-C4'-P energy: -26.804
tors. eta vs tors. theta energy: -48.387
Dist. restrs. and SS energy: 7.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 83
Temperature: 0.800000
Total energy: -1139.940415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.940415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.326998 (E_RNA)
where:
Base-Base interactions energy: -824.208
where: short stacking energy: -314.717
Base-Backbone interact. energy: -1.732
local terms energy: -314.387568
where:
bonds (distance) C4'-P energy: -52.856
bonds (distance) P-C4' energy: -62.283
flat angles C4'-P-C4' energy: -71.203
flat angles P-C4'-P energy: -45.135
tors. eta vs tors. theta energy: -82.911
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 83
Temperature: 0.861111
Total energy: -1093.462246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.462246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.701422 (E_RNA)
where:
Base-Base interactions energy: -793.556
where: short stacking energy: -306.262
Base-Backbone interact. energy: 3.183
local terms energy: -309.328186
where:
bonds (distance) C4'-P energy: -58.156
bonds (distance) P-C4' energy: -62.863
flat angles C4'-P-C4' energy: -67.745
flat angles P-C4'-P energy: -33.213
tors. eta vs tors. theta energy: -87.351
Dist. restrs. and SS energy: 6.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 83
Temperature: 0.922222
Total energy: -1084.150445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.150445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.897053 (E_RNA)
where:
Base-Base interactions energy: -780.571
where: short stacking energy: -306.958
Base-Backbone interact. energy: -0.362
local terms energy: -303.963497
where:
bonds (distance) C4'-P energy: -47.616
bonds (distance) P-C4' energy: -65.349
flat angles C4'-P-C4' energy: -68.892
flat angles P-C4'-P energy: -41.481
tors. eta vs tors. theta energy: -80.625
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: 3
=====================================
Write number: 83
Temperature: 0.983333
Total energy: -1035.637299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.637299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.875886 (E_RNA)
where:
Base-Base interactions energy: -742.409
where: short stacking energy: -287.421
Base-Backbone interact. energy: -2.371
local terms energy: -293.095527
where:
bonds (distance) C4'-P energy: -55.263
bonds (distance) P-C4' energy: -52.933
flat angles C4'-P-C4' energy: -63.363
flat angles P-C4'-P energy: -39.843
tors. eta vs tors. theta energy: -81.694
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 83
Temperature: 1.044444
Total energy: -1024.224501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.224501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.792008 (E_RNA)
where:
Base-Base interactions energy: -744.923
where: short stacking energy: -278.613
Base-Backbone interact. energy: 0.455
local terms energy: -282.324638
where:
bonds (distance) C4'-P energy: -54.576
bonds (distance) P-C4' energy: -55.912
flat angles C4'-P-C4' energy: -58.858
flat angles P-C4'-P energy: -36.438
tors. eta vs tors. theta energy: -76.541
Dist. restrs. and SS energy: 2.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 83
Temperature: 1.105556
Total energy: -990.387367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.387367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.401263 (E_RNA)
where:
Base-Base interactions energy: -704.670
where: short stacking energy: -265.605
Base-Backbone interact. energy: 2.093
local terms energy: -292.824285
where:
bonds (distance) C4'-P energy: -47.537
bonds (distance) P-C4' energy: -57.855
flat angles C4'-P-C4' energy: -64.554
flat angles P-C4'-P energy: -47.386
tors. eta vs tors. theta energy: -75.493
Dist. restrs. and SS energy: 5.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 83
Temperature: 1.166667
Total energy: -937.084209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.084209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.497960 (E_RNA)
where:
Base-Base interactions energy: -678.020
where: short stacking energy: -252.262
Base-Backbone interact. energy: -0.109
local terms energy: -268.368960
where:
bonds (distance) C4'-P energy: -50.104
bonds (distance) P-C4' energy: -54.187
flat angles C4'-P-C4' energy: -60.057
flat angles P-C4'-P energy: -33.594
tors. eta vs tors. theta energy: -70.427
Dist. restrs. and SS energy: 9.414 (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: 5
=====================================
Write number: 83
Temperature: 1.227778
Total energy: -967.861722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.861722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.373311 (E_RNA)
where:
Base-Base interactions energy: -692.603
where: short stacking energy: -265.081
Base-Backbone interact. energy: -1.243
local terms energy: -277.527413
where:
bonds (distance) C4'-P energy: -49.114
bonds (distance) P-C4' energy: -62.149
flat angles C4'-P-C4' energy: -50.758
flat angles P-C4'-P energy: -36.627
tors. eta vs tors. theta energy: -78.880
Dist. restrs. and SS energy: 3.512 (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: 8
=====================================
Write number: 83
Temperature: 1.288889
Total energy: -877.357303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.357303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.741162 (E_RNA)
where:
Base-Base interactions energy: -649.950
where: short stacking energy: -252.146
Base-Backbone interact. energy: -0.560
local terms energy: -238.230847
where:
bonds (distance) C4'-P energy: -34.014
bonds (distance) P-C4' energy: -44.623
flat angles C4'-P-C4' energy: -57.501
flat angles P-C4'-P energy: -28.083
tors. eta vs tors. theta energy: -74.011
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: 6
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -785.132241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.132241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.235996 (E_RNA)
where:
Base-Base interactions energy: -586.043
where: short stacking energy: -228.347
Base-Backbone interact. energy: -1.744
local terms energy: -208.449479
where:
bonds (distance) C4'-P energy: -29.261
bonds (distance) P-C4' energy: -42.553
flat angles C4'-P-C4' energy: -56.675
flat angles P-C4'-P energy: -33.571
tors. eta vs tors. theta energy: -46.389
Dist. restrs. and SS energy: 11.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 84
Temperature: 0.800000
Total energy: -1137.781339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.781339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.926272 (E_RNA)
where:
Base-Base interactions energy: -818.529
where: short stacking energy: -306.031
Base-Backbone interact. energy: -0.319
local terms energy: -320.078192
where:
bonds (distance) C4'-P energy: -55.550
bonds (distance) P-C4' energy: -61.805
flat angles C4'-P-C4' energy: -68.762
flat angles P-C4'-P energy: -45.662
tors. eta vs tors. theta energy: -88.299
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: 2, replica: 1
=====================================
Write number: 84
Temperature: 0.861111
Total energy: -1103.633051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.633051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.498353 (E_RNA)
where:
Base-Base interactions energy: -790.223
where: short stacking energy: -309.511
Base-Backbone interact. energy: -4.374
local terms energy: -315.901327
where:
bonds (distance) C4'-P energy: -55.764
bonds (distance) P-C4' energy: -56.282
flat angles C4'-P-C4' energy: -65.133
flat angles P-C4'-P energy: -45.855
tors. eta vs tors. theta energy: -92.868
Dist. restrs. and SS energy: 6.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 84
Temperature: 0.922222
Total energy: -1067.006376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.006376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.116847 (E_RNA)
where:
Base-Base interactions energy: -768.315
where: short stacking energy: -294.984
Base-Backbone interact. energy: 0.669
local terms energy: -303.471664
where:
bonds (distance) C4'-P energy: -54.042
bonds (distance) P-C4' energy: -60.894
flat angles C4'-P-C4' energy: -64.591
flat angles P-C4'-P energy: -42.765
tors. eta vs tors. theta energy: -81.180
Dist. restrs. and SS energy: 4.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 84
Temperature: 0.983333
Total energy: -1067.637372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.637372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.999569 (E_RNA)
where:
Base-Base interactions energy: -768.349
where: short stacking energy: -284.392
Base-Backbone interact. energy: -0.111
local terms energy: -299.539589
where:
bonds (distance) C4'-P energy: -60.616
bonds (distance) P-C4' energy: -62.114
flat angles C4'-P-C4' energy: -63.497
flat angles P-C4'-P energy: -33.671
tors. eta vs tors. theta energy: -79.642
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: 7
=====================================
Write number: 84
Temperature: 1.044444
Total energy: -998.078544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.078544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.967685 (E_RNA)
where:
Base-Base interactions energy: -715.849
where: short stacking energy: -278.254
Base-Backbone interact. energy: 3.609
local terms energy: -288.728302
where:
bonds (distance) C4'-P energy: -50.883
bonds (distance) P-C4' energy: -58.045
flat angles C4'-P-C4' energy: -59.258
flat angles P-C4'-P energy: -45.939
tors. eta vs tors. theta energy: -74.603
Dist. restrs. and SS energy: 2.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 84
Temperature: 1.105556
Total energy: -1013.874164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.874164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.079086 (E_RNA)
where:
Base-Base interactions energy: -750.338
where: short stacking energy: -279.176
Base-Backbone interact. energy: -2.445
local terms energy: -263.296380
where:
bonds (distance) C4'-P energy: -43.733
bonds (distance) P-C4' energy: -56.129
flat angles C4'-P-C4' energy: -58.623
flat angles P-C4'-P energy: -37.342
tors. eta vs tors. theta energy: -67.469
Dist. restrs. and SS energy: 2.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 84
Temperature: 1.166667
Total energy: -958.701329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.701329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.449001 (E_RNA)
where:
Base-Base interactions energy: -687.291
where: short stacking energy: -262.862
Base-Backbone interact. energy: -0.826
local terms energy: -273.331828
where:
bonds (distance) C4'-P energy: -44.494
bonds (distance) P-C4' energy: -47.903
flat angles C4'-P-C4' energy: -59.198
flat angles P-C4'-P energy: -46.963
tors. eta vs tors. theta energy: -74.774
Dist. restrs. and SS energy: 2.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 84
Temperature: 1.227778
Total energy: -937.565693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.565693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.254851 (E_RNA)
where:
Base-Base interactions energy: -687.384
where: short stacking energy: -251.807
Base-Backbone interact. energy: -0.647
local terms energy: -258.223328
where:
bonds (distance) C4'-P energy: -42.854
bonds (distance) P-C4' energy: -54.507
flat angles C4'-P-C4' energy: -59.523
flat angles P-C4'-P energy: -34.832
tors. eta vs tors. theta energy: -66.507
Dist. restrs. and SS energy: 8.689 (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: 8
=====================================
Write number: 84
Temperature: 1.288889
Total energy: -870.735929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.735929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.524676 (E_RNA)
where:
Base-Base interactions energy: -620.569
where: short stacking energy: -248.476
Base-Backbone interact. energy: 1.292
local terms energy: -259.247154
where:
bonds (distance) C4'-P energy: -46.231
bonds (distance) P-C4' energy: -55.734
flat angles C4'-P-C4' energy: -52.259
flat angles P-C4'-P energy: -33.507
tors. eta vs tors. theta energy: -71.517
Dist. restrs. and SS energy: 7.789 (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: 6
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -830.620619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.620619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.761292 (E_RNA)
where:
Base-Base interactions energy: -597.569
where: short stacking energy: -214.695
Base-Backbone interact. energy: -0.252
local terms energy: -236.940334
where:
bonds (distance) C4'-P energy: -39.785
bonds (distance) P-C4' energy: -48.412
flat angles C4'-P-C4' energy: -54.748
flat angles P-C4'-P energy: -35.093
tors. eta vs tors. theta energy: -58.902
Dist. restrs. and SS energy: 4.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 85
Temperature: 0.800000
Total energy: -1132.434898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.434898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.781656 (E_RNA)
where:
Base-Base interactions energy: -803.871
where: short stacking energy: -305.773
Base-Backbone interact. energy: -1.472
local terms energy: -328.438264
where:
bonds (distance) C4'-P energy: -60.567
bonds (distance) P-C4' energy: -57.119
flat angles C4'-P-C4' energy: -68.738
flat angles P-C4'-P energy: -52.442
tors. eta vs tors. theta energy: -89.572
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: 2, replica: 1
=====================================
Write number: 85
Temperature: 0.861111
Total energy: -1109.996852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.996852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.823560 (E_RNA)
where:
Base-Base interactions energy: -791.561
where: short stacking energy: -305.597
Base-Backbone interact. energy: -1.541
local terms energy: -324.721362
where:
bonds (distance) C4'-P energy: -59.129
bonds (distance) P-C4' energy: -63.456
flat angles C4'-P-C4' energy: -69.765
flat angles P-C4'-P energy: -42.939
tors. eta vs tors. theta energy: -89.432
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: 3, replica: 3
=====================================
Write number: 85
Temperature: 0.922222
Total energy: -1057.801001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.801001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.374883 (E_RNA)
where:
Base-Base interactions energy: -749.721
where: short stacking energy: -287.750
Base-Backbone interact. energy: -2.431
local terms energy: -306.223284
where:
bonds (distance) C4'-P energy: -56.361
bonds (distance) P-C4' energy: -53.905
flat angles C4'-P-C4' energy: -60.520
flat angles P-C4'-P energy: -49.370
tors. eta vs tors. theta energy: -86.068
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 85
Temperature: 0.983333
Total energy: -1061.247670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.247670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.020337 (E_RNA)
where:
Base-Base interactions energy: -750.126
where: short stacking energy: -292.977
Base-Backbone interact. energy: -1.843
local terms energy: -310.051696
where:
bonds (distance) C4'-P energy: -58.324
bonds (distance) P-C4' energy: -59.237
flat angles C4'-P-C4' energy: -69.640
flat angles P-C4'-P energy: -38.891
tors. eta vs tors. theta energy: -83.960
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: 7
=====================================
Write number: 85
Temperature: 1.044444
Total energy: -1006.121513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.121513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.832017 (E_RNA)
where:
Base-Base interactions energy: -707.819
where: short stacking energy: -272.262
Base-Backbone interact. energy: -3.371
local terms energy: -295.642164
where:
bonds (distance) C4'-P energy: -54.523
bonds (distance) P-C4' energy: -59.391
flat angles C4'-P-C4' energy: -64.119
flat angles P-C4'-P energy: -43.912
tors. eta vs tors. theta energy: -73.698
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 85
Temperature: 1.105556
Total energy: -977.944500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.944500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.821267 (E_RNA)
where:
Base-Base interactions energy: -711.418
where: short stacking energy: -265.105
Base-Backbone interact. energy: 0.312
local terms energy: -270.715629
where:
bonds (distance) C4'-P energy: -59.725
bonds (distance) P-C4' energy: -55.458
flat angles C4'-P-C4' energy: -53.650
flat angles P-C4'-P energy: -38.104
tors. eta vs tors. theta energy: -63.779
Dist. restrs. and SS energy: 3.877 (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: 5
=====================================
Write number: 85
Temperature: 1.166667
Total energy: -980.441403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.441403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.974659 (E_RNA)
where:
Base-Base interactions energy: -714.367
where: short stacking energy: -263.474
Base-Backbone interact. energy: -1.691
local terms energy: -266.917378
where:
bonds (distance) C4'-P energy: -54.141
bonds (distance) P-C4' energy: -48.250
flat angles C4'-P-C4' energy: -48.252
flat angles P-C4'-P energy: -42.244
tors. eta vs tors. theta energy: -74.031
Dist. restrs. and SS energy: 2.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 85
Temperature: 1.227778
Total energy: -927.993741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.993741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.595132 (E_RNA)
where:
Base-Base interactions energy: -692.971
where: short stacking energy: -252.145
Base-Backbone interact. energy: 2.128
local terms energy: -243.752323
where:
bonds (distance) C4'-P energy: -37.209
bonds (distance) P-C4' energy: -46.484
flat angles C4'-P-C4' energy: -51.931
flat angles P-C4'-P energy: -34.823
tors. eta vs tors. theta energy: -73.306
Dist. restrs. and SS energy: 6.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 85
Temperature: 1.288889
Total energy: -862.327927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.327927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.538920 (E_RNA)
where:
Base-Base interactions energy: -630.316
where: short stacking energy: -227.381
Base-Backbone interact. energy: 4.994
local terms energy: -246.216573
where:
bonds (distance) C4'-P energy: -58.492
bonds (distance) P-C4' energy: -39.516
flat angles C4'-P-C4' energy: -50.689
flat angles P-C4'-P energy: -40.197
tors. eta vs tors. theta energy: -57.323
Dist. restrs. and SS energy: 9.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -816.995588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.995588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.484422 (E_RNA)
where:
Base-Base interactions energy: -594.076
where: short stacking energy: -231.295
Base-Backbone interact. energy: 0.185
local terms energy: -225.593271
where:
bonds (distance) C4'-P energy: -36.512
bonds (distance) P-C4' energy: -52.591
flat angles C4'-P-C4' energy: -53.965
flat angles P-C4'-P energy: -30.322
tors. eta vs tors. theta energy: -52.204
Dist. restrs. and SS energy: 2.489 (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: 86
Temperature: 0.800000
Total energy: -1135.894899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.894899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.772640 (E_RNA)
where:
Base-Base interactions energy: -811.331
where: short stacking energy: -310.499
Base-Backbone interact. energy: 1.144
local terms energy: -326.586009
where:
bonds (distance) C4'-P energy: -66.240
bonds (distance) P-C4' energy: -61.108
flat angles C4'-P-C4' energy: -66.897
flat angles P-C4'-P energy: -42.926
tors. eta vs tors. theta energy: -89.414
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 86
Temperature: 0.861111
Total energy: -1131.063438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.063438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.284407 (E_RNA)
where:
Base-Base interactions energy: -815.927
where: short stacking energy: -314.440
Base-Backbone interact. energy: -1.639
local terms energy: -321.718306
where:
bonds (distance) C4'-P energy: -68.383
bonds (distance) P-C4' energy: -54.312
flat angles C4'-P-C4' energy: -67.834
flat angles P-C4'-P energy: -44.868
tors. eta vs tors. theta energy: -86.320
Dist. restrs. and SS energy: 8.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 86
Temperature: 0.922222
Total energy: -1057.808797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.808797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.598181 (E_RNA)
where:
Base-Base interactions energy: -759.236
where: short stacking energy: -290.584
Base-Backbone interact. energy: -0.951
local terms energy: -299.410953
where:
bonds (distance) C4'-P energy: -54.405
bonds (distance) P-C4' energy: -60.324
flat angles C4'-P-C4' energy: -64.222
flat angles P-C4'-P energy: -42.148
tors. eta vs tors. theta energy: -78.313
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: 4, replica: 9
=====================================
Write number: 86
Temperature: 0.983333
Total energy: -1058.992416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.992416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.538398 (E_RNA)
where:
Base-Base interactions energy: -766.899
where: short stacking energy: -307.653
Base-Backbone interact. energy: 1.478
local terms energy: -294.118169
where:
bonds (distance) C4'-P energy: -44.956
bonds (distance) P-C4' energy: -58.664
flat angles C4'-P-C4' energy: -64.131
flat angles P-C4'-P energy: -39.787
tors. eta vs tors. theta energy: -86.581
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: 7
=====================================
Write number: 86
Temperature: 1.044444
Total energy: -1009.061180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.061180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.373746 (E_RNA)
where:
Base-Base interactions energy: -721.246
where: short stacking energy: -274.944
Base-Backbone interact. energy: -0.970
local terms energy: -288.157804
where:
bonds (distance) C4'-P energy: -50.650
bonds (distance) P-C4' energy: -58.675
flat angles C4'-P-C4' energy: -64.921
flat angles P-C4'-P energy: -36.548
tors. eta vs tors. theta energy: -77.364
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: 6, replica: 10
=====================================
Write number: 86
Temperature: 1.105556
Total energy: -990.931826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.931826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.088675 (E_RNA)
where:
Base-Base interactions energy: -725.216
where: short stacking energy: -267.065
Base-Backbone interact. energy: -0.750
local terms energy: -266.123003
where:
bonds (distance) C4'-P energy: -52.986
bonds (distance) P-C4' energy: -52.278
flat angles C4'-P-C4' energy: -60.716
flat angles P-C4'-P energy: -33.162
tors. eta vs tors. theta energy: -66.981
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: 7, replica: 5
=====================================
Write number: 86
Temperature: 1.166667
Total energy: -1002.585828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.585828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.640733 (E_RNA)
where:
Base-Base interactions energy: -729.672
where: short stacking energy: -277.285
Base-Backbone interact. energy: -0.081
local terms energy: -273.888036
where:
bonds (distance) C4'-P energy: -48.519
bonds (distance) P-C4' energy: -45.920
flat angles C4'-P-C4' energy: -57.895
flat angles P-C4'-P energy: -34.256
tors. eta vs tors. theta energy: -87.297
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: 8, replica: 4
=====================================
Write number: 86
Temperature: 1.227778
Total energy: -912.287720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.287720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.036301 (E_RNA)
where:
Base-Base interactions energy: -672.108
where: short stacking energy: -250.069
Base-Backbone interact. energy: 1.024
local terms energy: -248.951977
where:
bonds (distance) C4'-P energy: -49.778
bonds (distance) P-C4' energy: -53.679
flat angles C4'-P-C4' energy: -47.329
flat angles P-C4'-P energy: -31.656
tors. eta vs tors. theta energy: -66.510
Dist. restrs. and SS energy: 7.749 (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: 6
=====================================
Write number: 86
Temperature: 1.288889
Total energy: -845.668615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.668615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.114760 (E_RNA)
where:
Base-Base interactions energy: -617.135
where: short stacking energy: -227.911
Base-Backbone interact. energy: 1.565
local terms energy: -238.545191
where:
bonds (distance) C4'-P energy: -49.364
bonds (distance) P-C4' energy: -43.709
flat angles C4'-P-C4' energy: -45.453
flat angles P-C4'-P energy: -42.417
tors. eta vs tors. theta energy: -57.602
Dist. restrs. and SS energy: 8.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -816.485495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.485495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.654411 (E_RNA)
where:
Base-Base interactions energy: -596.415
where: short stacking energy: -211.416
Base-Backbone interact. energy: 3.115
local terms energy: -234.354538
where:
bonds (distance) C4'-P energy: -37.917
bonds (distance) P-C4' energy: -42.820
flat angles C4'-P-C4' energy: -58.414
flat angles P-C4'-P energy: -33.617
tors. eta vs tors. theta energy: -61.586
Dist. restrs. and SS energy: 11.169 (S_DIST_RNA)
chem. 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: 0.800000
Total energy: -1125.464302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.464302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.259729 (E_RNA)
where:
Base-Base interactions energy: -796.207
where: short stacking energy: -302.991
Base-Backbone interact. energy: -0.264
local terms energy: -330.788826
where:
bonds (distance) C4'-P energy: -63.572
bonds (distance) P-C4' energy: -67.310
flat angles C4'-P-C4' energy: -69.881
flat angles P-C4'-P energy: -43.704
tors. eta vs tors. theta energy: -86.322
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: 2, replica: 1
=====================================
Write number: 87
Temperature: 0.861111
Total energy: -1117.584431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.584431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.667862 (E_RNA)
where:
Base-Base interactions energy: -806.523
where: short stacking energy: -313.114
Base-Backbone interact. energy: -1.324
local terms energy: -315.820911
where:
bonds (distance) C4'-P energy: -56.729
bonds (distance) P-C4' energy: -54.097
flat angles C4'-P-C4' energy: -67.892
flat angles P-C4'-P energy: -46.249
tors. eta vs tors. theta energy: -90.854
Dist. restrs. and SS energy: 6.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 87
Temperature: 0.922222
Total energy: -1078.075737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.075737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.499262 (E_RNA)
where:
Base-Base interactions energy: -772.607
where: short stacking energy: -302.763
Base-Backbone interact. energy: -2.195
local terms energy: -304.697305
where:
bonds (distance) C4'-P energy: -61.744
bonds (distance) P-C4' energy: -62.819
flat angles C4'-P-C4' energy: -60.711
flat angles P-C4'-P energy: -44.228
tors. eta vs tors. theta energy: -75.196
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 87
Temperature: 0.983333
Total energy: -1028.009764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.009764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.967204 (E_RNA)
where:
Base-Base interactions energy: -728.533
where: short stacking energy: -278.662
Base-Backbone interact. energy: -1.687
local terms energy: -301.747499
where:
bonds (distance) C4'-P energy: -58.654
bonds (distance) P-C4' energy: -57.765
flat angles C4'-P-C4' energy: -64.010
flat angles P-C4'-P energy: -44.414
tors. eta vs tors. theta energy: -76.905
Dist. restrs. and SS energy: 3.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 87
Temperature: 1.044444
Total energy: -1018.926490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.926490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.756091 (E_RNA)
where:
Base-Base interactions energy: -746.356
where: short stacking energy: -283.267
Base-Backbone interact. energy: -1.403
local terms energy: -273.996446
where:
bonds (distance) C4'-P energy: -55.118
bonds (distance) P-C4' energy: -53.112
flat angles C4'-P-C4' energy: -43.755
flat angles P-C4'-P energy: -44.165
tors. eta vs tors. theta energy: -77.847
Dist. restrs. and SS energy: 2.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 87
Temperature: 1.105556
Total energy: -1029.678790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.678790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.849444 (E_RNA)
where:
Base-Base interactions energy: -737.297
where: short stacking energy: -281.363
Base-Backbone interact. energy: -0.975
local terms energy: -292.577202
where:
bonds (distance) C4'-P energy: -60.100
bonds (distance) P-C4' energy: -53.875
flat angles C4'-P-C4' energy: -55.472
flat angles P-C4'-P energy: -40.211
tors. eta vs tors. theta energy: -82.918
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 87
Temperature: 1.166667
Total energy: -950.483025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.483025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.865742 (E_RNA)
where:
Base-Base interactions energy: -688.273
where: short stacking energy: -248.400
Base-Backbone interact. energy: 0.063
local terms energy: -263.655597
where:
bonds (distance) C4'-P energy: -54.078
bonds (distance) P-C4' energy: -49.975
flat angles C4'-P-C4' energy: -55.258
flat angles P-C4'-P energy: -40.299
tors. eta vs tors. theta energy: -64.045
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: 8, replica: 4
=====================================
Write number: 87
Temperature: 1.227778
Total energy: -926.569691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.569691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.447594 (E_RNA)
where:
Base-Base interactions energy: -685.200
where: short stacking energy: -269.714
Base-Backbone interact. energy: -1.237
local terms energy: -245.010992
where:
bonds (distance) C4'-P energy: -42.792
bonds (distance) P-C4' energy: -46.939
flat angles C4'-P-C4' energy: -51.696
flat angles P-C4'-P energy: -35.661
tors. eta vs tors. theta energy: -67.923
Dist. restrs. and SS energy: 4.878 (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: 6
=====================================
Write number: 87
Temperature: 1.288889
Total energy: -869.216865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.216865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.326421 (E_RNA)
where:
Base-Base interactions energy: -616.268
where: short stacking energy: -232.967
Base-Backbone interact. energy: 1.466
local terms energy: -259.523854
where:
bonds (distance) C4'-P energy: -53.003
bonds (distance) P-C4' energy: -56.634
flat angles C4'-P-C4' energy: -56.885
flat angles P-C4'-P energy: -32.343
tors. eta vs tors. theta energy: -60.659
Dist. restrs. and SS energy: 5.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -806.686727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.686727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.047121 (E_RNA)
where:
Base-Base interactions energy: -588.823
where: short stacking energy: -224.861
Base-Backbone interact. energy: -1.053
local terms energy: -223.171553
where:
bonds (distance) C4'-P energy: -45.442
bonds (distance) P-C4' energy: -47.538
flat angles C4'-P-C4' energy: -50.005
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -57.724
Dist. restrs. and SS energy: 6.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 88
Temperature: 0.800000
Total energy: -1111.000077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.000077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.413111 (E_RNA)
where:
Base-Base interactions energy: -787.942
where: short stacking energy: -306.813
Base-Backbone interact. energy: -1.182
local terms energy: -323.289014
where:
bonds (distance) C4'-P energy: -64.879
bonds (distance) P-C4' energy: -62.179
flat angles C4'-P-C4' energy: -63.710
flat angles P-C4'-P energy: -49.488
tors. eta vs tors. theta energy: -83.034
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: 2, replica: 1
=====================================
Write number: 88
Temperature: 0.861111
Total energy: -1110.202180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.202180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.660071 (E_RNA)
where:
Base-Base interactions energy: -816.380
where: short stacking energy: -305.591
Base-Backbone interact. energy: -0.455
local terms energy: -296.824805
where:
bonds (distance) C4'-P energy: -54.961
bonds (distance) P-C4' energy: -53.402
flat angles C4'-P-C4' energy: -58.925
flat angles P-C4'-P energy: -38.853
tors. eta vs tors. theta energy: -90.685
Dist. restrs. and SS energy: 3.458 (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: 88
Temperature: 0.922222
Total energy: -1060.690288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.690288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.390431 (E_RNA)
where:
Base-Base interactions energy: -743.840
where: short stacking energy: -279.468
Base-Backbone interact. energy: -0.425
local terms energy: -317.126332
where:
bonds (distance) C4'-P energy: -63.551
bonds (distance) P-C4' energy: -60.023
flat angles C4'-P-C4' energy: -68.048
flat angles P-C4'-P energy: -45.827
tors. eta vs tors. theta energy: -79.678
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: 4, replica: 3
=====================================
Write number: 88
Temperature: 0.983333
Total energy: -1053.617761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.617761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.257888 (E_RNA)
where:
Base-Base interactions energy: -769.572
where: short stacking energy: -305.617
Base-Backbone interact. energy: -2.149
local terms energy: -284.536914
where:
bonds (distance) C4'-P energy: -46.946
bonds (distance) P-C4' energy: -47.217
flat angles C4'-P-C4' energy: -65.545
flat angles P-C4'-P energy: -44.394
tors. eta vs tors. theta energy: -80.436
Dist. restrs. and SS energy: 2.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 88
Temperature: 1.044444
Total energy: -1065.676338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.676338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.380009 (E_RNA)
where:
Base-Base interactions energy: -782.776
where: short stacking energy: -302.922
Base-Backbone interact. energy: -0.722
local terms energy: -282.882413
where:
bonds (distance) C4'-P energy: -44.050
bonds (distance) P-C4' energy: -57.269
flat angles C4'-P-C4' energy: -62.211
flat angles P-C4'-P energy: -40.473
tors. eta vs tors. theta energy: -78.879
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 88
Temperature: 1.105556
Total energy: -1003.788086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.788086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.243853 (E_RNA)
where:
Base-Base interactions energy: -729.865
where: short stacking energy: -289.871
Base-Backbone interact. energy: -0.789
local terms energy: -273.589376
where:
bonds (distance) C4'-P energy: -55.950
bonds (distance) P-C4' energy: -46.157
flat angles C4'-P-C4' energy: -55.259
flat angles P-C4'-P energy: -37.730
tors. eta vs tors. theta energy: -78.493
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: 7, replica: 4
=====================================
Write number: 88
Temperature: 1.166667
Total energy: -950.409878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.409878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.058635 (E_RNA)
where:
Base-Base interactions energy: -702.806
where: short stacking energy: -268.956
Base-Backbone interact. energy: -1.414
local terms energy: -251.838490
where:
bonds (distance) C4'-P energy: -47.207
bonds (distance) P-C4' energy: -42.063
flat angles C4'-P-C4' energy: -50.034
flat angles P-C4'-P energy: -47.176
tors. eta vs tors. theta energy: -65.358
Dist. restrs. and SS energy: 5.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 88
Temperature: 1.227778
Total energy: -956.171150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.171150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.871804 (E_RNA)
where:
Base-Base interactions energy: -710.761
where: short stacking energy: -268.915
Base-Backbone interact. energy: 0.922
local terms energy: -248.032686
where:
bonds (distance) C4'-P energy: -41.467
bonds (distance) P-C4' energy: -50.054
flat angles C4'-P-C4' energy: -52.120
flat angles P-C4'-P energy: -37.898
tors. eta vs tors. theta energy: -66.494
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: 6
=====================================
Write number: 88
Temperature: 1.288889
Total energy: -845.948699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.948699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.580725 (E_RNA)
where:
Base-Base interactions energy: -615.255
where: short stacking energy: -237.515
Base-Backbone interact. energy: 4.216
local terms energy: -240.542062
where:
bonds (distance) C4'-P energy: -55.075
bonds (distance) P-C4' energy: -46.395
flat angles C4'-P-C4' energy: -47.178
flat angles P-C4'-P energy: -35.472
tors. eta vs tors. theta energy: -56.422
Dist. restrs. and SS energy: 5.632 (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: 8
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -828.250271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.250271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.215110 (E_RNA)
where:
Base-Base interactions energy: -587.236
where: short stacking energy: -218.421
Base-Backbone interact. energy: 4.216
local terms energy: -251.194659
where:
bonds (distance) C4'-P energy: -42.767
bonds (distance) P-C4' energy: -52.325
flat angles C4'-P-C4' energy: -53.865
flat angles P-C4'-P energy: -38.470
tors. eta vs tors. theta energy: -63.768
Dist. restrs. and SS energy: 5.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 89
Temperature: 0.800000
Total energy: -1133.445655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.445655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.939174 (E_RNA)
where:
Base-Base interactions energy: -812.039
where: short stacking energy: -312.435
Base-Backbone interact. energy: -0.743
local terms energy: -322.157045
where:
bonds (distance) C4'-P energy: -61.986
bonds (distance) P-C4' energy: -63.959
flat angles C4'-P-C4' energy: -67.480
flat angles P-C4'-P energy: -42.427
tors. eta vs tors. theta energy: -86.305
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 89
Temperature: 0.861111
Total energy: -1117.701208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.701208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.760089 (E_RNA)
where:
Base-Base interactions energy: -803.384
where: short stacking energy: -306.805
Base-Backbone interact. energy: -1.770
local terms energy: -319.606742
where:
bonds (distance) C4'-P energy: -54.413
bonds (distance) P-C4' energy: -60.901
flat angles C4'-P-C4' energy: -67.064
flat angles P-C4'-P energy: -44.830
tors. eta vs tors. theta energy: -92.399
Dist. restrs. and SS energy: 7.059 (S_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: 89
Temperature: 0.922222
Total energy: -1032.103951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.103951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.249423 (E_RNA)
where:
Base-Base interactions energy: -721.866
where: short stacking energy: -279.723
Base-Backbone interact. energy: -2.356
local terms energy: -312.027803
where:
bonds (distance) C4'-P energy: -56.706
bonds (distance) P-C4' energy: -64.874
flat angles C4'-P-C4' energy: -64.472
flat angles P-C4'-P energy: -50.744
tors. eta vs tors. theta energy: -75.232
Dist. restrs. and SS energy: 4.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 89
Temperature: 0.983333
Total energy: -1073.711311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.711311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.337114 (E_RNA)
where:
Base-Base interactions energy: -763.421
where: short stacking energy: -294.871
Base-Backbone interact. energy: -0.536
local terms energy: -310.380635
where:
bonds (distance) C4'-P energy: -58.135
bonds (distance) P-C4' energy: -56.269
flat angles C4'-P-C4' energy: -64.126
flat angles P-C4'-P energy: -46.479
tors. eta vs tors. theta energy: -85.372
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 89
Temperature: 1.044444
Total energy: -1020.185004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.185004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.559180 (E_RNA)
where:
Base-Base interactions energy: -728.198
where: short stacking energy: -279.808
Base-Backbone interact. energy: 6.534
local terms energy: -302.895385
where:
bonds (distance) C4'-P energy: -56.972
bonds (distance) P-C4' energy: -55.845
flat angles C4'-P-C4' energy: -62.685
flat angles P-C4'-P energy: -49.817
tors. eta vs tors. theta energy: -77.576
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: 6, replica: 4
=====================================
Write number: 89
Temperature: 1.105556
Total energy: -965.708261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.708261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.018250 (E_RNA)
where:
Base-Base interactions energy: -700.205
where: short stacking energy: -259.648
Base-Backbone interact. energy: 2.975
local terms energy: -274.787791
where:
bonds (distance) C4'-P energy: -47.778
bonds (distance) P-C4' energy: -53.953
flat angles C4'-P-C4' energy: -65.426
flat angles P-C4'-P energy: -41.788
tors. eta vs tors. theta energy: -65.842
Dist. restrs. and SS energy: 6.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 89
Temperature: 1.166667
Total energy: -994.499367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.499367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.389935 (E_RNA)
where:
Base-Base interactions energy: -727.702
where: short stacking energy: -273.142
Base-Backbone interact. energy: 3.410
local terms energy: -271.097775
where:
bonds (distance) C4'-P energy: -49.694
bonds (distance) P-C4' energy: -57.895
flat angles C4'-P-C4' energy: -55.316
flat angles P-C4'-P energy: -38.276
tors. eta vs tors. theta energy: -69.917
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 89
Temperature: 1.227778
Total energy: -936.934792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.934792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.196890 (E_RNA)
where:
Base-Base interactions energy: -689.804
where: short stacking energy: -258.086
Base-Backbone interact. energy: 4.544
local terms energy: -253.937650
where:
bonds (distance) C4'-P energy: -44.813
bonds (distance) P-C4' energy: -43.437
flat angles C4'-P-C4' energy: -68.074
flat angles P-C4'-P energy: -27.937
tors. eta vs tors. theta energy: -69.677
Dist. restrs. and SS energy: 2.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 89
Temperature: 1.288889
Total energy: -831.718590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.718590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.247874 (E_RNA)
where:
Base-Base interactions energy: -593.804
where: short stacking energy: -216.723
Base-Backbone interact. energy: -1.249
local terms energy: -245.194044
where:
bonds (distance) C4'-P energy: -51.555
bonds (distance) P-C4' energy: -48.367
flat angles C4'-P-C4' energy: -53.096
flat angles P-C4'-P energy: -34.217
tors. eta vs tors. theta energy: -57.959
Dist. restrs. and SS energy: 8.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -866.027956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.027956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.707264 (E_RNA)
where:
Base-Base interactions energy: -634.652
where: short stacking energy: -248.774
Base-Backbone interact. energy: -1.217
local terms energy: -237.838949
where:
bonds (distance) C4'-P energy: -49.113
bonds (distance) P-C4' energy: -44.386
flat angles C4'-P-C4' energy: -48.674
flat angles P-C4'-P energy: -24.339
tors. eta vs tors. theta energy: -71.327
Dist. restrs. and SS energy: 7.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 90
Temperature: 0.800000
Total energy: -1129.428456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.428456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.992224 (E_RNA)
where:
Base-Base interactions energy: -795.616
where: short stacking energy: -308.433
Base-Backbone interact. energy: -1.129
local terms energy: -333.247535
where:
bonds (distance) C4'-P energy: -63.908
bonds (distance) P-C4' energy: -68.788
flat angles C4'-P-C4' energy: -71.557
flat angles P-C4'-P energy: -45.124
tors. eta vs tors. theta energy: -83.872
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: 1
=====================================
Write number: 90
Temperature: 0.861111
Total energy: -1112.636760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.636760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.515040 (E_RNA)
where:
Base-Base interactions energy: -799.514
where: short stacking energy: -307.275
Base-Backbone interact. energy: -1.723
local terms energy: -321.278011
where:
bonds (distance) C4'-P energy: -66.001
bonds (distance) P-C4' energy: -64.608
flat angles C4'-P-C4' energy: -60.773
flat angles P-C4'-P energy: -45.867
tors. eta vs tors. theta energy: -84.028
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: 3, replica: 5
=====================================
Write number: 90
Temperature: 0.922222
Total energy: -1107.770720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.770720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.821745 (E_RNA)
where:
Base-Base interactions energy: -814.390
where: short stacking energy: -317.686
Base-Backbone interact. energy: -0.381
local terms energy: -294.051321
where:
bonds (distance) C4'-P energy: -47.958
bonds (distance) P-C4' energy: -58.674
flat angles C4'-P-C4' energy: -65.089
flat angles P-C4'-P energy: -38.489
tors. eta vs tors. theta energy: -83.841
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: 7
=====================================
Write number: 90
Temperature: 0.983333
Total energy: -1020.179909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.179909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.784842 (E_RNA)
where:
Base-Base interactions energy: -732.829
where: short stacking energy: -292.912
Base-Backbone interact. energy: -1.500
local terms energy: -287.455472
where:
bonds (distance) C4'-P energy: -54.894
bonds (distance) P-C4' energy: -58.059
flat angles C4'-P-C4' energy: -59.880
flat angles P-C4'-P energy: -36.256
tors. eta vs tors. theta energy: -78.367
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 90
Temperature: 1.044444
Total energy: -1031.423701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.423701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.824758 (E_RNA)
where:
Base-Base interactions energy: -744.278
where: short stacking energy: -272.706
Base-Backbone interact. energy: -1.831
local terms energy: -287.715586
where:
bonds (distance) C4'-P energy: -55.265
bonds (distance) P-C4' energy: -45.152
flat angles C4'-P-C4' energy: -67.542
flat angles P-C4'-P energy: -42.594
tors. eta vs tors. theta energy: -77.163
Dist. restrs. and SS energy: 2.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 90
Temperature: 1.105556
Total energy: -981.047970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.047970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.111881 (E_RNA)
where:
Base-Base interactions energy: -717.125
where: short stacking energy: -286.808
Base-Backbone interact. energy: -1.680
local terms energy: -268.306991
where:
bonds (distance) C4'-P energy: -40.921
bonds (distance) P-C4' energy: -59.897
flat angles C4'-P-C4' energy: -60.507
flat angles P-C4'-P energy: -40.972
tors. eta vs tors. theta energy: -66.010
Dist. restrs. and SS energy: 6.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 90
Temperature: 1.166667
Total energy: -977.341950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.341950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.994921 (E_RNA)
where:
Base-Base interactions energy: -701.533
where: short stacking energy: -257.911
Base-Backbone interact. energy: 2.353
local terms energy: -278.814304
where:
bonds (distance) C4'-P energy: -50.335
bonds (distance) P-C4' energy: -55.639
flat angles C4'-P-C4' energy: -63.693
flat angles P-C4'-P energy: -40.622
tors. eta vs tors. theta energy: -68.525
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 90
Temperature: 1.227778
Total energy: -948.976183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.976183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.937198 (E_RNA)
where:
Base-Base interactions energy: -679.924
where: short stacking energy: -274.126
Base-Backbone interact. energy: 0.016
local terms energy: -271.029673
where:
bonds (distance) C4'-P energy: -57.043
bonds (distance) P-C4' energy: -52.988
flat angles C4'-P-C4' energy: -60.290
flat angles P-C4'-P energy: -27.160
tors. eta vs tors. theta energy: -73.549
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 90
Temperature: 1.288889
Total energy: -900.940510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.940510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.113210 (E_RNA)
where:
Base-Base interactions energy: -658.575
where: short stacking energy: -251.653
Base-Backbone interact. energy: 0.389
local terms energy: -243.926816
where:
bonds (distance) C4'-P energy: -54.055
bonds (distance) P-C4' energy: -39.624
flat angles C4'-P-C4' energy: -53.099
flat angles P-C4'-P energy: -31.293
tors. eta vs tors. theta energy: -65.856
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -813.968285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.968285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.428359 (E_RNA)
where:
Base-Base interactions energy: -606.804
where: short stacking energy: -226.213
Base-Backbone interact. energy: 6.011
local terms energy: -219.635703
where:
bonds (distance) C4'-P energy: -41.539
bonds (distance) P-C4' energy: -42.934
flat angles C4'-P-C4' energy: -49.449
flat angles P-C4'-P energy: -27.138
tors. eta vs tors. theta energy: -58.575
Dist. restrs. and SS energy: 6.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 91
Temperature: 0.800000
Total energy: -1118.444392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.444392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.833771 (E_RNA)
where:
Base-Base interactions energy: -784.147
where: short stacking energy: -299.176
Base-Backbone interact. energy: 3.325
local terms energy: -338.012430
where:
bonds (distance) C4'-P energy: -69.624
bonds (distance) P-C4' energy: -59.030
flat angles C4'-P-C4' energy: -71.376
flat angles P-C4'-P energy: -54.716
tors. eta vs tors. theta energy: -83.266
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 91
Temperature: 0.861111
Total energy: -1110.853868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.853868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.672615 (E_RNA)
where:
Base-Base interactions energy: -804.805
where: short stacking energy: -315.627
Base-Backbone interact. energy: -0.433
local terms energy: -312.434690
where:
bonds (distance) C4'-P energy: -57.942
bonds (distance) P-C4' energy: -55.339
flat angles C4'-P-C4' energy: -68.486
flat angles P-C4'-P energy: -42.869
tors. eta vs tors. theta energy: -87.798
Dist. restrs. and SS energy: 6.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 91
Temperature: 0.922222
Total energy: -1105.079925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.079925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.999582 (E_RNA)
where:
Base-Base interactions energy: -783.593
where: short stacking energy: -302.759
Base-Backbone interact. energy: -1.163
local terms energy: -321.243295
where:
bonds (distance) C4'-P energy: -60.014
bonds (distance) P-C4' energy: -59.425
flat angles C4'-P-C4' energy: -68.626
flat angles P-C4'-P energy: -50.481
tors. eta vs tors. theta energy: -82.696
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 91
Temperature: 0.983333
Total energy: -1049.640145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.640145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.218383 (E_RNA)
where:
Base-Base interactions energy: -756.598
where: short stacking energy: -287.525
Base-Backbone interact. energy: -1.042
local terms energy: -299.577559
where:
bonds (distance) C4'-P energy: -59.044
bonds (distance) P-C4' energy: -61.849
flat angles C4'-P-C4' energy: -59.912
flat angles P-C4'-P energy: -44.861
tors. eta vs tors. theta energy: -73.912
Dist. restrs. and SS energy: 7.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 91
Temperature: 1.044444
Total energy: -990.881365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.881365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.567487 (E_RNA)
where:
Base-Base interactions energy: -717.944
where: short stacking energy: -277.384
Base-Backbone interact. energy: -1.029
local terms energy: -274.594127
where:
bonds (distance) C4'-P energy: -56.034
bonds (distance) P-C4' energy: -57.492
flat angles C4'-P-C4' energy: -56.509
flat angles P-C4'-P energy: -35.440
tors. eta vs tors. theta energy: -69.120
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: 6, replica: 4
=====================================
Write number: 91
Temperature: 1.105556
Total energy: -986.304722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.304722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.926631 (E_RNA)
where:
Base-Base interactions energy: -718.742
where: short stacking energy: -269.587
Base-Backbone interact. energy: -1.610
local terms energy: -271.574567
where:
bonds (distance) C4'-P energy: -46.962
bonds (distance) P-C4' energy: -60.271
flat angles C4'-P-C4' energy: -61.472
flat angles P-C4'-P energy: -36.871
tors. eta vs tors. theta energy: -65.998
Dist. restrs. and SS energy: 5.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 91
Temperature: 1.166667
Total energy: -977.525639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.525639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.381688 (E_RNA)
where:
Base-Base interactions energy: -725.792
where: short stacking energy: -271.229
Base-Backbone interact. energy: 1.466
local terms energy: -255.054843
where:
bonds (distance) C4'-P energy: -45.684
bonds (distance) P-C4' energy: -54.925
flat angles C4'-P-C4' energy: -63.426
flat angles P-C4'-P energy: -26.941
tors. eta vs tors. theta energy: -64.079
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 91
Temperature: 1.227778
Total energy: -929.984517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.984517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.689932 (E_RNA)
where:
Base-Base interactions energy: -673.421
where: short stacking energy: -251.638
Base-Backbone interact. energy: 1.619
local terms energy: -261.888877
where:
bonds (distance) C4'-P energy: -49.416
bonds (distance) P-C4' energy: -46.509
flat angles C4'-P-C4' energy: -54.453
flat angles P-C4'-P energy: -43.125
tors. eta vs tors. theta energy: -68.386
Dist. restrs. and SS energy: 3.705 (S_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: 91
Temperature: 1.288889
Total energy: -855.842065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.842065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.659639 (E_RNA)
where:
Base-Base interactions energy: -618.650
where: short stacking energy: -241.175
Base-Backbone interact. energy: -0.540
local terms energy: -243.469772
where:
bonds (distance) C4'-P energy: -39.445
bonds (distance) P-C4' energy: -49.409
flat angles C4'-P-C4' energy: -60.212
flat angles P-C4'-P energy: -31.673
tors. eta vs tors. theta energy: -62.731
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: 10, replica: 6
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -825.616788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.616788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.334930 (E_RNA)
where:
Base-Base interactions energy: -587.504
where: short stacking energy: -225.956
Base-Backbone interact. energy: -0.567
local terms energy: -243.263908
where:
bonds (distance) C4'-P energy: -34.721
bonds (distance) P-C4' energy: -49.623
flat angles C4'-P-C4' energy: -60.447
flat angles P-C4'-P energy: -46.195
tors. eta vs tors. theta energy: -52.278
Dist. restrs. and SS energy: 5.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 92
Temperature: 0.800000
Total energy: -1137.639089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.639089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.149113 (E_RNA)
where:
Base-Base interactions energy: -830.827
where: short stacking energy: -318.551
Base-Backbone interact. energy: 0.127
local terms energy: -315.448765
where:
bonds (distance) C4'-P energy: -58.903
bonds (distance) P-C4' energy: -55.465
flat angles C4'-P-C4' energy: -67.489
flat angles P-C4'-P energy: -45.060
tors. eta vs tors. theta energy: -88.532
Dist. restrs. and SS energy: 8.510 (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: 2
=====================================
Write number: 92
Temperature: 0.861111
Total energy: -1119.150550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.150550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.355587 (E_RNA)
where:
Base-Base interactions energy: -796.261
where: short stacking energy: -299.783
Base-Backbone interact. energy: 0.295
local terms energy: -323.390055
where:
bonds (distance) C4'-P energy: -58.242
bonds (distance) P-C4' energy: -67.164
flat angles C4'-P-C4' energy: -73.756
flat angles P-C4'-P energy: -43.737
tors. eta vs tors. theta energy: -80.492
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 92
Temperature: 0.922222
Total energy: -1104.404001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.404001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.627227 (E_RNA)
where:
Base-Base interactions energy: -773.426
where: short stacking energy: -296.785
Base-Backbone interact. energy: -1.785
local terms energy: -329.415714
where:
bonds (distance) C4'-P energy: -66.633
bonds (distance) P-C4' energy: -61.774
flat angles C4'-P-C4' energy: -69.426
flat angles P-C4'-P energy: -46.558
tors. eta vs tors. theta energy: -85.024
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: 3
=====================================
Write number: 92
Temperature: 0.983333
Total energy: -1044.893918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.893918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.472917 (E_RNA)
where:
Base-Base interactions energy: -761.193
where: short stacking energy: -295.958
Base-Backbone interact. energy: 0.220
local terms energy: -284.500280
where:
bonds (distance) C4'-P energy: -45.424
bonds (distance) P-C4' energy: -57.681
flat angles C4'-P-C4' energy: -59.835
flat angles P-C4'-P energy: -44.650
tors. eta vs tors. theta energy: -76.911
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: 4
=====================================
Write number: 92
Temperature: 1.044444
Total energy: -1005.830624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.830624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.634385 (E_RNA)
where:
Base-Base interactions energy: -723.010
where: short stacking energy: -279.142
Base-Backbone interact. energy: -2.010
local terms energy: -286.614696
where:
bonds (distance) C4'-P energy: -58.047
bonds (distance) P-C4' energy: -54.061
flat angles C4'-P-C4' energy: -63.436
flat angles P-C4'-P energy: -46.001
tors. eta vs tors. theta energy: -65.070
Dist. restrs. and SS energy: 5.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 92
Temperature: 1.105556
Total energy: -967.874610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.874610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.773874 (E_RNA)
where:
Base-Base interactions energy: -710.209
where: short stacking energy: -265.995
Base-Backbone interact. energy: 3.671
local terms energy: -262.235184
where:
bonds (distance) C4'-P energy: -47.658
bonds (distance) P-C4' energy: -48.131
flat angles C4'-P-C4' energy: -59.195
flat angles P-C4'-P energy: -41.530
tors. eta vs tors. theta energy: -65.722
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: 7, replica: 9
=====================================
Write number: 92
Temperature: 1.166667
Total energy: -983.900045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.900045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.323022 (E_RNA)
where:
Base-Base interactions energy: -702.063
where: short stacking energy: -263.327
Base-Backbone interact. energy: 5.161
local terms energy: -288.421733
where:
bonds (distance) C4'-P energy: -47.980
bonds (distance) P-C4' energy: -59.857
flat angles C4'-P-C4' energy: -60.181
flat angles P-C4'-P energy: -39.569
tors. eta vs tors. theta energy: -80.835
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: 10
=====================================
Write number: 92
Temperature: 1.227778
Total energy: -942.868682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.868682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.596544 (E_RNA)
where:
Base-Base interactions energy: -689.487
where: short stacking energy: -264.681
Base-Backbone interact. energy: 0.421
local terms energy: -256.530578
where:
bonds (distance) C4'-P energy: -46.248
bonds (distance) P-C4' energy: -47.488
flat angles C4'-P-C4' energy: -65.412
flat angles P-C4'-P energy: -28.365
tors. eta vs tors. theta energy: -69.017
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: 8
=====================================
Write number: 92
Temperature: 1.288889
Total energy: -878.238914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.238914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.604096 (E_RNA)
where:
Base-Base interactions energy: -636.430
where: short stacking energy: -243.517
Base-Backbone interact. energy: 0.353
local terms energy: -244.527613
where:
bonds (distance) C4'-P energy: -45.577
bonds (distance) P-C4' energy: -56.165
flat angles C4'-P-C4' energy: -54.647
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -63.603
Dist. restrs. and SS energy: 2.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -812.467290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.467290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.560938 (E_RNA)
where:
Base-Base interactions energy: -592.921
where: short stacking energy: -231.639
Base-Backbone interact. energy: 1.222
local terms energy: -234.861687
where:
bonds (distance) C4'-P energy: -45.851
bonds (distance) P-C4' energy: -48.899
flat angles C4'-P-C4' energy: -49.883
flat angles P-C4'-P energy: -33.285
tors. eta vs tors. theta energy: -56.944
Dist. restrs. and SS energy: 14.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 93
Temperature: 0.800000
Total energy: -1157.128821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.128821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.100283 (E_RNA)
where:
Base-Base interactions energy: -846.788
where: short stacking energy: -333.856
Base-Backbone interact. energy: -1.659
local terms energy: -315.653831
where:
bonds (distance) C4'-P energy: -64.355
bonds (distance) P-C4' energy: -63.422
flat angles C4'-P-C4' energy: -58.353
flat angles P-C4'-P energy: -37.071
tors. eta vs tors. theta energy: -92.453
Dist. restrs. and SS energy: 6.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 93
Temperature: 0.861111
Total energy: -1141.831361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.831361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.422763 (E_RNA)
where:
Base-Base interactions energy: -823.071
where: short stacking energy: -319.815
Base-Backbone interact. energy: -0.415
local terms energy: -318.936421
where:
bonds (distance) C4'-P energy: -46.954
bonds (distance) P-C4' energy: -66.659
flat angles C4'-P-C4' energy: -71.720
flat angles P-C4'-P energy: -45.969
tors. eta vs tors. theta energy: -87.634
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: 3, replica: 2
=====================================
Write number: 93
Temperature: 0.922222
Total energy: -1080.577643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.577643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.280202 (E_RNA)
where:
Base-Base interactions energy: -775.048
where: short stacking energy: -296.826
Base-Backbone interact. energy: -0.739
local terms energy: -305.493477
where:
bonds (distance) C4'-P energy: -61.893
bonds (distance) P-C4' energy: -57.437
flat angles C4'-P-C4' energy: -63.133
flat angles P-C4'-P energy: -37.324
tors. eta vs tors. theta energy: -85.705
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 93
Temperature: 0.983333
Total energy: -1027.083256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.083256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.580634 (E_RNA)
where:
Base-Base interactions energy: -750.467
where: short stacking energy: -292.682
Base-Backbone interact. energy: -3.179
local terms energy: -279.934524
where:
bonds (distance) C4'-P energy: -49.004
bonds (distance) P-C4' energy: -48.948
flat angles C4'-P-C4' energy: -61.475
flat angles P-C4'-P energy: -51.201
tors. eta vs tors. theta energy: -69.307
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 93
Temperature: 1.044444
Total energy: -1012.357333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.357333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.446796 (E_RNA)
where:
Base-Base interactions energy: -736.493
where: short stacking energy: -281.467
Base-Backbone interact. energy: -2.544
local terms energy: -275.409684
where:
bonds (distance) C4'-P energy: -48.236
bonds (distance) P-C4' energy: -51.891
flat angles C4'-P-C4' energy: -54.823
flat angles P-C4'-P energy: -43.754
tors. eta vs tors. theta energy: -76.706
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: 6, replica: 9
=====================================
Write number: 93
Temperature: 1.105556
Total energy: -997.782948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.782948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.818051 (E_RNA)
where:
Base-Base interactions energy: -730.807
where: short stacking energy: -279.730
Base-Backbone interact. energy: 4.223
local terms energy: -275.233597
where:
bonds (distance) C4'-P energy: -53.505
bonds (distance) P-C4' energy: -47.232
flat angles C4'-P-C4' energy: -57.164
flat angles P-C4'-P energy: -43.248
tors. eta vs tors. theta energy: -74.084
Dist. restrs. and SS energy: 4.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 93
Temperature: 1.166667
Total energy: -958.314127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.314127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.819950 (E_RNA)
where:
Base-Base interactions energy: -688.242
where: short stacking energy: -260.477
Base-Backbone interact. energy: -1.543
local terms energy: -272.034915
where:
bonds (distance) C4'-P energy: -45.141
bonds (distance) P-C4' energy: -55.321
flat angles C4'-P-C4' energy: -59.604
flat angles P-C4'-P energy: -37.425
tors. eta vs tors. theta energy: -74.544
Dist. restrs. and SS energy: 3.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 93
Temperature: 1.227778
Total energy: -922.558383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.558383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.481508 (E_RNA)
where:
Base-Base interactions energy: -670.861
where: short stacking energy: -246.223
Base-Backbone interact. energy: -0.266
local terms energy: -253.354305
where:
bonds (distance) C4'-P energy: -44.634
bonds (distance) P-C4' energy: -50.957
flat angles C4'-P-C4' energy: -54.215
flat angles P-C4'-P energy: -36.609
tors. eta vs tors. theta energy: -66.938
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: 9, replica: 8
=====================================
Write number: 93
Temperature: 1.288889
Total energy: -863.259794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.259794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.845914 (E_RNA)
where:
Base-Base interactions energy: -628.769
where: short stacking energy: -227.700
Base-Backbone interact. energy: 4.994
local terms energy: -247.070718
where:
bonds (distance) C4'-P energy: -44.647
bonds (distance) P-C4' energy: -49.032
flat angles C4'-P-C4' energy: -56.482
flat angles P-C4'-P energy: -35.461
tors. eta vs tors. theta energy: -61.448
Dist. restrs. and SS energy: 7.586 (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: 6
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -811.397734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.397734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.428388 (E_RNA)
where:
Base-Base interactions energy: -585.939
where: short stacking energy: -225.143
Base-Backbone interact. energy: 1.459
local terms energy: -238.947790
where:
bonds (distance) C4'-P energy: -58.877
bonds (distance) P-C4' energy: -50.346
flat angles C4'-P-C4' energy: -49.854
flat angles P-C4'-P energy: -24.284
tors. eta vs tors. theta energy: -55.586
Dist. restrs. and SS energy: 12.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 94
Temperature: 0.800000
Total energy: -1147.191576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.191576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.653495 (E_RNA)
where:
Base-Base interactions energy: -816.832
where: short stacking energy: -313.939
Base-Backbone interact. energy: 0.855
local terms energy: -331.676342
where:
bonds (distance) C4'-P energy: -65.497
bonds (distance) P-C4' energy: -60.178
flat angles C4'-P-C4' energy: -65.129
flat angles P-C4'-P energy: -49.867
tors. eta vs tors. theta energy: -91.005
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 94
Temperature: 0.861111
Total energy: -1139.004327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.004327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.310347 (E_RNA)
where:
Base-Base interactions energy: -838.326
where: short stacking energy: -321.652
Base-Backbone interact. energy: -3.857
local terms energy: -304.127428
where:
bonds (distance) C4'-P energy: -55.048
bonds (distance) P-C4' energy: -53.492
flat angles C4'-P-C4' energy: -67.618
flat angles P-C4'-P energy: -38.925
tors. eta vs tors. theta energy: -89.044
Dist. restrs. and SS energy: 7.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 94
Temperature: 0.922222
Total energy: -1088.175987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.175987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.626021 (E_RNA)
where:
Base-Base interactions energy: -787.203
where: short stacking energy: -303.140
Base-Backbone interact. energy: 0.402
local terms energy: -301.824912
where:
bonds (distance) C4'-P energy: -53.552
bonds (distance) P-C4' energy: -62.463
flat angles C4'-P-C4' energy: -65.072
flat angles P-C4'-P energy: -33.087
tors. eta vs tors. theta energy: -87.651
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 94
Temperature: 0.983333
Total energy: -1042.412643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.412643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.719400 (E_RNA)
where:
Base-Base interactions energy: -763.313
where: short stacking energy: -273.107
Base-Backbone interact. energy: -1.916
local terms energy: -283.490825
where:
bonds (distance) C4'-P energy: -54.457
bonds (distance) P-C4' energy: -56.706
flat angles C4'-P-C4' energy: -52.267
flat angles P-C4'-P energy: -44.154
tors. eta vs tors. theta energy: -75.907
Dist. restrs. and SS energy: 6.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 94
Temperature: 1.044444
Total energy: -989.730972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.730972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.901018 (E_RNA)
where:
Base-Base interactions energy: -708.160
where: short stacking energy: -277.564
Base-Backbone interact. energy: -2.014
local terms energy: -282.727243
where:
bonds (distance) C4'-P energy: -47.756
bonds (distance) P-C4' energy: -60.744
flat angles C4'-P-C4' energy: -55.891
flat angles P-C4'-P energy: -37.207
tors. eta vs tors. theta energy: -81.130
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: 6, replica: 3
=====================================
Write number: 94
Temperature: 1.105556
Total energy: -1006.946377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.946377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.190051 (E_RNA)
where:
Base-Base interactions energy: -748.769
where: short stacking energy: -297.158
Base-Backbone interact. energy: -3.894
local terms energy: -262.527017
where:
bonds (distance) C4'-P energy: -45.972
bonds (distance) P-C4' energy: -40.673
flat angles C4'-P-C4' energy: -58.377
flat angles P-C4'-P energy: -43.309
tors. eta vs tors. theta energy: -74.195
Dist. restrs. and SS energy: 8.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 94
Temperature: 1.166667
Total energy: -946.796701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.796701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.470395 (E_RNA)
where:
Base-Base interactions energy: -682.315
where: short stacking energy: -261.704
Base-Backbone interact. energy: -2.922
local terms energy: -269.233337
where:
bonds (distance) C4'-P energy: -39.875
bonds (distance) P-C4' energy: -53.850
flat angles C4'-P-C4' energy: -62.971
flat angles P-C4'-P energy: -44.098
tors. eta vs tors. theta energy: -68.439
Dist. restrs. and SS energy: 7.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 94
Temperature: 1.227778
Total energy: -904.184625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.184625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.451729 (E_RNA)
where:
Base-Base interactions energy: -658.652
where: short stacking energy: -254.651
Base-Backbone interact. energy: 4.049
local terms energy: -252.848459
where:
bonds (distance) C4'-P energy: -49.743
bonds (distance) P-C4' energy: -39.995
flat angles C4'-P-C4' energy: -63.307
flat angles P-C4'-P energy: -31.781
tors. eta vs tors. theta energy: -68.023
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: 9, replica: 6
=====================================
Write number: 94
Temperature: 1.288889
Total energy: -824.763678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.763678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.624060 (E_RNA)
where:
Base-Base interactions energy: -591.669
where: short stacking energy: -223.335
Base-Backbone interact. energy: -0.403
local terms energy: -239.552164
where:
bonds (distance) C4'-P energy: -52.046
bonds (distance) P-C4' energy: -53.615
flat angles C4'-P-C4' energy: -45.039
flat angles P-C4'-P energy: -32.262
tors. eta vs tors. theta energy: -56.590
Dist. restrs. and SS energy: 6.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -805.438468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.438468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.874463 (E_RNA)
where:
Base-Base interactions energy: -589.561
where: short stacking energy: -222.303
Base-Backbone interact. energy: -0.947
local terms energy: -231.366576
where:
bonds (distance) C4'-P energy: -49.538
bonds (distance) P-C4' energy: -45.479
flat angles C4'-P-C4' energy: -45.213
flat angles P-C4'-P energy: -35.650
tors. eta vs tors. theta energy: -55.486
Dist. restrs. and SS energy: 16.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 95
Temperature: 0.800000
Total energy: -1152.149080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.149080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.762835 (E_RNA)
where:
Base-Base interactions energy: -826.042
where: short stacking energy: -320.563
Base-Backbone interact. energy: -0.546
local terms energy: -326.175010
where:
bonds (distance) C4'-P energy: -56.857
bonds (distance) P-C4' energy: -63.460
flat angles C4'-P-C4' energy: -68.883
flat angles P-C4'-P energy: -51.942
tors. eta vs tors. theta energy: -85.033
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: 2, replica: 1
=====================================
Write number: 95
Temperature: 0.861111
Total energy: -1099.957266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.957266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.358865 (E_RNA)
where:
Base-Base interactions energy: -802.974
where: short stacking energy: -317.723
Base-Backbone interact. energy: -2.450
local terms energy: -298.934861
where:
bonds (distance) C4'-P energy: -52.975
bonds (distance) P-C4' energy: -54.589
flat angles C4'-P-C4' energy: -62.664
flat angles P-C4'-P energy: -43.856
tors. eta vs tors. theta energy: -84.851
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: 3, replica: 2
=====================================
Write number: 95
Temperature: 0.922222
Total energy: -1070.111360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.111360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.998899 (E_RNA)
where:
Base-Base interactions energy: -765.272
where: short stacking energy: -290.205
Base-Backbone interact. energy: -1.867
local terms energy: -303.860047
where:
bonds (distance) C4'-P energy: -55.731
bonds (distance) P-C4' energy: -53.613
flat angles C4'-P-C4' energy: -67.024
flat angles P-C4'-P energy: -43.871
tors. eta vs tors. theta energy: -83.621
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 95
Temperature: 0.983333
Total energy: -1028.878965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.878965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.150032 (E_RNA)
where:
Base-Base interactions energy: -751.698
where: short stacking energy: -278.231
Base-Backbone interact. energy: -0.787
local terms energy: -286.664741
where:
bonds (distance) C4'-P energy: -54.325
bonds (distance) P-C4' energy: -57.601
flat angles C4'-P-C4' energy: -60.504
flat angles P-C4'-P energy: -43.478
tors. eta vs tors. theta energy: -70.757
Dist. restrs. and SS energy: 10.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 95
Temperature: 1.044444
Total energy: -1016.489253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.489253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.975817 (E_RNA)
where:
Base-Base interactions energy: -725.326
where: short stacking energy: -279.212
Base-Backbone interact. energy: -2.345
local terms energy: -291.305314
where:
bonds (distance) C4'-P energy: -53.967
bonds (distance) P-C4' energy: -55.617
flat angles C4'-P-C4' energy: -64.904
flat angles P-C4'-P energy: -38.318
tors. eta vs tors. theta energy: -78.499
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 95
Temperature: 1.105556
Total energy: -1004.311962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.311962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.590801 (E_RNA)
where:
Base-Base interactions energy: -739.785
where: short stacking energy: -277.634
Base-Backbone interact. energy: -0.156
local terms energy: -274.649757
where:
bonds (distance) C4'-P energy: -50.729
bonds (distance) P-C4' energy: -48.071
flat angles C4'-P-C4' energy: -60.064
flat angles P-C4'-P energy: -42.808
tors. eta vs tors. theta energy: -72.978
Dist. restrs. and SS energy: 10.279 (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: 7
=====================================
Write number: 95
Temperature: 1.166667
Total energy: -941.199339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.199339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.329312 (E_RNA)
where:
Base-Base interactions energy: -691.570
where: short stacking energy: -265.129
Base-Backbone interact. energy: -1.651
local terms energy: -251.108207
where:
bonds (distance) C4'-P energy: -47.360
bonds (distance) P-C4' energy: -44.766
flat angles C4'-P-C4' energy: -61.284
flat angles P-C4'-P energy: -35.940
tors. eta vs tors. theta energy: -61.758
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: 8, replica: 10
=====================================
Write number: 95
Temperature: 1.227778
Total energy: -930.667667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.667667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.238292 (E_RNA)
where:
Base-Base interactions energy: -689.634
where: short stacking energy: -252.786
Base-Backbone interact. energy: 3.750
local terms energy: -248.354281
where:
bonds (distance) C4'-P energy: -50.862
bonds (distance) P-C4' energy: -44.804
flat angles C4'-P-C4' energy: -59.255
flat angles P-C4'-P energy: -35.350
tors. eta vs tors. theta energy: -58.083
Dist. restrs. and SS energy: 3.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 95
Temperature: 1.288889
Total energy: -834.021998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.021998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.310634 (E_RNA)
where:
Base-Base interactions energy: -595.301
where: short stacking energy: -225.639
Base-Backbone interact. energy: 2.976
local terms energy: -250.986013
where:
bonds (distance) C4'-P energy: -44.905
bonds (distance) P-C4' energy: -54.697
flat angles C4'-P-C4' energy: -59.369
flat angles P-C4'-P energy: -31.217
tors. eta vs tors. theta energy: -60.798
Dist. restrs. and SS energy: 9.289 (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: 8
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -841.122067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.122067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.483252 (E_RNA)
where:
Base-Base interactions energy: -594.870
where: short stacking energy: -233.533
Base-Backbone interact. energy: 3.085
local terms energy: -254.698408
where:
bonds (distance) C4'-P energy: -50.143
bonds (distance) P-C4' energy: -44.074
flat angles C4'-P-C4' energy: -55.217
flat angles P-C4'-P energy: -38.187
tors. eta vs tors. theta energy: -67.077
Dist. restrs. and SS energy: 5.361 (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: 5
=====================================
Write number: 96
Temperature: 0.800000
Total energy: -1145.847425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.847425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.346989 (E_RNA)
where:
Base-Base interactions energy: -830.588
where: short stacking energy: -315.063
Base-Backbone interact. energy: -0.720
local terms energy: -315.039530
where:
bonds (distance) C4'-P energy: -57.792
bonds (distance) P-C4' energy: -60.339
flat angles C4'-P-C4' energy: -70.104
flat angles P-C4'-P energy: -44.134
tors. eta vs tors. theta energy: -82.672
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: 1
=====================================
Write number: 96
Temperature: 0.861111
Total energy: -1117.565498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.565498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.361492 (E_RNA)
where:
Base-Base interactions energy: -807.355
where: short stacking energy: -304.737
Base-Backbone interact. energy: -2.032
local terms energy: -308.975341
where:
bonds (distance) C4'-P energy: -61.817
bonds (distance) P-C4' energy: -54.060
flat angles C4'-P-C4' energy: -62.349
flat angles P-C4'-P energy: -46.212
tors. eta vs tors. theta energy: -84.538
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: 3, replica: 2
=====================================
Write number: 96
Temperature: 0.922222
Total energy: -1070.444774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.444774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.262863 (E_RNA)
where:
Base-Base interactions energy: -767.212
where: short stacking energy: -308.209
Base-Backbone interact. energy: 1.618
local terms energy: -305.668341
where:
bonds (distance) C4'-P energy: -53.551
bonds (distance) P-C4' energy: -56.483
flat angles C4'-P-C4' energy: -69.350
flat angles P-C4'-P energy: -42.742
tors. eta vs tors. theta energy: -83.542
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: 4
=====================================
Write number: 96
Temperature: 0.983333
Total energy: -1031.231545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.231545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.229754 (E_RNA)
where:
Base-Base interactions energy: -757.250
where: short stacking energy: -273.565
Base-Backbone interact. energy: -0.962
local terms energy: -279.017762
where:
bonds (distance) C4'-P energy: -46.947
bonds (distance) P-C4' energy: -62.795
flat angles C4'-P-C4' energy: -64.417
flat angles P-C4'-P energy: -33.693
tors. eta vs tors. theta energy: -71.166
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: 5, replica: 9
=====================================
Write number: 96
Temperature: 1.044444
Total energy: -1015.703704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.703704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.920104 (E_RNA)
where:
Base-Base interactions energy: -742.819
where: short stacking energy: -285.758
Base-Backbone interact. energy: -1.083
local terms energy: -273.017752
where:
bonds (distance) C4'-P energy: -52.227
bonds (distance) P-C4' energy: -48.738
flat angles C4'-P-C4' energy: -58.900
flat angles P-C4'-P energy: -42.906
tors. eta vs tors. theta energy: -70.247
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: 3
=====================================
Write number: 96
Temperature: 1.105556
Total energy: -985.759721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.759721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.688363 (E_RNA)
where:
Base-Base interactions energy: -713.002
where: short stacking energy: -273.756
Base-Backbone interact. energy: 1.655
local terms energy: -277.341815
where:
bonds (distance) C4'-P energy: -45.565
bonds (distance) P-C4' energy: -53.461
flat angles C4'-P-C4' energy: -59.724
flat angles P-C4'-P energy: -46.228
tors. eta vs tors. theta energy: -72.364
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: 7, replica: 10
=====================================
Write number: 96
Temperature: 1.166667
Total energy: -945.984246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.984246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.952384 (E_RNA)
where:
Base-Base interactions energy: -685.279
where: short stacking energy: -262.190
Base-Backbone interact. energy: -1.663
local terms energy: -262.010899
where:
bonds (distance) C4'-P energy: -42.577
bonds (distance) P-C4' energy: -53.958
flat angles C4'-P-C4' energy: -63.007
flat angles P-C4'-P energy: -37.264
tors. eta vs tors. theta energy: -65.205
Dist. restrs. and SS energy: 2.968 (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: 96
Temperature: 1.227778
Total energy: -923.250733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.250733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.360464 (E_RNA)
where:
Base-Base interactions energy: -671.476
where: short stacking energy: -259.405
Base-Backbone interact. energy: -2.671
local terms energy: -252.214032
where:
bonds (distance) C4'-P energy: -34.381
bonds (distance) P-C4' energy: -46.856
flat angles C4'-P-C4' energy: -61.639
flat angles P-C4'-P energy: -40.696
tors. eta vs tors. theta energy: -68.641
Dist. restrs. and SS energy: 3.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 96
Temperature: 1.288889
Total energy: -855.178192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.178192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.851309 (E_RNA)
where:
Base-Base interactions energy: -632.689
where: short stacking energy: -256.294
Base-Backbone interact. energy: 9.986
local terms energy: -249.148403
where:
bonds (distance) C4'-P energy: -35.909
bonds (distance) P-C4' energy: -47.668
flat angles C4'-P-C4' energy: -58.466
flat angles P-C4'-P energy: -36.724
tors. eta vs tors. theta energy: -70.382
Dist. restrs. and SS energy: 16.673 (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: 8
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -856.479624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.479624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.722813 (E_RNA)
where:
Base-Base interactions energy: -611.221
where: short stacking energy: -244.568
Base-Backbone interact. energy: 1.120
local terms energy: -255.621378
where:
bonds (distance) C4'-P energy: -51.339
bonds (distance) P-C4' energy: -55.522
flat angles C4'-P-C4' energy: -56.152
flat angles P-C4'-P energy: -29.744
tors. eta vs tors. theta energy: -62.866
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: 1, replica: 5
=====================================
Write number: 97
Temperature: 0.800000
Total energy: -1157.538343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.538343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.938052 (E_RNA)
where:
Base-Base interactions energy: -829.768
where: short stacking energy: -323.768
Base-Backbone interact. energy: -0.666
local terms energy: -327.503716
where:
bonds (distance) C4'-P energy: -60.257
bonds (distance) P-C4' energy: -60.529
flat angles C4'-P-C4' energy: -70.274
flat angles P-C4'-P energy: -49.458
tors. eta vs tors. theta energy: -86.985
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: 1
=====================================
Write number: 97
Temperature: 0.861111
Total energy: -1103.989391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.989391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.726145 (E_RNA)
where:
Base-Base interactions energy: -789.194
where: short stacking energy: -298.672
Base-Backbone interact. energy: -3.097
local terms energy: -312.435573
where:
bonds (distance) C4'-P energy: -52.471
bonds (distance) P-C4' energy: -61.209
flat angles C4'-P-C4' energy: -66.339
flat angles P-C4'-P energy: -48.846
tors. eta vs tors. theta energy: -83.570
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 97
Temperature: 0.922222
Total energy: -1066.765165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.765165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.158340 (E_RNA)
where:
Base-Base interactions energy: -770.752
where: short stacking energy: -283.726
Base-Backbone interact. energy: 2.353
local terms energy: -298.759569
where:
bonds (distance) C4'-P energy: -60.322
bonds (distance) P-C4' energy: -54.729
flat angles C4'-P-C4' energy: -58.690
flat angles P-C4'-P energy: -45.958
tors. eta vs tors. theta energy: -79.060
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 97
Temperature: 0.983333
Total energy: -1045.358006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.358006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.029706 (E_RNA)
where:
Base-Base interactions energy: -760.718
where: short stacking energy: -273.010
Base-Backbone interact. energy: -2.176
local terms energy: -289.135491
where:
bonds (distance) C4'-P energy: -54.653
bonds (distance) P-C4' energy: -64.810
flat angles C4'-P-C4' energy: -56.716
flat angles P-C4'-P energy: -40.686
tors. eta vs tors. theta energy: -72.271
Dist. restrs. and SS energy: 6.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 97
Temperature: 1.044444
Total energy: -1033.931324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.931324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.679763 (E_RNA)
where:
Base-Base interactions energy: -738.777
where: short stacking energy: -268.145
Base-Backbone interact. energy: 0.921
local terms energy: -297.823626
where:
bonds (distance) C4'-P energy: -59.430
bonds (distance) P-C4' energy: -61.509
flat angles C4'-P-C4' energy: -64.078
flat angles P-C4'-P energy: -38.668
tors. eta vs tors. theta energy: -74.138
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: 6, replica: 10
=====================================
Write number: 97
Temperature: 1.105556
Total energy: -955.969125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.969125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.608380 (E_RNA)
where:
Base-Base interactions energy: -697.231
where: short stacking energy: -263.221
Base-Backbone interact. energy: 3.126
local terms energy: -263.503664
where:
bonds (distance) C4'-P energy: -45.335
bonds (distance) P-C4' energy: -51.071
flat angles C4'-P-C4' energy: -58.013
flat angles P-C4'-P energy: -38.718
tors. eta vs tors. theta energy: -70.366
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 97
Temperature: 1.166667
Total energy: -970.653209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.653209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.172693 (E_RNA)
where:
Base-Base interactions energy: -688.564
where: short stacking energy: -260.720
Base-Backbone interact. energy: -2.005
local terms energy: -283.602964
where:
bonds (distance) C4'-P energy: -41.744
bonds (distance) P-C4' energy: -56.027
flat angles C4'-P-C4' energy: -60.029
flat angles P-C4'-P energy: -47.348
tors. eta vs tors. theta energy: -78.455
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 97
Temperature: 1.227778
Total energy: -974.669151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.669151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.352674 (E_RNA)
where:
Base-Base interactions energy: -701.844
where: short stacking energy: -284.357
Base-Backbone interact. energy: -2.096
local terms energy: -275.412753
where:
bonds (distance) C4'-P energy: -46.996
bonds (distance) P-C4' energy: -50.937
flat angles C4'-P-C4' energy: -64.766
flat angles P-C4'-P energy: -40.897
tors. eta vs tors. theta energy: -71.818
Dist. restrs. and SS energy: 4.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 97
Temperature: 1.288889
Total energy: -872.262976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.262976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.019520 (E_RNA)
where:
Base-Base interactions energy: -626.623
where: short stacking energy: -234.142
Base-Backbone interact. energy: 5.745
local terms energy: -260.142044
where:
bonds (distance) C4'-P energy: -58.565
bonds (distance) P-C4' energy: -50.934
flat angles C4'-P-C4' energy: -52.673
flat angles P-C4'-P energy: -30.655
tors. eta vs tors. theta energy: -67.316
Dist. restrs. and SS energy: 8.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -827.068557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.068557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.417570 (E_RNA)
where:
Base-Base interactions energy: -598.444
where: short stacking energy: -217.886
Base-Backbone interact. energy: 1.970
local terms energy: -234.943546
where:
bonds (distance) C4'-P energy: -36.551
bonds (distance) P-C4' energy: -45.369
flat angles C4'-P-C4' energy: -49.967
flat angles P-C4'-P energy: -42.328
tors. eta vs tors. theta energy: -60.728
Dist. restrs. and SS energy: 4.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 98
Temperature: 0.800000
Total energy: -1156.217835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.217835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.989828 (E_RNA)
where:
Base-Base interactions energy: -837.543
where: short stacking energy: -323.131
Base-Backbone interact. energy: -0.242
local terms energy: -319.205135
where:
bonds (distance) C4'-P energy: -57.431
bonds (distance) P-C4' energy: -60.759
flat angles C4'-P-C4' energy: -73.120
flat angles P-C4'-P energy: -43.549
tors. eta vs tors. theta energy: -84.346
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: 2, replica: 1
=====================================
Write number: 98
Temperature: 0.861111
Total energy: -1108.168389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.168389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.037098 (E_RNA)
where:
Base-Base interactions energy: -793.798
where: short stacking energy: -300.593
Base-Backbone interact. energy: -1.264
local terms energy: -313.974967
where:
bonds (distance) C4'-P energy: -68.702
bonds (distance) P-C4' energy: -58.694
flat angles C4'-P-C4' energy: -62.984
flat angles P-C4'-P energy: -41.586
tors. eta vs tors. theta energy: -82.009
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: 3, replica: 2
=====================================
Write number: 98
Temperature: 0.922222
Total energy: -1080.605540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.605540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.521349 (E_RNA)
where:
Base-Base interactions energy: -776.920
where: short stacking energy: -299.468
Base-Backbone interact. energy: 3.707
local terms energy: -308.308313
where:
bonds (distance) C4'-P energy: -63.226
bonds (distance) P-C4' energy: -56.600
flat angles C4'-P-C4' energy: -63.013
flat angles P-C4'-P energy: -40.759
tors. eta vs tors. theta energy: -84.711
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 98
Temperature: 0.983333
Total energy: -1035.841945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.841945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.236706 (E_RNA)
where:
Base-Base interactions energy: -749.378
where: short stacking energy: -277.872
Base-Backbone interact. energy: 3.301
local terms energy: -295.159969
where:
bonds (distance) C4'-P energy: -57.867
bonds (distance) P-C4' energy: -53.819
flat angles C4'-P-C4' energy: -63.890
flat angles P-C4'-P energy: -51.129
tors. eta vs tors. theta energy: -68.454
Dist. restrs. and SS energy: 5.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 98
Temperature: 1.044444
Total energy: -1019.783980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.783980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.039349 (E_RNA)
where:
Base-Base interactions energy: -737.880
where: short stacking energy: -264.556
Base-Backbone interact. energy: -0.378
local terms energy: -282.782223
where:
bonds (distance) C4'-P energy: -52.626
bonds (distance) P-C4' energy: -57.035
flat angles C4'-P-C4' energy: -57.518
flat angles P-C4'-P energy: -42.237
tors. eta vs tors. theta energy: -73.366
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 98
Temperature: 1.105556
Total energy: -981.344098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.344098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.780716 (E_RNA)
where:
Base-Base interactions energy: -711.119
where: short stacking energy: -267.758
Base-Backbone interact. energy: 1.038
local terms energy: -272.699714
where:
bonds (distance) C4'-P energy: -54.381
bonds (distance) P-C4' energy: -56.154
flat angles C4'-P-C4' energy: -55.257
flat angles P-C4'-P energy: -43.449
tors. eta vs tors. theta energy: -63.459
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 98
Temperature: 1.166667
Total energy: -991.316032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.316032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.609710 (E_RNA)
where:
Base-Base interactions energy: -732.805
where: short stacking energy: -288.378
Base-Backbone interact. energy: -0.797
local terms energy: -260.007846
where:
bonds (distance) C4'-P energy: -33.910
bonds (distance) P-C4' energy: -53.024
flat angles C4'-P-C4' energy: -55.557
flat angles P-C4'-P energy: -41.407
tors. eta vs tors. theta energy: -76.109
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: 7
=====================================
Write number: 98
Temperature: 1.227778
Total energy: -912.999195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.999195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.659735 (E_RNA)
where:
Base-Base interactions energy: -653.969
where: short stacking energy: -251.789
Base-Backbone interact. energy: -0.190
local terms energy: -267.500394
where:
bonds (distance) C4'-P energy: -54.241
bonds (distance) P-C4' energy: -49.384
flat angles C4'-P-C4' energy: -57.522
flat angles P-C4'-P energy: -39.282
tors. eta vs tors. theta energy: -67.072
Dist. restrs. and SS energy: 8.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 98
Temperature: 1.288889
Total energy: -872.416942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.416942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.441839 (E_RNA)
where:
Base-Base interactions energy: -643.836
where: short stacking energy: -253.856
Base-Backbone interact. energy: 1.406
local terms energy: -238.011770
where:
bonds (distance) C4'-P energy: -45.295
bonds (distance) P-C4' energy: -40.213
flat angles C4'-P-C4' energy: -55.310
flat angles P-C4'-P energy: -33.396
tors. eta vs tors. theta energy: -63.798
Dist. restrs. and SS energy: 8.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -839.419829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.419829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.423135 (E_RNA)
where:
Base-Base interactions energy: -615.419
where: short stacking energy: -230.102
Base-Backbone interact. energy: 1.466
local terms energy: -234.469936
where:
bonds (distance) C4'-P energy: -42.802
bonds (distance) P-C4' energy: -44.208
flat angles C4'-P-C4' energy: -45.903
flat angles P-C4'-P energy: -34.330
tors. eta vs tors. theta energy: -67.226
Dist. restrs. and SS energy: 9.003 (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: 5
=====================================
Write number: 99
Temperature: 0.800000
Total energy: -1156.404297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.404297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.048227 (E_RNA)
where:
Base-Base interactions energy: -821.086
where: short stacking energy: -312.884
Base-Backbone interact. energy: -0.731
local terms energy: -335.231413
where:
bonds (distance) C4'-P energy: -67.440
bonds (distance) P-C4' energy: -58.320
flat angles C4'-P-C4' energy: -69.462
flat angles P-C4'-P energy: -53.590
tors. eta vs tors. theta energy: -86.421
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 99
Temperature: 0.861111
Total energy: -1114.651331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.651331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.001662 (E_RNA)
where:
Base-Base interactions energy: -812.330
where: short stacking energy: -314.717
Base-Backbone interact. energy: -2.204
local terms energy: -302.467062
where:
bonds (distance) C4'-P energy: -57.660
bonds (distance) P-C4' energy: -57.326
flat angles C4'-P-C4' energy: -62.714
flat angles P-C4'-P energy: -38.880
tors. eta vs tors. theta energy: -85.886
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 99
Temperature: 0.922222
Total energy: -1078.968209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.968209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.878912 (E_RNA)
where:
Base-Base interactions energy: -779.073
where: short stacking energy: -297.087
Base-Backbone interact. energy: 0.776
local terms energy: -304.581356
where:
bonds (distance) C4'-P energy: -52.547
bonds (distance) P-C4' energy: -57.206
flat angles C4'-P-C4' energy: -67.541
flat angles P-C4'-P energy: -49.981
tors. eta vs tors. theta energy: -77.306
Dist. restrs. and SS energy: 3.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 99
Temperature: 0.983333
Total energy: -1040.178401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.178401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.697608 (E_RNA)
where:
Base-Base interactions energy: -770.284
where: short stacking energy: -284.685
Base-Backbone interact. energy: 0.341
local terms energy: -277.754614
where:
bonds (distance) C4'-P energy: -50.432
bonds (distance) P-C4' energy: -51.987
flat angles C4'-P-C4' energy: -63.508
flat angles P-C4'-P energy: -40.670
tors. eta vs tors. theta energy: -71.158
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: 5, replica: 9
=====================================
Write number: 99
Temperature: 1.044444
Total energy: -1008.476603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.476603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.804623 (E_RNA)
where:
Base-Base interactions energy: -733.658
where: short stacking energy: -290.392
Base-Backbone interact. energy: 0.924
local terms energy: -277.071291
where:
bonds (distance) C4'-P energy: -53.004
bonds (distance) P-C4' energy: -50.605
flat angles C4'-P-C4' energy: -62.740
flat angles P-C4'-P energy: -39.257
tors. eta vs tors. theta energy: -71.466
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 99
Temperature: 1.105556
Total energy: -998.839744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.839744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.540318 (E_RNA)
where:
Base-Base interactions energy: -732.631
where: short stacking energy: -273.797
Base-Backbone interact. energy: -2.397
local terms energy: -268.513266
where:
bonds (distance) C4'-P energy: -40.643
bonds (distance) P-C4' energy: -50.483
flat angles C4'-P-C4' energy: -60.693
flat angles P-C4'-P energy: -42.396
tors. eta vs tors. theta energy: -74.299
Dist. restrs. and SS energy: 4.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 99
Temperature: 1.166667
Total energy: -956.809659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.809659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.488401 (E_RNA)
where:
Base-Base interactions energy: -684.850
where: short stacking energy: -249.981
Base-Backbone interact. energy: 1.892
local terms energy: -274.530424
where:
bonds (distance) C4'-P energy: -56.834
bonds (distance) P-C4' energy: -50.366
flat angles C4'-P-C4' energy: -61.544
flat angles P-C4'-P energy: -36.267
tors. eta vs tors. theta energy: -69.519
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: 8, replica: 6
=====================================
Write number: 99
Temperature: 1.227778
Total energy: -907.263521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.263521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.795494 (E_RNA)
where:
Base-Base interactions energy: -647.117
where: short stacking energy: -244.020
Base-Backbone interact. energy: 5.642
local terms energy: -273.320448
where:
bonds (distance) C4'-P energy: -51.893
bonds (distance) P-C4' energy: -50.497
flat angles C4'-P-C4' energy: -56.603
flat angles P-C4'-P energy: -39.930
tors. eta vs tors. theta energy: -74.397
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: 9, replica: 7
=====================================
Write number: 99
Temperature: 1.288889
Total energy: -905.429967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.429967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.633666 (E_RNA)
where:
Base-Base interactions energy: -653.982
where: short stacking energy: -253.546
Base-Backbone interact. energy: -1.256
local terms energy: -253.395477
where:
bonds (distance) C4'-P energy: -50.051
bonds (distance) P-C4' energy: -55.839
flat angles C4'-P-C4' energy: -50.210
flat angles P-C4'-P energy: -28.932
tors. eta vs tors. theta energy: -68.364
Dist. restrs. and SS energy: 3.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -831.966640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.966640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.211315 (E_RNA)
where:
Base-Base interactions energy: -603.762
where: short stacking energy: -236.519
Base-Backbone interact. energy: -1.085
local terms energy: -239.364347
where:
bonds (distance) C4'-P energy: -32.620
bonds (distance) P-C4' energy: -47.949
flat angles C4'-P-C4' energy: -58.578
flat angles P-C4'-P energy: -25.272
tors. eta vs tors. theta energy: -74.945
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: 5
=====================================
Write number: 100
Temperature: 0.800000
Total energy: -1149.906431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.906431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.337479 (E_RNA)
where:
Base-Base interactions energy: -823.395
where: short stacking energy: -310.342
Base-Backbone interact. energy: -1.367
local terms energy: -325.576100
where:
bonds (distance) C4'-P energy: -63.202
bonds (distance) P-C4' energy: -65.913
flat angles C4'-P-C4' energy: -67.616
flat angles P-C4'-P energy: -41.901
tors. eta vs tors. theta energy: -86.945
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 100
Temperature: 0.861111
Total energy: -1099.373918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.373918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.947933 (E_RNA)
where:
Base-Base interactions energy: -791.383
where: short stacking energy: -315.660
Base-Backbone interact. energy: -2.600
local terms energy: -306.965312
where:
bonds (distance) C4'-P energy: -54.377
bonds (distance) P-C4' energy: -58.001
flat angles C4'-P-C4' energy: -61.111
flat angles P-C4'-P energy: -47.633
tors. eta vs tors. theta energy: -85.843
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 100
Temperature: 0.922222
Total energy: -1091.771461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.771461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.739468 (E_RNA)
where:
Base-Base interactions energy: -777.675
where: short stacking energy: -297.978
Base-Backbone interact. energy: 0.249
local terms energy: -317.313815
where:
bonds (distance) C4'-P energy: -54.811
bonds (distance) P-C4' energy: -66.983
flat angles C4'-P-C4' energy: -62.551
flat angles P-C4'-P energy: -49.130
tors. eta vs tors. theta energy: -83.838
Dist. restrs. and SS energy: 2.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 100
Temperature: 0.983333
Total energy: -1030.550422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.550422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.662122 (E_RNA)
where:
Base-Base interactions energy: -747.494
where: short stacking energy: -280.072
Base-Backbone interact. energy: -1.299
local terms energy: -285.868605
where:
bonds (distance) C4'-P energy: -60.940
bonds (distance) P-C4' energy: -48.690
flat angles C4'-P-C4' energy: -68.531
flat angles P-C4'-P energy: -37.331
tors. eta vs tors. theta energy: -70.375
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: 5, replica: 3
=====================================
Write number: 100
Temperature: 1.044444
Total energy: -1013.161481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.161481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.778975 (E_RNA)
where:
Base-Base interactions energy: -741.437
where: short stacking energy: -287.088
Base-Backbone interact. energy: -1.334
local terms energy: -274.008076
where:
bonds (distance) C4'-P energy: -39.388
bonds (distance) P-C4' energy: -54.133
flat angles C4'-P-C4' energy: -59.077
flat angles P-C4'-P energy: -46.840
tors. eta vs tors. theta energy: -74.571
Dist. restrs. and SS energy: 3.617 (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: 9
=====================================
Write number: 100
Temperature: 1.105556
Total energy: -992.770079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.770079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.907401 (E_RNA)
where:
Base-Base interactions energy: -710.779
where: short stacking energy: -261.252
Base-Backbone interact. energy: -2.141
local terms energy: -281.987466
where:
bonds (distance) C4'-P energy: -53.114
bonds (distance) P-C4' energy: -53.552
flat angles C4'-P-C4' energy: -64.991
flat angles P-C4'-P energy: -40.133
tors. eta vs tors. theta energy: -70.197
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 100
Temperature: 1.166667
Total energy: -945.084235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.084235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.862787 (E_RNA)
where:
Base-Base interactions energy: -696.988
where: short stacking energy: -265.446
Base-Backbone interact. energy: 3.714
local terms energy: -253.589741
where:
bonds (distance) C4'-P energy: -48.657
bonds (distance) P-C4' energy: -51.715
flat angles C4'-P-C4' energy: -55.916
flat angles P-C4'-P energy: -31.997
tors. eta vs tors. theta energy: -65.305
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: 8, replica: 6
=====================================
Write number: 100
Temperature: 1.227778
Total energy: -914.700320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.700320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.854922 (E_RNA)
where:
Base-Base interactions energy: -660.401
where: short stacking energy: -258.759
Base-Backbone interact. energy: 1.816
local terms energy: -262.269656
where:
bonds (distance) C4'-P energy: -45.200
bonds (distance) P-C4' energy: -49.834
flat angles C4'-P-C4' energy: -61.890
flat angles P-C4'-P energy: -36.398
tors. eta vs tors. theta energy: -68.948
Dist. restrs. and SS energy: 6.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 100
Temperature: 1.288889
Total energy: -895.997044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.997044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.440743 (E_RNA)
where:
Base-Base interactions energy: -656.623
where: short stacking energy: -253.082
Base-Backbone interact. energy: 2.222
local terms energy: -250.039876
where:
bonds (distance) C4'-P energy: -34.574
bonds (distance) P-C4' energy: -49.097
flat angles C4'-P-C4' energy: -62.838
flat angles P-C4'-P energy: -35.735
tors. eta vs tors. theta energy: -67.796
Dist. restrs. and SS energy: 8.444 (S_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: 100
Temperature: 1.350000
Total energy: -819.384087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.384087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.313161 (E_RNA)
where:
Base-Base interactions energy: -609.570
where: short stacking energy: -231.065
Base-Backbone interact. energy: 0.995
local terms energy: -223.737922
where:
bonds (distance) C4'-P energy: -37.236
bonds (distance) P-C4' energy: -49.387
flat angles C4'-P-C4' energy: -47.545
flat angles P-C4'-P energy: -32.506
tors. eta vs tors. theta energy: -57.064
Dist. restrs. and SS energy: 12.929 (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: 5
=====================================
Write number: 101
Temperature: 0.800000
Total energy: -1151.070841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.070841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.029340 (E_RNA)
where:
Base-Base interactions energy: -818.443
where: short stacking energy: -313.731
Base-Backbone interact. energy: -0.672
local terms energy: -332.914733
where:
bonds (distance) C4'-P energy: -65.022
bonds (distance) P-C4' energy: -59.033
flat angles C4'-P-C4' energy: -76.165
flat angles P-C4'-P energy: -46.873
tors. eta vs tors. theta energy: -85.822
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: 2, replica: 1
=====================================
Write number: 101
Temperature: 0.861111
Total energy: -1115.696690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.696690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.217825 (E_RNA)
where:
Base-Base interactions energy: -810.785
where: short stacking energy: -311.454
Base-Backbone interact. energy: -1.436
local terms energy: -303.997361
where:
bonds (distance) C4'-P energy: -56.652
bonds (distance) P-C4' energy: -55.215
flat angles C4'-P-C4' energy: -64.618
flat angles P-C4'-P energy: -40.553
tors. eta vs tors. theta energy: -86.958
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: 3, replica: 2
=====================================
Write number: 101
Temperature: 0.922222
Total energy: -1091.951902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.951902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.703898 (E_RNA)
where:
Base-Base interactions energy: -780.416
where: short stacking energy: -299.350
Base-Backbone interact. energy: -1.426
local terms energy: -310.861915
where:
bonds (distance) C4'-P energy: -55.442
bonds (distance) P-C4' energy: -61.394
flat angles C4'-P-C4' energy: -61.213
flat angles P-C4'-P energy: -45.822
tors. eta vs tors. theta energy: -86.991
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 101
Temperature: 0.983333
Total energy: -1054.526835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.526835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.362949 (E_RNA)
where:
Base-Base interactions energy: -770.596
where: short stacking energy: -299.461
Base-Backbone interact. energy: -2.828
local terms energy: -285.938919
where:
bonds (distance) C4'-P energy: -50.218
bonds (distance) P-C4' energy: -58.263
flat angles C4'-P-C4' energy: -60.563
flat angles P-C4'-P energy: -38.254
tors. eta vs tors. theta energy: -78.640
Dist. restrs. and SS energy: 4.836 (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: 4
=====================================
Write number: 101
Temperature: 1.044444
Total energy: -996.379114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.379114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.256740 (E_RNA)
where:
Base-Base interactions energy: -731.791
where: short stacking energy: -269.438
Base-Backbone interact. energy: -1.639
local terms energy: -273.827451
where:
bonds (distance) C4'-P energy: -56.161
bonds (distance) P-C4' energy: -52.228
flat angles C4'-P-C4' energy: -60.581
flat angles P-C4'-P energy: -35.629
tors. eta vs tors. theta energy: -69.228
Dist. restrs. and SS energy: 10.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 101
Temperature: 1.105556
Total energy: -1009.783446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.783446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.723928 (E_RNA)
where:
Base-Base interactions energy: -744.008
where: short stacking energy: -288.555
Base-Backbone interact. energy: 0.457
local terms energy: -271.173325
where:
bonds (distance) C4'-P energy: -47.260
bonds (distance) P-C4' energy: -50.648
flat angles C4'-P-C4' energy: -50.023
flat angles P-C4'-P energy: -39.479
tors. eta vs tors. theta energy: -83.763
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: 7, replica: 10
=====================================
Write number: 101
Temperature: 1.166667
Total energy: -964.514647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.514647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.282057 (E_RNA)
where:
Base-Base interactions energy: -710.218
where: short stacking energy: -270.638
Base-Backbone interact. energy: 3.643
local terms energy: -258.706289
where:
bonds (distance) C4'-P energy: -51.981
bonds (distance) P-C4' energy: -44.652
flat angles C4'-P-C4' energy: -58.785
flat angles P-C4'-P energy: -39.966
tors. eta vs tors. theta energy: -63.322
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 101
Temperature: 1.227778
Total energy: -899.539959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.539959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.925427 (E_RNA)
where:
Base-Base interactions energy: -656.550
where: short stacking energy: -247.359
Base-Backbone interact. energy: 0.405
local terms energy: -246.780557
where:
bonds (distance) C4'-P energy: -39.265
bonds (distance) P-C4' energy: -56.122
flat angles C4'-P-C4' energy: -53.764
flat angles P-C4'-P energy: -37.205
tors. eta vs tors. theta energy: -60.425
Dist. restrs. and SS energy: 3.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 101
Temperature: 1.288889
Total energy: -881.251920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.251920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.430299 (E_RNA)
where:
Base-Base interactions energy: -642.394
where: short stacking energy: -251.188
Base-Backbone interact. energy: 2.562
local terms energy: -247.598486
where:
bonds (distance) C4'-P energy: -37.064
bonds (distance) P-C4' energy: -45.670
flat angles C4'-P-C4' energy: -54.997
flat angles P-C4'-P energy: -42.830
tors. eta vs tors. theta energy: -67.038
Dist. restrs. and SS energy: 6.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -821.000879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.000879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.499994 (E_RNA)
where:
Base-Base interactions energy: -573.880
where: short stacking energy: -220.645
Base-Backbone interact. energy: -1.202
local terms energy: -261.418051
where:
bonds (distance) C4'-P energy: -54.439
bonds (distance) P-C4' energy: -55.936
flat angles C4'-P-C4' energy: -55.613
flat angles P-C4'-P energy: -38.991
tors. eta vs tors. theta energy: -56.439
Dist. restrs. and SS energy: 15.499 (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: 5
=====================================
Write number: 102
Temperature: 0.800000
Total energy: -1160.003195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.003195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.419258 (E_RNA)
where:
Base-Base interactions energy: -836.322
where: short stacking energy: -319.677
Base-Backbone interact. energy: 0.160
local terms energy: -324.257261
where:
bonds (distance) C4'-P energy: -62.564
bonds (distance) P-C4' energy: -61.565
flat angles C4'-P-C4' energy: -69.497
flat angles P-C4'-P energy: -43.323
tors. eta vs tors. theta energy: -87.309
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: 1
=====================================
Write number: 102
Temperature: 0.861111
Total energy: -1127.260598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.260598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.925043 (E_RNA)
where:
Base-Base interactions energy: -813.790
where: short stacking energy: -318.298
Base-Backbone interact. energy: -1.607
local terms energy: -312.528026
where:
bonds (distance) C4'-P energy: -46.114
bonds (distance) P-C4' energy: -63.296
flat angles C4'-P-C4' energy: -68.306
flat angles P-C4'-P energy: -49.505
tors. eta vs tors. theta energy: -85.307
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: 102
Temperature: 0.922222
Total energy: -1083.903137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.903137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.388875 (E_RNA)
where:
Base-Base interactions energy: -775.656
where: short stacking energy: -300.816
Base-Backbone interact. energy: 2.291
local terms energy: -311.023092
where:
bonds (distance) C4'-P energy: -55.615
bonds (distance) P-C4' energy: -61.912
flat angles C4'-P-C4' energy: -68.582
flat angles P-C4'-P energy: -44.293
tors. eta vs tors. theta energy: -80.622
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: 102
Temperature: 0.983333
Total energy: -1040.037870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.037870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.081583 (E_RNA)
where:
Base-Base interactions energy: -745.948
where: short stacking energy: -292.530
Base-Backbone interact. energy: -4.209
local terms energy: -293.924092
where:
bonds (distance) C4'-P energy: -53.505
bonds (distance) P-C4' energy: -53.418
flat angles C4'-P-C4' energy: -64.650
flat angles P-C4'-P energy: -45.009
tors. eta vs tors. theta energy: -77.341
Dist. restrs. and SS energy: 4.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 102
Temperature: 1.044444
Total energy: -1016.466021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.466021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.332828 (E_RNA)
where:
Base-Base interactions energy: -740.891
where: short stacking energy: -281.621
Base-Backbone interact. energy: -3.168
local terms energy: -282.273427
where:
bonds (distance) C4'-P energy: -55.301
bonds (distance) P-C4' energy: -56.334
flat angles C4'-P-C4' energy: -62.218
flat angles P-C4'-P energy: -42.728
tors. eta vs tors. theta energy: -65.692
Dist. restrs. and SS energy: 9.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 102
Temperature: 1.105556
Total energy: -997.807495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.807495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.364997 (E_RNA)
where:
Base-Base interactions energy: -726.952
where: short stacking energy: -273.008
Base-Backbone interact. energy: -2.226
local terms energy: -271.187673
where:
bonds (distance) C4'-P energy: -51.398
bonds (distance) P-C4' energy: -47.666
flat angles C4'-P-C4' energy: -59.000
flat angles P-C4'-P energy: -47.155
tors. eta vs tors. theta energy: -65.969
Dist. restrs. and SS energy: 2.558 (S_DIST_RNA)
chem. 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: 1.166667
Total energy: -946.463834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.463834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.419658 (E_RNA)
where:
Base-Base interactions energy: -672.186
where: short stacking energy: -259.804
Base-Backbone interact. energy: -1.047
local terms energy: -276.186310
where:
bonds (distance) C4'-P energy: -53.584
bonds (distance) P-C4' energy: -49.977
flat angles C4'-P-C4' energy: -57.695
flat angles P-C4'-P energy: -45.366
tors. eta vs tors. theta energy: -69.564
Dist. restrs. and SS energy: 2.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 102
Temperature: 1.227778
Total energy: -933.287463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.287463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.661253 (E_RNA)
where:
Base-Base interactions energy: -665.504
where: short stacking energy: -252.122
Base-Backbone interact. energy: -1.952
local terms energy: -268.205877
where:
bonds (distance) C4'-P energy: -55.313
bonds (distance) P-C4' energy: -56.176
flat angles C4'-P-C4' energy: -56.228
flat angles P-C4'-P energy: -38.903
tors. eta vs tors. theta energy: -61.585
Dist. restrs. and SS energy: 2.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 102
Temperature: 1.288889
Total energy: -888.307960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.307960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.781522 (E_RNA)
where:
Base-Base interactions energy: -659.078
where: short stacking energy: -247.136
Base-Backbone interact. energy: -0.851
local terms energy: -234.852179
where:
bonds (distance) C4'-P energy: -38.426
bonds (distance) P-C4' energy: -53.116
flat angles C4'-P-C4' energy: -49.479
flat angles P-C4'-P energy: -34.352
tors. eta vs tors. theta energy: -59.479
Dist. restrs. and SS energy: 6.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -828.688145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.688145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.054803 (E_RNA)
where:
Base-Base interactions energy: -592.735
where: short stacking energy: -231.294
Base-Backbone interact. energy: 0.226
local terms energy: -245.545346
where:
bonds (distance) C4'-P energy: -45.065
bonds (distance) P-C4' energy: -44.536
flat angles C4'-P-C4' energy: -61.176
flat angles P-C4'-P energy: -30.741
tors. eta vs tors. theta energy: -64.028
Dist. restrs. and SS energy: 9.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 103
Temperature: 0.800000
Total energy: -1157.995070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.995070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.470418 (E_RNA)
where:
Base-Base interactions energy: -833.431
where: short stacking energy: -312.302
Base-Backbone interact. energy: -0.692
local terms energy: -324.348216
where:
bonds (distance) C4'-P energy: -58.470
bonds (distance) P-C4' energy: -56.313
flat angles C4'-P-C4' energy: -71.172
flat angles P-C4'-P energy: -50.248
tors. eta vs tors. theta energy: -88.145
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 103
Temperature: 0.861111
Total energy: -1094.421219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.421219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.431863 (E_RNA)
where:
Base-Base interactions energy: -794.145
where: short stacking energy: -310.412
Base-Backbone interact. energy: 0.560
local terms energy: -301.846419
where:
bonds (distance) C4'-P energy: -56.112
bonds (distance) P-C4' energy: -67.753
flat angles C4'-P-C4' energy: -58.911
flat angles P-C4'-P energy: -35.770
tors. eta vs tors. theta energy: -83.300
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 103
Temperature: 0.922222
Total energy: -1084.548257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.548257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.987793 (E_RNA)
where:
Base-Base interactions energy: -776.433
where: short stacking energy: -305.755
Base-Backbone interact. energy: -0.740
local terms energy: -311.815266
where:
bonds (distance) C4'-P energy: -59.327
bonds (distance) P-C4' energy: -57.894
flat angles C4'-P-C4' energy: -73.018
flat angles P-C4'-P energy: -35.960
tors. eta vs tors. theta energy: -85.617
Dist. restrs. and SS energy: 4.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 103
Temperature: 0.983333
Total energy: -1047.864476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.864476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.738840 (E_RNA)
where:
Base-Base interactions energy: -749.703
where: short stacking energy: -294.667
Base-Backbone interact. energy: -0.410
local terms energy: -304.625321
where:
bonds (distance) C4'-P energy: -65.120
bonds (distance) P-C4' energy: -53.645
flat angles C4'-P-C4' energy: -62.512
flat angles P-C4'-P energy: -45.302
tors. eta vs tors. theta energy: -78.047
Dist. restrs. and SS energy: 6.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 103
Temperature: 1.044444
Total energy: -1015.802938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.802938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.922564 (E_RNA)
where:
Base-Base interactions energy: -745.494
where: short stacking energy: -269.536
Base-Backbone interact. energy: 0.089
local terms energy: -275.517949
where:
bonds (distance) C4'-P energy: -59.914
bonds (distance) P-C4' energy: -50.049
flat angles C4'-P-C4' energy: -63.432
flat angles P-C4'-P energy: -31.370
tors. eta vs tors. theta energy: -70.752
Dist. restrs. and SS energy: 5.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 103
Temperature: 1.105556
Total energy: -973.367933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.367933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.354277 (E_RNA)
where:
Base-Base interactions energy: -702.459
where: short stacking energy: -257.994
Base-Backbone interact. energy: -2.624
local terms energy: -271.271342
where:
bonds (distance) C4'-P energy: -45.960
bonds (distance) P-C4' energy: -51.965
flat angles C4'-P-C4' energy: -61.079
flat angles P-C4'-P energy: -44.040
tors. eta vs tors. theta energy: -68.227
Dist. restrs. and SS energy: 2.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 103
Temperature: 1.166667
Total energy: -957.063590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.063590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.251532 (E_RNA)
where:
Base-Base interactions energy: -696.176
where: short stacking energy: -258.325
Base-Backbone interact. energy: -3.709
local terms energy: -259.366423
where:
bonds (distance) C4'-P energy: -47.354
bonds (distance) P-C4' energy: -49.638
flat angles C4'-P-C4' energy: -54.391
flat angles P-C4'-P energy: -30.495
tors. eta vs tors. theta energy: -77.488
Dist. restrs. and SS energy: 2.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 103
Temperature: 1.227778
Total energy: -932.494961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.494961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.233901 (E_RNA)
where:
Base-Base interactions energy: -671.985
where: short stacking energy: -249.270
Base-Backbone interact. energy: 0.196
local terms energy: -262.445610
where:
bonds (distance) C4'-P energy: -48.919
bonds (distance) P-C4' energy: -50.854
flat angles C4'-P-C4' energy: -52.335
flat angles P-C4'-P energy: -42.203
tors. eta vs tors. theta energy: -68.135
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 103
Temperature: 1.288889
Total energy: -888.893115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.893115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.253223 (E_RNA)
where:
Base-Base interactions energy: -651.084
where: short stacking energy: -250.686
Base-Backbone interact. energy: -1.699
local terms energy: -243.469494
where:
bonds (distance) C4'-P energy: -44.363
bonds (distance) P-C4' energy: -45.484
flat angles C4'-P-C4' energy: -49.588
flat angles P-C4'-P energy: -33.673
tors. eta vs tors. theta energy: -70.361
Dist. restrs. and SS energy: 7.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -831.224922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.224922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.708673 (E_RNA)
where:
Base-Base interactions energy: -585.981
where: short stacking energy: -238.317
Base-Backbone interact. energy: -0.775
local terms energy: -257.952242
where:
bonds (distance) C4'-P energy: -53.869
bonds (distance) P-C4' energy: -56.623
flat angles C4'-P-C4' energy: -58.367
flat angles P-C4'-P energy: -32.873
tors. eta vs tors. theta energy: -56.221
Dist. restrs. and SS energy: 13.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 104
Temperature: 0.800000
Total energy: -1152.440879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.440879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.114907 (E_RNA)
where:
Base-Base interactions energy: -832.021
where: short stacking energy: -316.515
Base-Backbone interact. energy: -1.389
local terms energy: -319.705124
where:
bonds (distance) C4'-P energy: -56.006
bonds (distance) P-C4' energy: -59.156
flat angles C4'-P-C4' energy: -71.247
flat angles P-C4'-P energy: -45.340
tors. eta vs tors. theta energy: -87.956
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: 104
Temperature: 0.861111
Total energy: -1096.149928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.149928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.608745 (E_RNA)
where:
Base-Base interactions energy: -775.996
where: short stacking energy: -295.153
Base-Backbone interact. energy: -1.868
local terms energy: -318.744005
where:
bonds (distance) C4'-P energy: -62.003
bonds (distance) P-C4' energy: -61.420
flat angles C4'-P-C4' energy: -68.084
flat angles P-C4'-P energy: -48.298
tors. eta vs tors. theta energy: -78.939
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 104
Temperature: 0.922222
Total energy: -1076.846562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.846562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.948250 (E_RNA)
where:
Base-Base interactions energy: -771.370
where: short stacking energy: -280.736
Base-Backbone interact. energy: -0.837
local terms energy: -305.741340
where:
bonds (distance) C4'-P energy: -57.663
bonds (distance) P-C4' energy: -58.407
flat angles C4'-P-C4' energy: -59.315
flat angles P-C4'-P energy: -50.469
tors. eta vs tors. theta energy: -79.888
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 104
Temperature: 0.983333
Total energy: -1050.570772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.570772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.576650 (E_RNA)
where:
Base-Base interactions energy: -756.630
where: short stacking energy: -299.506
Base-Backbone interact. energy: -2.215
local terms energy: -292.731861
where:
bonds (distance) C4'-P energy: -50.133
bonds (distance) P-C4' energy: -61.148
flat angles C4'-P-C4' energy: -57.262
flat angles P-C4'-P energy: -39.464
tors. eta vs tors. theta energy: -84.724
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: 4
=====================================
Write number: 104
Temperature: 1.044444
Total energy: -1006.951344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.951344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.818273 (E_RNA)
where:
Base-Base interactions energy: -732.808
where: short stacking energy: -266.543
Base-Backbone interact. energy: -2.961
local terms energy: -277.049258
where:
bonds (distance) C4'-P energy: -49.328
bonds (distance) P-C4' energy: -60.389
flat angles C4'-P-C4' energy: -62.212
flat angles P-C4'-P energy: -38.182
tors. eta vs tors. theta energy: -66.939
Dist. restrs. and SS energy: 5.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 104
Temperature: 1.105556
Total energy: -969.580908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.580908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.905842 (E_RNA)
where:
Base-Base interactions energy: -693.250
where: short stacking energy: -263.423
Base-Backbone interact. energy: -2.295
local terms energy: -275.360889
where:
bonds (distance) C4'-P energy: -53.924
bonds (distance) P-C4' energy: -50.918
flat angles C4'-P-C4' energy: -65.855
flat angles P-C4'-P energy: -34.370
tors. eta vs tors. theta energy: -70.294
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: 7, replica: 10
=====================================
Write number: 104
Temperature: 1.166667
Total energy: -955.609530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.609530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.817146 (E_RNA)
where:
Base-Base interactions energy: -707.018
where: short stacking energy: -265.955
Base-Backbone interact. energy: 5.327
local terms energy: -257.126028
where:
bonds (distance) C4'-P energy: -43.859
bonds (distance) P-C4' energy: -60.232
flat angles C4'-P-C4' energy: -58.050
flat angles P-C4'-P energy: -29.803
tors. eta vs tors. theta energy: -65.182
Dist. restrs. and SS energy: 3.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 104
Temperature: 1.227778
Total energy: -928.240985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.240985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.701438 (E_RNA)
where:
Base-Base interactions energy: -668.975
where: short stacking energy: -258.746
Base-Backbone interact. energy: 1.673
local terms energy: -263.399171
where:
bonds (distance) C4'-P energy: -43.595
bonds (distance) P-C4' energy: -54.995
flat angles C4'-P-C4' energy: -58.123
flat angles P-C4'-P energy: -33.497
tors. eta vs tors. theta energy: -73.189
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 104
Temperature: 1.288889
Total energy: -881.040582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.040582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.137383 (E_RNA)
where:
Base-Base interactions energy: -652.919
where: short stacking energy: -250.473
Base-Backbone interact. energy: 0.190
local terms energy: -233.408010
where:
bonds (distance) C4'-P energy: -49.887
bonds (distance) P-C4' energy: -40.501
flat angles C4'-P-C4' energy: -40.073
flat angles P-C4'-P energy: -32.502
tors. eta vs tors. theta energy: -70.445
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: 8
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -869.279032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.279032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.829913 (E_RNA)
where:
Base-Base interactions energy: -626.976
where: short stacking energy: -247.982
Base-Backbone interact. energy: -1.559
local terms energy: -245.294163
where:
bonds (distance) C4'-P energy: -36.014
bonds (distance) P-C4' energy: -47.271
flat angles C4'-P-C4' energy: -53.574
flat angles P-C4'-P energy: -36.846
tors. eta vs tors. theta energy: -71.589
Dist. restrs. and SS energy: 4.551 (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: 5
=====================================
Write number: 105
Temperature: 0.800000
Total energy: -1153.474885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.474885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.749842 (E_RNA)
where:
Base-Base interactions energy: -811.563
where: short stacking energy: -304.872
Base-Backbone interact. energy: -0.759
local terms energy: -341.427223
where:
bonds (distance) C4'-P energy: -67.105
bonds (distance) P-C4' energy: -64.158
flat angles C4'-P-C4' energy: -72.099
flat angles P-C4'-P energy: -50.060
tors. eta vs tors. theta energy: -88.004
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: 1
=====================================
Write number: 105
Temperature: 0.861111
Total energy: -1089.551066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.551066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.737367 (E_RNA)
where:
Base-Base interactions energy: -776.048
where: short stacking energy: -297.416
Base-Backbone interact. energy: 0.420
local terms energy: -317.109425
where:
bonds (distance) C4'-P energy: -61.408
bonds (distance) P-C4' energy: -62.336
flat angles C4'-P-C4' energy: -66.775
flat angles P-C4'-P energy: -47.462
tors. eta vs tors. theta energy: -79.129
Dist. restrs. and SS energy: 3.186 (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: 2
=====================================
Write number: 105
Temperature: 0.922222
Total energy: -1095.989603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.989603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.507620 (E_RNA)
where:
Base-Base interactions energy: -786.840
where: short stacking energy: -294.410
Base-Backbone interact. energy: -0.554
local terms energy: -309.113289
where:
bonds (distance) C4'-P energy: -60.968
bonds (distance) P-C4' energy: -56.902
flat angles C4'-P-C4' energy: -64.884
flat angles P-C4'-P energy: -45.717
tors. eta vs tors. theta energy: -80.642
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: 3
=====================================
Write number: 105
Temperature: 0.983333
Total energy: -1054.105063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.105063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.094171 (E_RNA)
where:
Base-Base interactions energy: -753.711
where: short stacking energy: -285.843
Base-Backbone interact. energy: 1.377
local terms energy: -304.760429
where:
bonds (distance) C4'-P energy: -58.351
bonds (distance) P-C4' energy: -55.716
flat angles C4'-P-C4' energy: -62.989
flat angles P-C4'-P energy: -43.857
tors. eta vs tors. theta energy: -83.849
Dist. restrs. and SS energy: 2.989 (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: 4
=====================================
Write number: 105
Temperature: 1.044444
Total energy: -1021.209973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.209973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.640190 (E_RNA)
where:
Base-Base interactions energy: -744.552
where: short stacking energy: -285.810
Base-Backbone interact. energy: -1.814
local terms energy: -284.275091
where:
bonds (distance) C4'-P energy: -52.661
bonds (distance) P-C4' energy: -53.899
flat angles C4'-P-C4' energy: -64.264
flat angles P-C4'-P energy: -46.018
tors. eta vs tors. theta energy: -67.433
Dist. restrs. and SS energy: 9.430 (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: 10
=====================================
Write number: 105
Temperature: 1.105556
Total energy: -1008.842830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.842830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.340184 (E_RNA)
where:
Base-Base interactions energy: -727.422
where: short stacking energy: -274.005
Base-Backbone interact. energy: 1.790
local terms energy: -284.707435
where:
bonds (distance) C4'-P energy: -53.722
bonds (distance) P-C4' energy: -59.605
flat angles C4'-P-C4' energy: -62.234
flat angles P-C4'-P energy: -39.298
tors. eta vs tors. theta energy: -69.849
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: 7, replica: 7
=====================================
Write number: 105
Temperature: 1.166667
Total energy: -936.932338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.932338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.251070 (E_RNA)
where:
Base-Base interactions energy: -684.349
where: short stacking energy: -254.287
Base-Backbone interact. energy: -0.688
local terms energy: -255.213993
where:
bonds (distance) C4'-P energy: -51.665
bonds (distance) P-C4' energy: -51.757
flat angles C4'-P-C4' energy: -55.040
flat angles P-C4'-P energy: -33.880
tors. eta vs tors. theta energy: -62.871
Dist. restrs. and SS energy: 3.319 (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: 9
=====================================
Write number: 105
Temperature: 1.227778
Total energy: -912.450552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.450552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.870076 (E_RNA)
where:
Base-Base interactions energy: -651.501
where: short stacking energy: -241.960
Base-Backbone interact. energy: -1.781
local terms energy: -265.587731
where:
bonds (distance) C4'-P energy: -45.509
bonds (distance) P-C4' energy: -58.925
flat angles C4'-P-C4' energy: -51.092
flat angles P-C4'-P energy: -45.359
tors. eta vs tors. theta energy: -64.703
Dist. restrs. and SS energy: 6.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 105
Temperature: 1.288889
Total energy: -871.175561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.175561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.691399 (E_RNA)
where:
Base-Base interactions energy: -643.916
where: short stacking energy: -240.192
Base-Backbone interact. energy: 1.831
local terms energy: -238.606414
where:
bonds (distance) C4'-P energy: -55.892
bonds (distance) P-C4' energy: -52.236
flat angles C4'-P-C4' energy: -48.091
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -61.757
Dist. restrs. and SS energy: 9.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -862.154674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.154674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.820292 (E_RNA)
where:
Base-Base interactions energy: -627.264
where: short stacking energy: -235.200
Base-Backbone interact. energy: -0.992
local terms energy: -238.564033
where:
bonds (distance) C4'-P energy: -39.946
bonds (distance) P-C4' energy: -40.837
flat angles C4'-P-C4' energy: -52.682
flat angles P-C4'-P energy: -36.806
tors. eta vs tors. theta energy: -68.293
Dist. restrs. and SS energy: 4.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 106
Temperature: 0.800000
Total energy: -1152.597571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.597571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.107908 (E_RNA)
where:
Base-Base interactions energy: -833.003
where: short stacking energy: -322.403
Base-Backbone interact. energy: -1.626
local terms energy: -318.479367
where:
bonds (distance) C4'-P energy: -61.316
bonds (distance) P-C4' energy: -63.208
flat angles C4'-P-C4' energy: -63.055
flat angles P-C4'-P energy: -45.380
tors. eta vs tors. theta energy: -85.521
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 106
Temperature: 0.861111
Total energy: -1102.994592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.994592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.140875 (E_RNA)
where:
Base-Base interactions energy: -801.504
where: short stacking energy: -301.692
Base-Backbone interact. energy: 1.225
local terms energy: -303.862157
where:
bonds (distance) C4'-P energy: -57.747
bonds (distance) P-C4' energy: -56.543
flat angles C4'-P-C4' energy: -61.379
flat angles P-C4'-P energy: -44.094
tors. eta vs tors. theta energy: -84.099
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: 3, replica: 2
=====================================
Write number: 106
Temperature: 0.922222
Total energy: -1078.029246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.029246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.469597 (E_RNA)
where:
Base-Base interactions energy: -777.798
where: short stacking energy: -295.912
Base-Backbone interact. energy: 1.946
local terms energy: -302.617549
where:
bonds (distance) C4'-P energy: -49.106
bonds (distance) P-C4' energy: -61.810
flat angles C4'-P-C4' energy: -65.489
flat angles P-C4'-P energy: -45.583
tors. eta vs tors. theta energy: -80.630
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 106
Temperature: 0.983333
Total energy: -1065.226761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.226761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.881390 (E_RNA)
where:
Base-Base interactions energy: -777.373
where: short stacking energy: -299.676
Base-Backbone interact. energy: -1.229
local terms energy: -287.280101
where:
bonds (distance) C4'-P energy: -47.117
bonds (distance) P-C4' energy: -56.950
flat angles C4'-P-C4' energy: -56.529
flat angles P-C4'-P energy: -41.532
tors. eta vs tors. theta energy: -85.151
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: 10
=====================================
Write number: 106
Temperature: 1.044444
Total energy: -1006.636112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.636112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.782563 (E_RNA)
where:
Base-Base interactions energy: -723.997
where: short stacking energy: -275.990
Base-Backbone interact. energy: 0.568
local terms energy: -284.353782
where:
bonds (distance) C4'-P energy: -58.973
bonds (distance) P-C4' energy: -59.902
flat angles C4'-P-C4' energy: -57.620
flat angles P-C4'-P energy: -38.295
tors. eta vs tors. theta energy: -69.564
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: 4
=====================================
Write number: 106
Temperature: 1.105556
Total energy: -959.811269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.811269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.054634 (E_RNA)
where:
Base-Base interactions energy: -705.868
where: short stacking energy: -269.430
Base-Backbone interact. energy: 6.561
local terms energy: -270.748182
where:
bonds (distance) C4'-P energy: -40.590
bonds (distance) P-C4' energy: -55.639
flat angles C4'-P-C4' energy: -59.961
flat angles P-C4'-P energy: -45.570
tors. eta vs tors. theta energy: -68.988
Dist. restrs. and SS energy: 10.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 106
Temperature: 1.166667
Total energy: -972.845568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.845568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.053503 (E_RNA)
where:
Base-Base interactions energy: -692.964
where: short stacking energy: -264.470
Base-Backbone interact. energy: -2.406
local terms energy: -278.683444
where:
bonds (distance) C4'-P energy: -55.122
bonds (distance) P-C4' energy: -53.710
flat angles C4'-P-C4' energy: -54.863
flat angles P-C4'-P energy: -41.217
tors. eta vs tors. theta energy: -73.772
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: 8, replica: 9
=====================================
Write number: 106
Temperature: 1.227778
Total energy: -925.727420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.727420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.727158 (E_RNA)
where:
Base-Base interactions energy: -658.346
where: short stacking energy: -252.062
Base-Backbone interact. energy: 4.075
local terms energy: -275.456336
where:
bonds (distance) C4'-P energy: -49.982
bonds (distance) P-C4' energy: -60.078
flat angles C4'-P-C4' energy: -58.714
flat angles P-C4'-P energy: -29.554
tors. eta vs tors. theta energy: -77.128
Dist. restrs. and SS energy: 4.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 106
Temperature: 1.288889
Total energy: -871.570386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.570386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.878476 (E_RNA)
where:
Base-Base interactions energy: -621.054
where: short stacking energy: -245.360
Base-Backbone interact. energy: 2.298
local terms energy: -260.122962
where:
bonds (distance) C4'-P energy: -52.704
bonds (distance) P-C4' energy: -54.724
flat angles C4'-P-C4' energy: -63.882
flat angles P-C4'-P energy: -22.407
tors. eta vs tors. theta energy: -66.406
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: 10, replica: 6
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -849.150363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.150363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.185051 (E_RNA)
where:
Base-Base interactions energy: -626.170
where: short stacking energy: -234.660
Base-Backbone interact. energy: -1.139
local terms energy: -227.875875
where:
bonds (distance) C4'-P energy: -39.586
bonds (distance) P-C4' energy: -44.143
flat angles C4'-P-C4' energy: -45.627
flat angles P-C4'-P energy: -36.711
tors. eta vs tors. theta energy: -61.809
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: 1, replica: 5
=====================================
Write number: 107
Temperature: 0.800000
Total energy: -1137.482208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.482208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.012953 (E_RNA)
where:
Base-Base interactions energy: -804.732
where: short stacking energy: -305.007
Base-Backbone interact. energy: -0.614
local terms energy: -332.667076
where:
bonds (distance) C4'-P energy: -59.666
bonds (distance) P-C4' energy: -60.267
flat angles C4'-P-C4' energy: -72.792
flat angles P-C4'-P energy: -50.527
tors. eta vs tors. theta energy: -89.415
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 107
Temperature: 0.861111
Total energy: -1097.537279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.537279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.162216 (E_RNA)
where:
Base-Base interactions energy: -799.137
where: short stacking energy: -299.036
Base-Backbone interact. energy: -0.447
local terms energy: -298.577875
where:
bonds (distance) C4'-P energy: -57.043
bonds (distance) P-C4' energy: -56.591
flat angles C4'-P-C4' energy: -67.653
flat angles P-C4'-P energy: -33.953
tors. eta vs tors. theta energy: -83.339
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 107
Temperature: 0.922222
Total energy: -1066.719492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.719492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.462327 (E_RNA)
where:
Base-Base interactions energy: -773.058
where: short stacking energy: -291.317
Base-Backbone interact. energy: -2.318
local terms energy: -299.086766
where:
bonds (distance) C4'-P energy: -47.300
bonds (distance) P-C4' energy: -58.397
flat angles C4'-P-C4' energy: -65.438
flat angles P-C4'-P energy: -46.442
tors. eta vs tors. theta energy: -81.510
Dist. restrs. and SS energy: 7.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 107
Temperature: 0.983333
Total energy: -1052.346858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.346858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.635004 (E_RNA)
where:
Base-Base interactions energy: -763.105
where: short stacking energy: -284.548
Base-Backbone interact. energy: -1.997
local terms energy: -291.532257
where:
bonds (distance) C4'-P energy: -55.420
bonds (distance) P-C4' energy: -57.370
flat angles C4'-P-C4' energy: -58.507
flat angles P-C4'-P energy: -42.708
tors. eta vs tors. theta energy: -77.527
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: 5, replica: 10
=====================================
Write number: 107
Temperature: 1.044444
Total energy: -995.506008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.506008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.892892 (E_RNA)
where:
Base-Base interactions energy: -720.131
where: short stacking energy: -272.676
Base-Backbone interact. energy: 0.675
local terms energy: -277.436885
where:
bonds (distance) C4'-P energy: -44.740
bonds (distance) P-C4' energy: -56.627
flat angles C4'-P-C4' energy: -67.569
flat angles P-C4'-P energy: -42.729
tors. eta vs tors. theta energy: -65.772
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: 6, replica: 7
=====================================
Write number: 107
Temperature: 1.105556
Total energy: -986.719153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.719153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.566187 (E_RNA)
where:
Base-Base interactions energy: -711.731
where: short stacking energy: -262.591
Base-Backbone interact. energy: -0.824
local terms energy: -275.011692
where:
bonds (distance) C4'-P energy: -48.800
bonds (distance) P-C4' energy: -54.739
flat angles C4'-P-C4' energy: -56.531
flat angles P-C4'-P energy: -45.402
tors. eta vs tors. theta energy: -69.539
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: 7, replica: 4
=====================================
Write number: 107
Temperature: 1.166667
Total energy: -955.189563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.189563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.140050 (E_RNA)
where:
Base-Base interactions energy: -699.088
where: short stacking energy: -272.573
Base-Backbone interact. energy: 0.899
local terms energy: -267.950730
where:
bonds (distance) C4'-P energy: -43.211
bonds (distance) P-C4' energy: -47.893
flat angles C4'-P-C4' energy: -62.694
flat angles P-C4'-P energy: -45.812
tors. eta vs tors. theta energy: -68.340
Dist. restrs. and SS energy: 10.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 107
Temperature: 1.227778
Total energy: -922.072225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.072225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.235738 (E_RNA)
where:
Base-Base interactions energy: -675.834
where: short stacking energy: -240.432
Base-Backbone interact. energy: -0.615
local terms energy: -248.786764
where:
bonds (distance) C4'-P energy: -42.360
bonds (distance) P-C4' energy: -51.852
flat angles C4'-P-C4' energy: -55.525
flat angles P-C4'-P energy: -38.787
tors. eta vs tors. theta energy: -60.262
Dist. restrs. and SS energy: 3.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 107
Temperature: 1.288889
Total energy: -863.818910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.818910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.203588 (E_RNA)
where:
Base-Base interactions energy: -591.748
where: short stacking energy: -233.735
Base-Backbone interact. energy: -2.903
local terms energy: -274.552825
where:
bonds (distance) C4'-P energy: -50.745
bonds (distance) P-C4' energy: -65.615
flat angles C4'-P-C4' energy: -58.087
flat angles P-C4'-P energy: -32.711
tors. eta vs tors. theta energy: -67.395
Dist. restrs. and SS energy: 5.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -867.636158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.636158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.532815 (E_RNA)
where:
Base-Base interactions energy: -628.048
where: short stacking energy: -238.630
Base-Backbone interact. energy: -1.249
local terms energy: -242.236133
where:
bonds (distance) C4'-P energy: -54.473
bonds (distance) P-C4' energy: -39.099
flat angles C4'-P-C4' energy: -56.051
flat angles P-C4'-P energy: -35.724
tors. eta vs tors. theta energy: -56.890
Dist. restrs. and SS energy: 3.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 108
Temperature: 0.800000
Total energy: -1126.124446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.124446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.547798 (E_RNA)
where:
Base-Base interactions energy: -803.858
where: short stacking energy: -312.943
Base-Backbone interact. energy: -0.569
local terms energy: -322.120007
where:
bonds (distance) C4'-P energy: -60.852
bonds (distance) P-C4' energy: -65.159
flat angles C4'-P-C4' energy: -61.012
flat angles P-C4'-P energy: -44.805
tors. eta vs tors. theta energy: -90.292
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: 2, replica: 2
=====================================
Write number: 108
Temperature: 0.861111
Total energy: -1106.437254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.437254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.924111 (E_RNA)
where:
Base-Base interactions energy: -781.324
where: short stacking energy: -301.557
Base-Backbone interact. energy: -1.446
local terms energy: -324.153939
where:
bonds (distance) C4'-P energy: -58.670
bonds (distance) P-C4' energy: -65.358
flat angles C4'-P-C4' energy: -64.935
flat angles P-C4'-P energy: -50.561
tors. eta vs tors. theta energy: -84.629
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: 1
=====================================
Write number: 108
Temperature: 0.922222
Total energy: -1081.876058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.876058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.988229 (E_RNA)
where:
Base-Base interactions energy: -768.282
where: short stacking energy: -297.627
Base-Backbone interact. energy: -0.570
local terms energy: -319.136085
where:
bonds (distance) C4'-P energy: -54.265
bonds (distance) P-C4' energy: -63.437
flat angles C4'-P-C4' energy: -63.248
flat angles P-C4'-P energy: -49.154
tors. eta vs tors. theta energy: -89.032
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 108
Temperature: 0.983333
Total energy: -1033.337614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.337614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.464794 (E_RNA)
where:
Base-Base interactions energy: -754.701
where: short stacking energy: -284.114
Base-Backbone interact. energy: -3.081
local terms energy: -279.682924
where:
bonds (distance) C4'-P energy: -48.279
bonds (distance) P-C4' energy: -49.347
flat angles C4'-P-C4' energy: -68.465
flat angles P-C4'-P energy: -38.653
tors. eta vs tors. theta energy: -74.940
Dist. restrs. and SS energy: 4.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 108
Temperature: 1.044444
Total energy: -1012.313017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.313017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.616380 (E_RNA)
where:
Base-Base interactions energy: -719.026
where: short stacking energy: -272.224
Base-Backbone interact. energy: -1.119
local terms energy: -294.471703
where:
bonds (distance) C4'-P energy: -54.501
bonds (distance) P-C4' energy: -56.719
flat angles C4'-P-C4' energy: -63.532
flat angles P-C4'-P energy: -45.386
tors. eta vs tors. theta energy: -74.334
Dist. restrs. and SS energy: 2.303 (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: 7
=====================================
Write number: 108
Temperature: 1.105556
Total energy: -981.682919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.682919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.013007 (E_RNA)
where:
Base-Base interactions energy: -701.353
where: short stacking energy: -267.324
Base-Backbone interact. energy: -1.643
local terms energy: -281.016785
where:
bonds (distance) C4'-P energy: -51.210
bonds (distance) P-C4' energy: -48.107
flat angles C4'-P-C4' energy: -65.643
flat angles P-C4'-P energy: -45.888
tors. eta vs tors. theta energy: -70.170
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 108
Temperature: 1.166667
Total energy: -944.304984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.304984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.722775 (E_RNA)
where:
Base-Base interactions energy: -686.874
where: short stacking energy: -256.024
Base-Backbone interact. energy: -0.654
local terms energy: -268.194898
where:
bonds (distance) C4'-P energy: -53.916
bonds (distance) P-C4' energy: -49.947
flat angles C4'-P-C4' energy: -59.439
flat angles P-C4'-P energy: -36.848
tors. eta vs tors. theta energy: -68.046
Dist. restrs. and SS energy: 11.418 (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: 9
=====================================
Write number: 108
Temperature: 1.227778
Total energy: -949.961204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.961204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.932481 (E_RNA)
where:
Base-Base interactions energy: -705.029
where: short stacking energy: -278.468
Base-Backbone interact. energy: 0.479
local terms energy: -247.382365
where:
bonds (distance) C4'-P energy: -43.632
bonds (distance) P-C4' energy: -43.272
flat angles C4'-P-C4' energy: -61.906
flat angles P-C4'-P energy: -32.007
tors. eta vs tors. theta energy: -66.566
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 108
Temperature: 1.288889
Total energy: -885.679021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.679021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.077788 (E_RNA)
where:
Base-Base interactions energy: -660.427
where: short stacking energy: -245.769
Base-Backbone interact. energy: 2.257
local terms energy: -228.907462
where:
bonds (distance) C4'-P energy: -48.351
bonds (distance) P-C4' energy: -50.190
flat angles C4'-P-C4' energy: -41.565
flat angles P-C4'-P energy: -26.006
tors. eta vs tors. theta energy: -62.796
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: 10, replica: 8
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -850.721966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.721966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.263952 (E_RNA)
where:
Base-Base interactions energy: -607.643
where: short stacking energy: -235.672
Base-Backbone interact. energy: -1.861
local terms energy: -245.759359
where:
bonds (distance) C4'-P energy: -40.519
bonds (distance) P-C4' energy: -52.840
flat angles C4'-P-C4' energy: -54.693
flat angles P-C4'-P energy: -34.519
tors. eta vs tors. theta energy: -63.188
Dist. restrs. and SS energy: 4.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 109
Temperature: 0.800000
Total energy: -1135.236543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.236543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.813953 (E_RNA)
where:
Base-Base interactions energy: -801.643
where: short stacking energy: -307.945
Base-Backbone interact. energy: -2.070
local terms energy: -332.100772
where:
bonds (distance) C4'-P energy: -61.373
bonds (distance) P-C4' energy: -66.749
flat angles C4'-P-C4' energy: -68.033
flat angles P-C4'-P energy: -50.517
tors. eta vs tors. theta energy: -85.429
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: 1
=====================================
Write number: 109
Temperature: 0.861111
Total energy: -1108.870858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.870858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.586648 (E_RNA)
where:
Base-Base interactions energy: -792.028
where: short stacking energy: -318.364
Base-Backbone interact. energy: -2.700
local terms energy: -321.858372
where:
bonds (distance) C4'-P energy: -56.925
bonds (distance) P-C4' energy: -63.780
flat angles C4'-P-C4' energy: -64.875
flat angles P-C4'-P energy: -52.278
tors. eta vs tors. theta energy: -84.000
Dist. restrs. and SS energy: 7.716 (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: 2
=====================================
Write number: 109
Temperature: 0.922222
Total energy: -1073.401368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.401368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.504997 (E_RNA)
where:
Base-Base interactions energy: -767.538
where: short stacking energy: -294.951
Base-Backbone interact. energy: -0.123
local terms energy: -306.844577
where:
bonds (distance) C4'-P energy: -52.962
bonds (distance) P-C4' energy: -63.060
flat angles C4'-P-C4' energy: -68.282
flat angles P-C4'-P energy: -39.903
tors. eta vs tors. theta energy: -82.638
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: 4, replica: 3
=====================================
Write number: 109
Temperature: 0.983333
Total energy: -1047.705701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.705701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.965418 (E_RNA)
where:
Base-Base interactions energy: -757.065
where: short stacking energy: -299.795
Base-Backbone interact. energy: -1.725
local terms energy: -292.175441
where:
bonds (distance) C4'-P energy: -61.546
bonds (distance) P-C4' energy: -46.164
flat angles C4'-P-C4' energy: -57.139
flat angles P-C4'-P energy: -49.431
tors. eta vs tors. theta energy: -77.896
Dist. restrs. and SS energy: 3.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 109
Temperature: 1.044444
Total energy: -978.524944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.524944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.037692 (E_RNA)
where:
Base-Base interactions energy: -719.619
where: short stacking energy: -272.415
Base-Backbone interact. energy: -1.242
local terms energy: -260.177147
where:
bonds (distance) C4'-P energy: -58.148
bonds (distance) P-C4' energy: -41.025
flat angles C4'-P-C4' energy: -61.506
flat angles P-C4'-P energy: -25.652
tors. eta vs tors. theta energy: -73.847
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: 6, replica: 7
=====================================
Write number: 109
Temperature: 1.105556
Total energy: -959.336074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.336074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.547967 (E_RNA)
where:
Base-Base interactions energy: -705.755
where: short stacking energy: -273.874
Base-Backbone interact. energy: -0.582
local terms energy: -255.211160
where:
bonds (distance) C4'-P energy: -41.600
bonds (distance) P-C4' energy: -48.926
flat angles C4'-P-C4' energy: -55.926
flat angles P-C4'-P energy: -35.893
tors. eta vs tors. theta energy: -72.867
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: 7, replica: 4
=====================================
Write number: 109
Temperature: 1.166667
Total energy: -924.719955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.719955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.161580 (E_RNA)
where:
Base-Base interactions energy: -666.532
where: short stacking energy: -258.847
Base-Backbone interact. energy: 1.288
local terms energy: -268.918567
where:
bonds (distance) C4'-P energy: -54.584
bonds (distance) P-C4' energy: -52.074
flat angles C4'-P-C4' energy: -57.450
flat angles P-C4'-P energy: -33.341
tors. eta vs tors. theta energy: -71.469
Dist. restrs. and SS energy: 9.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 109
Temperature: 1.227778
Total energy: -924.662230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.662230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.286903 (E_RNA)
where:
Base-Base interactions energy: -691.464
where: short stacking energy: -277.741
Base-Backbone interact. energy: -0.520
local terms energy: -234.302461
where:
bonds (distance) C4'-P energy: -33.804
bonds (distance) P-C4' energy: -53.732
flat angles C4'-P-C4' energy: -45.982
flat angles P-C4'-P energy: -31.533
tors. eta vs tors. theta energy: -69.251
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: 9, replica: 9
=====================================
Write number: 109
Temperature: 1.288889
Total energy: -905.716487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.716487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.599228 (E_RNA)
where:
Base-Base interactions energy: -656.665
where: short stacking energy: -252.147
Base-Backbone interact. energy: 3.124
local terms energy: -256.057822
where:
bonds (distance) C4'-P energy: -51.389
bonds (distance) P-C4' energy: -54.851
flat angles C4'-P-C4' energy: -53.317
flat angles P-C4'-P energy: -36.941
tors. eta vs tors. theta energy: -59.560
Dist. restrs. and SS energy: 3.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -827.973616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.973616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.575970 (E_RNA)
where:
Base-Base interactions energy: -613.295
where: short stacking energy: -223.881
Base-Backbone interact. energy: -1.307
local terms energy: -229.974489
where:
bonds (distance) C4'-P energy: -40.932
bonds (distance) P-C4' energy: -43.066
flat angles C4'-P-C4' energy: -53.789
flat angles P-C4'-P energy: -30.079
tors. eta vs tors. theta energy: -62.109
Dist. restrs. and SS energy: 16.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 110
Temperature: 0.800000
Total energy: -1141.320716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.320716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.641524 (E_RNA)
where:
Base-Base interactions energy: -824.097
where: short stacking energy: -316.372
Base-Backbone interact. energy: -0.461
local terms energy: -317.083310
where:
bonds (distance) C4'-P energy: -59.190
bonds (distance) P-C4' energy: -61.288
flat angles C4'-P-C4' energy: -66.125
flat angles P-C4'-P energy: -45.898
tors. eta vs tors. theta energy: -84.582
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 110
Temperature: 0.861111
Total energy: -1092.288744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.288744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.593642 (E_RNA)
where:
Base-Base interactions energy: -784.021
where: short stacking energy: -296.780
Base-Backbone interact. energy: -2.064
local terms energy: -314.507998
where:
bonds (distance) C4'-P energy: -61.569
bonds (distance) P-C4' energy: -52.393
flat angles C4'-P-C4' energy: -69.199
flat angles P-C4'-P energy: -48.916
tors. eta vs tors. theta energy: -82.431
Dist. restrs. and SS energy: 8.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 110
Temperature: 0.922222
Total energy: -1084.558835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.558835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.693415 (E_RNA)
where:
Base-Base interactions energy: -783.439
where: short stacking energy: -301.655
Base-Backbone interact. energy: -1.038
local terms energy: -301.216281
where:
bonds (distance) C4'-P energy: -56.687
bonds (distance) P-C4' energy: -53.692
flat angles C4'-P-C4' energy: -65.634
flat angles P-C4'-P energy: -40.234
tors. eta vs tors. theta energy: -84.970
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: 4, replica: 3
=====================================
Write number: 110
Temperature: 0.983333
Total energy: -1043.910394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.910394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.780894 (E_RNA)
where:
Base-Base interactions energy: -756.385
where: short stacking energy: -285.429
Base-Backbone interact. energy: 2.486
local terms energy: -292.882206
where:
bonds (distance) C4'-P energy: -56.611
bonds (distance) P-C4' energy: -58.703
flat angles C4'-P-C4' energy: -57.712
flat angles P-C4'-P energy: -46.268
tors. eta vs tors. theta energy: -73.589
Dist. restrs. and SS energy: 2.871 (S_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: 110
Temperature: 1.044444
Total energy: -999.412692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.412692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.581666 (E_RNA)
where:
Base-Base interactions energy: -720.030
where: short stacking energy: -267.327
Base-Backbone interact. energy: -0.411
local terms energy: -281.140398
where:
bonds (distance) C4'-P energy: -54.664
bonds (distance) P-C4' energy: -58.546
flat angles C4'-P-C4' energy: -58.401
flat angles P-C4'-P energy: -40.104
tors. eta vs tors. theta energy: -69.425
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: 7
=====================================
Write number: 110
Temperature: 1.105556
Total energy: -957.204229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.204229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.480007 (E_RNA)
where:
Base-Base interactions energy: -679.681
where: short stacking energy: -263.462
Base-Backbone interact. energy: 1.534
local terms energy: -281.333005
where:
bonds (distance) C4'-P energy: -48.337
bonds (distance) P-C4' energy: -58.083
flat angles C4'-P-C4' energy: -64.220
flat angles P-C4'-P energy: -39.063
tors. eta vs tors. theta energy: -71.631
Dist. restrs. and SS energy: 2.276 (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: 6
=====================================
Write number: 110
Temperature: 1.166667
Total energy: -945.270921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.270921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.350767 (E_RNA)
where:
Base-Base interactions energy: -662.687
where: short stacking energy: -251.965
Base-Backbone interact. energy: -0.921
local terms energy: -285.742574
where:
bonds (distance) C4'-P energy: -44.409
bonds (distance) P-C4' energy: -59.047
flat angles C4'-P-C4' energy: -63.640
flat angles P-C4'-P energy: -48.459
tors. eta vs tors. theta energy: -70.187
Dist. restrs. and SS energy: 4.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 110
Temperature: 1.227778
Total energy: -912.778367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.778367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.235423 (E_RNA)
where:
Base-Base interactions energy: -667.649
where: short stacking energy: -242.911
Base-Backbone interact. energy: -3.012
local terms energy: -256.574234
where:
bonds (distance) C4'-P energy: -43.936
bonds (distance) P-C4' energy: -57.184
flat angles C4'-P-C4' energy: -51.821
flat angles P-C4'-P energy: -33.212
tors. eta vs tors. theta energy: -70.422
Dist. restrs. and SS energy: 14.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 110
Temperature: 1.288889
Total energy: -915.754494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.754494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.038147 (E_RNA)
where:
Base-Base interactions energy: -686.259
where: short stacking energy: -257.615
Base-Backbone interact. energy: 0.387
local terms energy: -232.166279
where:
bonds (distance) C4'-P energy: -53.283
bonds (distance) P-C4' energy: -36.183
flat angles C4'-P-C4' energy: -55.105
flat angles P-C4'-P energy: -28.493
tors. eta vs tors. theta energy: -59.102
Dist. restrs. and SS energy: 2.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -829.658874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.658874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.839527 (E_RNA)
where:
Base-Base interactions energy: -617.812
where: short stacking energy: -225.449
Base-Backbone interact. energy: -0.620
local terms energy: -218.407583
where:
bonds (distance) C4'-P energy: -29.487
bonds (distance) P-C4' energy: -36.553
flat angles C4'-P-C4' energy: -56.259
flat angles P-C4'-P energy: -34.506
tors. eta vs tors. theta energy: -61.603
Dist. restrs. and SS energy: 7.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 111
Temperature: 0.800000
Total energy: -1155.132658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.132658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.380760 (E_RNA)
where:
Base-Base interactions energy: -820.792
where: short stacking energy: -304.597
Base-Backbone interact. energy: -2.195
local terms energy: -332.393846
where:
bonds (distance) C4'-P energy: -59.628
bonds (distance) P-C4' energy: -66.628
flat angles C4'-P-C4' energy: -72.987
flat angles P-C4'-P energy: -42.303
tors. eta vs tors. theta energy: -90.848
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: 1
=====================================
Write number: 111
Temperature: 0.861111
Total energy: -1094.921032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.921032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.660242 (E_RNA)
where:
Base-Base interactions energy: -788.687
where: short stacking energy: -319.121
Base-Backbone interact. energy: -2.452
local terms energy: -311.520790
where:
bonds (distance) C4'-P energy: -57.302
bonds (distance) P-C4' energy: -53.440
flat angles C4'-P-C4' energy: -71.520
flat angles P-C4'-P energy: -43.820
tors. eta vs tors. theta energy: -85.439
Dist. restrs. and SS energy: 7.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 111
Temperature: 0.922222
Total energy: -1066.508563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.508563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.789487 (E_RNA)
where:
Base-Base interactions energy: -776.323
where: short stacking energy: -301.330
Base-Backbone interact. energy: 1.301
local terms energy: -295.767080
where:
bonds (distance) C4'-P energy: -63.972
bonds (distance) P-C4' energy: -54.076
flat angles C4'-P-C4' energy: -59.762
flat angles P-C4'-P energy: -37.064
tors. eta vs tors. theta energy: -80.894
Dist. restrs. and SS energy: 4.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 111
Temperature: 0.983333
Total energy: -1067.312588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.312588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.176981 (E_RNA)
where:
Base-Base interactions energy: -758.473
where: short stacking energy: -284.946
Base-Backbone interact. energy: -3.485
local terms energy: -306.218992
where:
bonds (distance) C4'-P energy: -52.636
bonds (distance) P-C4' energy: -56.841
flat angles C4'-P-C4' energy: -67.925
flat angles P-C4'-P energy: -47.129
tors. eta vs tors. theta energy: -81.688
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: 5, replica: 10
=====================================
Write number: 111
Temperature: 1.044444
Total energy: -999.499868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.499868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.170031 (E_RNA)
where:
Base-Base interactions energy: -734.016
where: short stacking energy: -288.638
Base-Backbone interact. energy: -1.545
local terms energy: -266.608739
where:
bonds (distance) C4'-P energy: -50.717
bonds (distance) P-C4' energy: -49.270
flat angles C4'-P-C4' energy: -60.425
flat angles P-C4'-P energy: -29.334
tors. eta vs tors. theta energy: -76.863
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: 6, replica: 7
=====================================
Write number: 111
Temperature: 1.105556
Total energy: -972.494588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.494588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.746103 (E_RNA)
where:
Base-Base interactions energy: -690.333
where: short stacking energy: -262.199
Base-Backbone interact. energy: 0.320
local terms energy: -284.732600
where:
bonds (distance) C4'-P energy: -57.178
bonds (distance) P-C4' energy: -61.398
flat angles C4'-P-C4' energy: -61.467
flat angles P-C4'-P energy: -31.604
tors. eta vs tors. theta energy: -73.086
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 111
Temperature: 1.166667
Total energy: -944.705176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.705176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.406163 (E_RNA)
where:
Base-Base interactions energy: -706.612
where: short stacking energy: -280.337
Base-Backbone interact. energy: 3.264
local terms energy: -243.058799
where:
bonds (distance) C4'-P energy: -36.640
bonds (distance) P-C4' energy: -47.088
flat angles C4'-P-C4' energy: -56.400
flat angles P-C4'-P energy: -36.408
tors. eta vs tors. theta energy: -66.523
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: 8, replica: 4
=====================================
Write number: 111
Temperature: 1.227778
Total energy: -907.535629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.535629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.171167 (E_RNA)
where:
Base-Base interactions energy: -669.945
where: short stacking energy: -253.205
Base-Backbone interact. energy: 0.548
local terms energy: -252.774103
where:
bonds (distance) C4'-P energy: -51.876
bonds (distance) P-C4' energy: -44.083
flat angles C4'-P-C4' energy: -53.441
flat angles P-C4'-P energy: -38.646
tors. eta vs tors. theta energy: -64.728
Dist. restrs. and SS energy: 14.636 (S_DIST_RNA)
chem. 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: 1.288889
Total energy: -902.970939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.970939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.661826 (E_RNA)
where:
Base-Base interactions energy: -659.952
where: short stacking energy: -249.576
Base-Backbone interact. energy: -0.302
local terms energy: -247.407850
where:
bonds (distance) C4'-P energy: -44.635
bonds (distance) P-C4' energy: -54.799
flat angles C4'-P-C4' energy: -57.043
flat angles P-C4'-P energy: -33.253
tors. eta vs tors. theta energy: -57.678
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: 10, replica: 8
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -832.859641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.859641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.964179 (E_RNA)
where:
Base-Base interactions energy: -611.574
where: short stacking energy: -221.762
Base-Backbone interact. energy: -0.788
local terms energy: -226.602121
where:
bonds (distance) C4'-P energy: -44.137
bonds (distance) P-C4' energy: -47.155
flat angles C4'-P-C4' energy: -48.595
flat angles P-C4'-P energy: -36.730
tors. eta vs tors. theta energy: -49.986
Dist. restrs. and SS energy: 6.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 112
Temperature: 0.800000
Total energy: -1146.754811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.754811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.265630 (E_RNA)
where:
Base-Base interactions energy: -821.993
where: short stacking energy: -312.871
Base-Backbone interact. energy: -0.113
local terms energy: -325.160216
where:
bonds (distance) C4'-P energy: -59.684
bonds (distance) P-C4' energy: -63.221
flat angles C4'-P-C4' energy: -64.401
flat angles P-C4'-P energy: -46.811
tors. eta vs tors. theta energy: -91.043
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: 2, replica: 1
=====================================
Write number: 112
Temperature: 0.861111
Total energy: -1096.114081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.114081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.973523 (E_RNA)
where:
Base-Base interactions energy: -793.028
where: short stacking energy: -311.070
Base-Backbone interact. energy: -1.672
local terms energy: -309.273679
where:
bonds (distance) C4'-P energy: -51.589
bonds (distance) P-C4' energy: -64.129
flat angles C4'-P-C4' energy: -65.435
flat angles P-C4'-P energy: -41.724
tors. eta vs tors. theta energy: -86.397
Dist. restrs. and SS energy: 7.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 112
Temperature: 0.922222
Total energy: -1068.735266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.735266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.658276 (E_RNA)
where:
Base-Base interactions energy: -765.386
where: short stacking energy: -288.841
Base-Backbone interact. energy: -1.021
local terms energy: -305.250622
where:
bonds (distance) C4'-P energy: -56.573
bonds (distance) P-C4' energy: -52.053
flat angles C4'-P-C4' energy: -65.407
flat angles P-C4'-P energy: -50.992
tors. eta vs tors. theta energy: -80.226
Dist. restrs. and SS energy: 2.923 (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: 112
Temperature: 0.983333
Total energy: -1056.840282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.840282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.204418 (E_RNA)
where:
Base-Base interactions energy: -735.934
where: short stacking energy: -277.816
Base-Backbone interact. energy: -2.625
local terms energy: -319.645588
where:
bonds (distance) C4'-P energy: -59.658
bonds (distance) P-C4' energy: -62.014
flat angles C4'-P-C4' energy: -68.395
flat angles P-C4'-P energy: -45.992
tors. eta vs tors. theta energy: -83.587
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 112
Temperature: 1.044444
Total energy: -997.725546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.725546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.506605 (E_RNA)
where:
Base-Base interactions energy: -720.938
where: short stacking energy: -272.625
Base-Backbone interact. energy: -0.609
local terms energy: -276.959531
where:
bonds (distance) C4'-P energy: -57.535
bonds (distance) P-C4' energy: -48.239
flat angles C4'-P-C4' energy: -64.125
flat angles P-C4'-P energy: -36.958
tors. eta vs tors. theta energy: -70.103
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: 6, replica: 7
=====================================
Write number: 112
Temperature: 1.105556
Total energy: -971.754641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.754641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.236491 (E_RNA)
where:
Base-Base interactions energy: -695.943
where: short stacking energy: -269.796
Base-Backbone interact. energy: -2.680
local terms energy: -276.614241
where:
bonds (distance) C4'-P energy: -60.831
bonds (distance) P-C4' energy: -51.155
flat angles C4'-P-C4' energy: -59.178
flat angles P-C4'-P energy: -37.477
tors. eta vs tors. theta energy: -67.973
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: 7, replica: 4
=====================================
Write number: 112
Temperature: 1.166667
Total energy: -926.049277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.049277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.420929 (E_RNA)
where:
Base-Base interactions energy: -680.721
where: short stacking energy: -256.849
Base-Backbone interact. energy: 7.936
local terms energy: -258.635811
where:
bonds (distance) C4'-P energy: -50.418
bonds (distance) P-C4' energy: -43.186
flat angles C4'-P-C4' energy: -59.616
flat angles P-C4'-P energy: -39.867
tors. eta vs tors. theta energy: -65.548
Dist. restrs. and SS energy: 5.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 112
Temperature: 1.227778
Total energy: -927.011973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.011973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.016330 (E_RNA)
where:
Base-Base interactions energy: -682.773
where: short stacking energy: -256.901
Base-Backbone interact. energy: 1.691
local terms energy: -248.934587
where:
bonds (distance) C4'-P energy: -41.066
bonds (distance) P-C4' energy: -47.666
flat angles C4'-P-C4' energy: -47.717
flat angles P-C4'-P energy: -46.214
tors. eta vs tors. theta energy: -66.271
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: 9, replica: 8
=====================================
Write number: 112
Temperature: 1.288889
Total energy: -860.643504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.643504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.492263 (E_RNA)
where:
Base-Base interactions energy: -642.835
where: short stacking energy: -250.109
Base-Backbone interact. energy: -1.020
local terms energy: -220.636660
where:
bonds (distance) C4'-P energy: -38.989
bonds (distance) P-C4' energy: -37.788
flat angles C4'-P-C4' energy: -46.039
flat angles P-C4'-P energy: -34.970
tors. eta vs tors. theta energy: -62.850
Dist. restrs. and SS energy: 3.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -871.700002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.700002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.150011 (E_RNA)
where:
Base-Base interactions energy: -620.297
where: short stacking energy: -229.471
Base-Backbone interact. energy: -0.729
local terms energy: -257.124374
where:
bonds (distance) C4'-P energy: -57.356
bonds (distance) P-C4' energy: -50.762
flat angles C4'-P-C4' energy: -58.437
flat angles P-C4'-P energy: -27.779
tors. eta vs tors. theta energy: -62.790
Dist. restrs. and SS energy: 6.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 113
Temperature: 0.800000
Total energy: -1138.124017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.124017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.503195 (E_RNA)
where:
Base-Base interactions energy: -813.458
where: short stacking energy: -309.107
Base-Backbone interact. energy: -1.167
local terms energy: -323.878307
where:
bonds (distance) C4'-P energy: -56.453
bonds (distance) P-C4' energy: -64.436
flat angles C4'-P-C4' energy: -66.381
flat angles P-C4'-P energy: -50.047
tors. eta vs tors. theta energy: -86.561
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 113
Temperature: 0.861111
Total energy: -1135.365702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.365702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.294345 (E_RNA)
where:
Base-Base interactions energy: -825.697
where: short stacking energy: -325.097
Base-Backbone interact. energy: -2.948
local terms energy: -314.649295
where:
bonds (distance) C4'-P energy: -63.591
bonds (distance) P-C4' energy: -52.591
flat angles C4'-P-C4' energy: -69.348
flat angles P-C4'-P energy: -44.103
tors. eta vs tors. theta energy: -85.016
Dist. restrs. and SS energy: 7.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 113
Temperature: 0.922222
Total energy: -1080.094283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.094283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.657100 (E_RNA)
where:
Base-Base interactions energy: -776.070
where: short stacking energy: -297.146
Base-Backbone interact. energy: -2.749
local terms energy: -305.838765
where:
bonds (distance) C4'-P energy: -53.877
bonds (distance) P-C4' energy: -60.419
flat angles C4'-P-C4' energy: -61.659
flat angles P-C4'-P energy: -47.368
tors. eta vs tors. theta energy: -82.515
Dist. restrs. and SS energy: 4.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 113
Temperature: 0.983333
Total energy: -1049.347691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.347691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.088297 (E_RNA)
where:
Base-Base interactions energy: -751.165
where: short stacking energy: -279.719
Base-Backbone interact. energy: -0.048
local terms energy: -299.875221
where:
bonds (distance) C4'-P energy: -68.284
bonds (distance) P-C4' energy: -57.849
flat angles C4'-P-C4' energy: -58.798
flat angles P-C4'-P energy: -32.464
tors. eta vs tors. theta energy: -82.480
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: 5, replica: 10
=====================================
Write number: 113
Temperature: 1.044444
Total energy: -994.778483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.778483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.935921 (E_RNA)
where:
Base-Base interactions energy: -719.390
where: short stacking energy: -280.151
Base-Backbone interact. energy: 0.723
local terms energy: -278.269438
where:
bonds (distance) C4'-P energy: -46.542
bonds (distance) P-C4' energy: -54.227
flat angles C4'-P-C4' energy: -62.559
flat angles P-C4'-P energy: -41.720
tors. eta vs tors. theta energy: -73.222
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: 6, replica: 4
=====================================
Write number: 113
Temperature: 1.105556
Total energy: -946.549951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.549951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.076457 (E_RNA)
where:
Base-Base interactions energy: -698.505
where: short stacking energy: -272.476
Base-Backbone interact. energy: -1.710
local terms energy: -253.861921
where:
bonds (distance) C4'-P energy: -41.723
bonds (distance) P-C4' energy: -50.021
flat angles C4'-P-C4' energy: -62.398
flat angles P-C4'-P energy: -32.873
tors. eta vs tors. theta energy: -66.846
Dist. restrs. and SS energy: 7.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 113
Temperature: 1.166667
Total energy: -955.440114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.440114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.789728 (E_RNA)
where:
Base-Base interactions energy: -691.288
where: short stacking energy: -261.889
Base-Backbone interact. energy: -2.812
local terms energy: -262.689746
where:
bonds (distance) C4'-P energy: -35.931
bonds (distance) P-C4' energy: -61.887
flat angles C4'-P-C4' energy: -57.477
flat angles P-C4'-P energy: -41.215
tors. eta vs tors. theta energy: -66.180
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 113
Temperature: 1.227778
Total energy: -921.711180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.711180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.437521 (E_RNA)
where:
Base-Base interactions energy: -665.254
where: short stacking energy: -259.949
Base-Backbone interact. energy: -1.760
local terms energy: -258.424070
where:
bonds (distance) C4'-P energy: -47.848
bonds (distance) P-C4' energy: -55.907
flat angles C4'-P-C4' energy: -55.751
flat angles P-C4'-P energy: -27.316
tors. eta vs tors. theta energy: -71.602
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: 9, replica: 8
=====================================
Write number: 113
Temperature: 1.288889
Total energy: -862.651124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.651124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.237879 (E_RNA)
where:
Base-Base interactions energy: -617.894
where: short stacking energy: -237.576
Base-Backbone interact. energy: 0.849
local terms energy: -250.192844
where:
bonds (distance) C4'-P energy: -47.791
bonds (distance) P-C4' energy: -48.511
flat angles C4'-P-C4' energy: -55.737
flat angles P-C4'-P energy: -35.280
tors. eta vs tors. theta energy: -62.873
Dist. restrs. and SS energy: 4.587 (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: 113
Temperature: 1.350000
Total energy: -846.170691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.170691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.712920 (E_RNA)
where:
Base-Base interactions energy: -626.299
where: short stacking energy: -237.298
Base-Backbone interact. energy: -0.529
local terms energy: -225.884873
where:
bonds (distance) C4'-P energy: -29.805
bonds (distance) P-C4' energy: -43.563
flat angles C4'-P-C4' energy: -56.413
flat angles P-C4'-P energy: -33.970
tors. eta vs tors. theta energy: -62.135
Dist. restrs. and SS energy: 6.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 114
Temperature: 0.800000
Total energy: -1144.436594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.436594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.223835 (E_RNA)
where:
Base-Base interactions energy: -801.363
where: short stacking energy: -307.195
Base-Backbone interact. energy: -1.544
local terms energy: -342.317425
where:
bonds (distance) C4'-P energy: -62.593
bonds (distance) P-C4' energy: -66.755
flat angles C4'-P-C4' energy: -74.583
flat angles P-C4'-P energy: -47.150
tors. eta vs tors. theta energy: -91.236
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 114
Temperature: 0.861111
Total energy: -1107.794056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.794056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.577308 (E_RNA)
where:
Base-Base interactions energy: -796.619
where: short stacking energy: -315.430
Base-Backbone interact. energy: -2.943
local terms energy: -316.015466
where:
bonds (distance) C4'-P energy: -54.424
bonds (distance) P-C4' energy: -64.064
flat angles C4'-P-C4' energy: -65.804
flat angles P-C4'-P energy: -42.088
tors. eta vs tors. theta energy: -89.635
Dist. restrs. and SS energy: 7.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 114
Temperature: 0.922222
Total energy: -1084.932341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.932341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.771926 (E_RNA)
where:
Base-Base interactions energy: -788.402
where: short stacking energy: -305.432
Base-Backbone interact. energy: 2.279
local terms energy: -299.648917
where:
bonds (distance) C4'-P energy: -62.069
bonds (distance) P-C4' energy: -61.909
flat angles C4'-P-C4' energy: -61.557
flat angles P-C4'-P energy: -34.795
tors. eta vs tors. theta energy: -79.317
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: 4, replica: 2
=====================================
Write number: 114
Temperature: 0.983333
Total energy: -1048.054715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.054715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.927668 (E_RNA)
where:
Base-Base interactions energy: -758.084
where: short stacking energy: -298.734
Base-Backbone interact. energy: -1.058
local terms energy: -290.786001
where:
bonds (distance) C4'-P energy: -53.377
bonds (distance) P-C4' energy: -50.779
flat angles C4'-P-C4' energy: -61.821
flat angles P-C4'-P energy: -42.154
tors. eta vs tors. theta energy: -82.655
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: 5, replica: 10
=====================================
Write number: 114
Temperature: 1.044444
Total energy: -1022.272172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.272172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.705130 (E_RNA)
where:
Base-Base interactions energy: -726.996
where: short stacking energy: -270.016
Base-Backbone interact. energy: -2.045
local terms energy: -294.664554
where:
bonds (distance) C4'-P energy: -62.753
bonds (distance) P-C4' energy: -57.774
flat angles C4'-P-C4' energy: -65.589
flat angles P-C4'-P energy: -36.104
tors. eta vs tors. theta energy: -72.445
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 114
Temperature: 1.105556
Total energy: -963.886150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.886150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.149226 (E_RNA)
where:
Base-Base interactions energy: -698.406
where: short stacking energy: -281.441
Base-Backbone interact. energy: -2.553
local terms energy: -278.190816
where:
bonds (distance) C4'-P energy: -51.491
bonds (distance) P-C4' energy: -54.568
flat angles C4'-P-C4' energy: -60.574
flat angles P-C4'-P energy: -37.916
tors. eta vs tors. theta energy: -73.641
Dist. restrs. and SS energy: 15.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 114
Temperature: 1.166667
Total energy: -921.315111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.315111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.432260 (E_RNA)
where:
Base-Base interactions energy: -674.249
where: short stacking energy: -259.313
Base-Backbone interact. energy: -0.704
local terms energy: -250.479185
where:
bonds (distance) C4'-P energy: -44.021
bonds (distance) P-C4' energy: -48.725
flat angles C4'-P-C4' energy: -54.448
flat angles P-C4'-P energy: -31.092
tors. eta vs tors. theta energy: -72.193
Dist. restrs. and SS energy: 4.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 114
Temperature: 1.227778
Total energy: -924.404346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.404346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.572244 (E_RNA)
where:
Base-Base interactions energy: -674.322
where: short stacking energy: -253.425
Base-Backbone interact. energy: -1.298
local terms energy: -250.952554
where:
bonds (distance) C4'-P energy: -38.463
bonds (distance) P-C4' energy: -56.060
flat angles C4'-P-C4' energy: -56.700
flat angles P-C4'-P energy: -34.360
tors. eta vs tors. theta energy: -65.370
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: 9, replica: 9
=====================================
Write number: 114
Temperature: 1.288889
Total energy: -884.366824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.366824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.586195 (E_RNA)
where:
Base-Base interactions energy: -644.112
where: short stacking energy: -235.017
Base-Backbone interact. energy: 2.498
local terms energy: -243.973042
where:
bonds (distance) C4'-P energy: -46.141
bonds (distance) P-C4' energy: -44.045
flat angles C4'-P-C4' energy: -53.869
flat angles P-C4'-P energy: -34.842
tors. eta vs tors. theta energy: -65.076
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: 10, replica: 8
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -832.088126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.088126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.122927 (E_RNA)
where:
Base-Base interactions energy: -602.439
where: short stacking energy: -230.494
Base-Backbone interact. energy: -1.056
local terms energy: -234.628262
where:
bonds (distance) C4'-P energy: -46.440
bonds (distance) P-C4' energy: -56.230
flat angles C4'-P-C4' energy: -41.781
flat angles P-C4'-P energy: -30.309
tors. eta vs tors. theta energy: -59.868
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: 1, replica: 5
=====================================
Write number: 115
Temperature: 0.800000
Total energy: -1146.558127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.558127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.876065 (E_RNA)
where:
Base-Base interactions energy: -824.127
where: short stacking energy: -313.004
Base-Backbone interact. energy: -2.198
local terms energy: -320.551756
where:
bonds (distance) C4'-P energy: -61.989
bonds (distance) P-C4' energy: -64.164
flat angles C4'-P-C4' energy: -64.230
flat angles P-C4'-P energy: -44.787
tors. eta vs tors. theta energy: -85.381
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 115
Temperature: 0.861111
Total energy: -1112.728881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.728881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.643351 (E_RNA)
where:
Base-Base interactions energy: -800.956
where: short stacking energy: -306.257
Base-Backbone interact. energy: 1.057
local terms energy: -321.744122
where:
bonds (distance) C4'-P energy: -57.905
bonds (distance) P-C4' energy: -67.520
flat angles C4'-P-C4' energy: -69.651
flat angles P-C4'-P energy: -44.467
tors. eta vs tors. theta energy: -82.202
Dist. restrs. and SS energy: 8.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 115
Temperature: 0.922222
Total energy: -1082.415658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.415658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.443522 (E_RNA)
where:
Base-Base interactions energy: -765.087
where: short stacking energy: -291.126
Base-Backbone interact. energy: -3.079
local terms energy: -316.277581
where:
bonds (distance) C4'-P energy: -59.250
bonds (distance) P-C4' energy: -62.244
flat angles C4'-P-C4' energy: -68.489
flat angles P-C4'-P energy: -45.803
tors. eta vs tors. theta energy: -80.491
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 115
Temperature: 0.983333
Total energy: -1044.536354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.536354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.595797 (E_RNA)
where:
Base-Base interactions energy: -762.101
where: short stacking energy: -286.859
Base-Backbone interact. energy: -1.637
local terms energy: -281.857662
where:
bonds (distance) C4'-P energy: -41.895
bonds (distance) P-C4' energy: -54.003
flat angles C4'-P-C4' energy: -66.555
flat angles P-C4'-P energy: -38.098
tors. eta vs tors. theta energy: -81.305
Dist. restrs. and SS energy: 1.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 115
Temperature: 1.044444
Total energy: -1013.046434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.046434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.491759 (E_RNA)
where:
Base-Base interactions energy: -734.668
where: short stacking energy: -272.443
Base-Backbone interact. energy: -0.166
local terms energy: -279.657735
where:
bonds (distance) C4'-P energy: -47.823
bonds (distance) P-C4' energy: -58.095
flat angles C4'-P-C4' energy: -64.443
flat angles P-C4'-P energy: -39.195
tors. eta vs tors. theta energy: -70.102
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 115
Temperature: 1.105556
Total energy: -970.337476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.337476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.918647 (E_RNA)
where:
Base-Base interactions energy: -685.663
where: short stacking energy: -272.230
Base-Backbone interact. energy: -0.885
local terms energy: -290.370190
where:
bonds (distance) C4'-P energy: -54.905
bonds (distance) P-C4' energy: -52.979
flat angles C4'-P-C4' energy: -64.726
flat angles P-C4'-P energy: -33.903
tors. eta vs tors. theta energy: -83.857
Dist. restrs. and SS energy: 6.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 115
Temperature: 1.166667
Total energy: -930.152651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.152651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.134612 (E_RNA)
where:
Base-Base interactions energy: -682.317
where: short stacking energy: -252.540
Base-Backbone interact. energy: 5.544
local terms energy: -259.361824
where:
bonds (distance) C4'-P energy: -53.224
bonds (distance) P-C4' energy: -39.777
flat angles C4'-P-C4' energy: -59.729
flat angles P-C4'-P energy: -37.805
tors. eta vs tors. theta energy: -68.827
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: 8, replica: 7
=====================================
Write number: 115
Temperature: 1.227778
Total energy: -914.282602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.282602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.211652 (E_RNA)
where:
Base-Base interactions energy: -663.444
where: short stacking energy: -249.088
Base-Backbone interact. energy: 1.154
local terms energy: -255.921222
where:
bonds (distance) C4'-P energy: -43.939
bonds (distance) P-C4' energy: -57.348
flat angles C4'-P-C4' energy: -52.841
flat angles P-C4'-P energy: -37.052
tors. eta vs tors. theta energy: -64.741
Dist. restrs. and SS energy: 3.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 115
Temperature: 1.288889
Total energy: -861.194412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.194412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.476694 (E_RNA)
where:
Base-Base interactions energy: -613.136
where: short stacking energy: -226.730
Base-Backbone interact. energy: -2.815
local terms energy: -252.525590
where:
bonds (distance) C4'-P energy: -45.980
bonds (distance) P-C4' energy: -56.285
flat angles C4'-P-C4' energy: -52.906
flat angles P-C4'-P energy: -38.893
tors. eta vs tors. theta energy: -58.462
Dist. restrs. and SS energy: 7.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -851.521558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.521558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.107256 (E_RNA)
where:
Base-Base interactions energy: -613.090
where: short stacking energy: -231.741
Base-Backbone interact. energy: -2.819
local terms energy: -238.198766
where:
bonds (distance) C4'-P energy: -47.845
bonds (distance) P-C4' energy: -48.765
flat angles C4'-P-C4' energy: -48.279
flat angles P-C4'-P energy: -33.990
tors. eta vs tors. theta energy: -59.320
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: 1, replica: 5
=====================================
Write number: 116
Temperature: 0.800000
Total energy: -1163.859591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.859591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.383986 (E_RNA)
where:
Base-Base interactions energy: -839.846
where: short stacking energy: -321.573
Base-Backbone interact. energy: -1.887
local terms energy: -322.651283
where:
bonds (distance) C4'-P energy: -61.757
bonds (distance) P-C4' energy: -59.993
flat angles C4'-P-C4' energy: -69.668
flat angles P-C4'-P energy: -44.929
tors. eta vs tors. theta energy: -86.305
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: 3
=====================================
Write number: 116
Temperature: 0.861111
Total energy: -1120.990039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.990039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.598062 (E_RNA)
where:
Base-Base interactions energy: -805.127
where: short stacking energy: -300.605
Base-Backbone interact. energy: -1.789
local terms energy: -321.682357
where:
bonds (distance) C4'-P energy: -62.418
bonds (distance) P-C4' energy: -61.830
flat angles C4'-P-C4' energy: -67.965
flat angles P-C4'-P energy: -40.009
tors. eta vs tors. theta energy: -89.461
Dist. restrs. and SS energy: 7.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 116
Temperature: 0.922222
Total energy: -1086.080249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.080249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.273997 (E_RNA)
where:
Base-Base interactions energy: -795.343
where: short stacking energy: -310.639
Base-Backbone interact. energy: 2.168
local terms energy: -301.098656
where:
bonds (distance) C4'-P energy: -55.818
bonds (distance) P-C4' energy: -63.135
flat angles C4'-P-C4' energy: -59.335
flat angles P-C4'-P energy: -37.870
tors. eta vs tors. theta energy: -84.940
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: 4, replica: 2
=====================================
Write number: 116
Temperature: 0.983333
Total energy: -1048.365364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.365364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.429275 (E_RNA)
where:
Base-Base interactions energy: -741.353
where: short stacking energy: -289.512
Base-Backbone interact. energy: 0.925
local terms energy: -310.000830
where:
bonds (distance) C4'-P energy: -60.954
bonds (distance) P-C4' energy: -60.011
flat angles C4'-P-C4' energy: -64.414
flat angles P-C4'-P energy: -41.145
tors. eta vs tors. theta energy: -83.477
Dist. restrs. and SS energy: 2.064 (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: 10
=====================================
Write number: 116
Temperature: 1.044444
Total energy: -1029.077457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.077457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.189582 (E_RNA)
where:
Base-Base interactions energy: -745.463
where: short stacking energy: -283.779
Base-Backbone interact. energy: -1.769
local terms energy: -283.957951
where:
bonds (distance) C4'-P energy: -56.584
bonds (distance) P-C4' energy: -56.701
flat angles C4'-P-C4' energy: -53.561
flat angles P-C4'-P energy: -40.954
tors. eta vs tors. theta energy: -76.158
Dist. restrs. and SS energy: 2.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 116
Temperature: 1.105556
Total energy: -976.333057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.333057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.766214 (E_RNA)
where:
Base-Base interactions energy: -722.527
where: short stacking energy: -283.518
Base-Backbone interact. energy: -0.726
local terms energy: -258.512756
where:
bonds (distance) C4'-P energy: -46.883
bonds (distance) P-C4' energy: -43.498
flat angles C4'-P-C4' energy: -59.352
flat angles P-C4'-P energy: -37.643
tors. eta vs tors. theta energy: -71.136
Dist. restrs. and SS energy: 5.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 116
Temperature: 1.166667
Total energy: -911.532388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.532388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.931588 (E_RNA)
where:
Base-Base interactions energy: -679.068
where: short stacking energy: -263.401
Base-Backbone interact. energy: 3.976
local terms energy: -253.838993
where:
bonds (distance) C4'-P energy: -40.212
bonds (distance) P-C4' energy: -53.748
flat angles C4'-P-C4' energy: -56.714
flat angles P-C4'-P energy: -39.605
tors. eta vs tors. theta energy: -63.560
Dist. restrs. and SS energy: 17.399 (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: 7
=====================================
Write number: 116
Temperature: 1.227778
Total energy: -906.577922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.577922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.500091 (E_RNA)
where:
Base-Base interactions energy: -659.668
where: short stacking energy: -262.558
Base-Backbone interact. energy: 0.518
local terms energy: -249.349843
where:
bonds (distance) C4'-P energy: -40.645
bonds (distance) P-C4' energy: -45.805
flat angles C4'-P-C4' energy: -53.112
flat angles P-C4'-P energy: -43.729
tors. eta vs tors. theta energy: -66.060
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: 9, replica: 8
=====================================
Write number: 116
Temperature: 1.288889
Total energy: -909.205935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.205935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.731925 (E_RNA)
where:
Base-Base interactions energy: -637.354
where: short stacking energy: -234.730
Base-Backbone interact. energy: -2.869
local terms energy: -270.508591
where:
bonds (distance) C4'-P energy: -50.157
bonds (distance) P-C4' energy: -56.730
flat angles C4'-P-C4' energy: -58.536
flat angles P-C4'-P energy: -39.348
tors. eta vs tors. theta energy: -65.736
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -855.978708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.978708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.572035 (E_RNA)
where:
Base-Base interactions energy: -623.963
where: short stacking energy: -233.108
Base-Backbone interact. energy: 1.510
local terms energy: -241.119220
where:
bonds (distance) C4'-P energy: -48.085
bonds (distance) P-C4' energy: -41.765
flat angles C4'-P-C4' energy: -60.553
flat angles P-C4'-P energy: -33.697
tors. eta vs tors. theta energy: -57.019
Dist. restrs. and SS energy: 7.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 117
Temperature: 0.800000
Total energy: -1161.031358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.031358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.051056 (E_RNA)
where:
Base-Base interactions energy: -826.436
where: short stacking energy: -328.379
Base-Backbone interact. energy: 3.533
local terms energy: -339.149021
where:
bonds (distance) C4'-P energy: -66.890
bonds (distance) P-C4' energy: -65.058
flat angles C4'-P-C4' energy: -74.010
flat angles P-C4'-P energy: -40.411
tors. eta vs tors. theta energy: -92.781
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 117
Temperature: 0.861111
Total energy: -1106.655986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.655986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.015318 (E_RNA)
where:
Base-Base interactions energy: -800.834
where: short stacking energy: -309.973
Base-Backbone interact. energy: -3.064
local terms energy: -308.116620
where:
bonds (distance) C4'-P energy: -57.709
bonds (distance) P-C4' energy: -60.766
flat angles C4'-P-C4' energy: -59.894
flat angles P-C4'-P energy: -41.638
tors. eta vs tors. theta energy: -88.111
Dist. restrs. and SS energy: 5.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 117
Temperature: 0.922222
Total energy: -1063.168060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.168060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.353471 (E_RNA)
where:
Base-Base interactions energy: -769.114
where: short stacking energy: -294.000
Base-Backbone interact. energy: 2.008
local terms energy: -301.247201
where:
bonds (distance) C4'-P energy: -57.077
bonds (distance) P-C4' energy: -57.452
flat angles C4'-P-C4' energy: -67.851
flat angles P-C4'-P energy: -36.770
tors. eta vs tors. theta energy: -82.096
Dist. restrs. and SS energy: 5.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 117
Temperature: 0.983333
Total energy: -1041.149158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.149158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.599140 (E_RNA)
where:
Base-Base interactions energy: -743.957
where: short stacking energy: -276.182
Base-Backbone interact. energy: 0.522
local terms energy: -299.164150
where:
bonds (distance) C4'-P energy: -60.065
bonds (distance) P-C4' energy: -50.442
flat angles C4'-P-C4' energy: -62.795
flat angles P-C4'-P energy: -50.782
tors. eta vs tors. theta energy: -75.080
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: 5, replica: 2
=====================================
Write number: 117
Temperature: 1.044444
Total energy: -1009.886188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.886188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.946315 (E_RNA)
where:
Base-Base interactions energy: -714.188
where: short stacking energy: -265.143
Base-Backbone interact. energy: 3.807
local terms energy: -303.565217
where:
bonds (distance) C4'-P energy: -52.957
bonds (distance) P-C4' energy: -60.269
flat angles C4'-P-C4' energy: -62.911
flat angles P-C4'-P energy: -45.582
tors. eta vs tors. theta energy: -81.846
Dist. restrs. and SS energy: 4.060 (S_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: 117
Temperature: 1.105556
Total energy: -972.822506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.822506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.094376 (E_RNA)
where:
Base-Base interactions energy: -707.566
where: short stacking energy: -273.727
Base-Backbone interact. energy: 0.781
local terms energy: -270.310036
where:
bonds (distance) C4'-P energy: -44.254
bonds (distance) P-C4' energy: -54.295
flat angles C4'-P-C4' energy: -62.044
flat angles P-C4'-P energy: -34.715
tors. eta vs tors. theta energy: -75.002
Dist. restrs. and SS energy: 4.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 117
Temperature: 1.166667
Total energy: -926.785640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.785640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.351034 (E_RNA)
where:
Base-Base interactions energy: -672.695
where: short stacking energy: -257.209
Base-Backbone interact. energy: -2.468
local terms energy: -266.188975
where:
bonds (distance) C4'-P energy: -52.666
bonds (distance) P-C4' energy: -56.716
flat angles C4'-P-C4' energy: -54.670
flat angles P-C4'-P energy: -36.339
tors. eta vs tors. theta energy: -65.798
Dist. restrs. and SS energy: 14.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 117
Temperature: 1.227778
Total energy: -918.170201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.170201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.661295 (E_RNA)
where:
Base-Base interactions energy: -662.539
where: short stacking energy: -250.873
Base-Backbone interact. energy: 1.099
local terms energy: -261.220685
where:
bonds (distance) C4'-P energy: -44.872
bonds (distance) P-C4' energy: -45.968
flat angles C4'-P-C4' energy: -59.070
flat angles P-C4'-P energy: -44.209
tors. eta vs tors. theta energy: -67.102
Dist. restrs. and SS energy: 4.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 117
Temperature: 1.288889
Total energy: -860.031699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.031699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.004218 (E_RNA)
where:
Base-Base interactions energy: -645.808
where: short stacking energy: -241.463
Base-Backbone interact. energy: 1.146
local terms energy: -222.342700
where:
bonds (distance) C4'-P energy: -32.545
bonds (distance) P-C4' energy: -38.564
flat angles C4'-P-C4' energy: -52.533
flat angles P-C4'-P energy: -39.156
tors. eta vs tors. theta energy: -59.544
Dist. restrs. and SS energy: 6.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -874.496539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.496539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.089674 (E_RNA)
where:
Base-Base interactions energy: -638.358
where: short stacking energy: -251.828
Base-Backbone interact. energy: -0.434
local terms energy: -243.296872
where:
bonds (distance) C4'-P energy: -38.328
bonds (distance) P-C4' energy: -39.705
flat angles C4'-P-C4' energy: -57.411
flat angles P-C4'-P energy: -36.249
tors. eta vs tors. theta energy: -71.603
Dist. restrs. and SS energy: 7.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 118
Temperature: 0.800000
Total energy: -1153.159237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.159237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.704835 (E_RNA)
where:
Base-Base interactions energy: -822.732
where: short stacking energy: -327.132
Base-Backbone interact. energy: -2.550
local terms energy: -328.422363
where:
bonds (distance) C4'-P energy: -61.170
bonds (distance) P-C4' energy: -56.631
flat angles C4'-P-C4' energy: -70.162
flat angles P-C4'-P energy: -50.364
tors. eta vs tors. theta energy: -90.095
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: 3
=====================================
Write number: 118
Temperature: 0.861111
Total energy: -1124.471489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.471489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.299165 (E_RNA)
where:
Base-Base interactions energy: -814.334
where: short stacking energy: -321.100
Base-Backbone interact. energy: -2.291
local terms energy: -312.674532
where:
bonds (distance) C4'-P energy: -63.470
bonds (distance) P-C4' energy: -50.152
flat angles C4'-P-C4' energy: -71.829
flat angles P-C4'-P energy: -40.543
tors. eta vs tors. theta energy: -86.680
Dist. restrs. and SS energy: 4.828 (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: 1
=====================================
Write number: 118
Temperature: 0.922222
Total energy: -1077.130673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.130673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.565000 (E_RNA)
where:
Base-Base interactions energy: -781.570
where: short stacking energy: -297.274
Base-Backbone interact. energy: -1.710
local terms energy: -301.285364
where:
bonds (distance) C4'-P energy: -49.764
bonds (distance) P-C4' energy: -56.050
flat angles C4'-P-C4' energy: -68.735
flat angles P-C4'-P energy: -46.622
tors. eta vs tors. theta energy: -80.115
Dist. restrs. and SS energy: 7.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 118
Temperature: 0.983333
Total energy: -1040.477757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.477757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.082007 (E_RNA)
where:
Base-Base interactions energy: -751.772
where: short stacking energy: -291.945
Base-Backbone interact. energy: 1.265
local terms energy: -290.575643
where:
bonds (distance) C4'-P energy: -55.947
bonds (distance) P-C4' energy: -62.365
flat angles C4'-P-C4' energy: -54.602
flat angles P-C4'-P energy: -42.465
tors. eta vs tors. theta energy: -75.196
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: 5, replica: 6
=====================================
Write number: 118
Temperature: 1.044444
Total energy: -1001.324606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.324606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.804519 (E_RNA)
where:
Base-Base interactions energy: -709.372
where: short stacking energy: -268.120
Base-Backbone interact. energy: -0.515
local terms energy: -292.917593
where:
bonds (distance) C4'-P energy: -54.146
bonds (distance) P-C4' energy: -48.548
flat angles C4'-P-C4' energy: -65.339
flat angles P-C4'-P energy: -50.155
tors. eta vs tors. theta energy: -74.730
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 118
Temperature: 1.105556
Total energy: -1004.031855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.031855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.248682 (E_RNA)
where:
Base-Base interactions energy: -726.328
where: short stacking energy: -270.171
Base-Backbone interact. energy: 2.267
local terms energy: -283.187859
where:
bonds (distance) C4'-P energy: -49.636
bonds (distance) P-C4' energy: -48.078
flat angles C4'-P-C4' energy: -60.093
flat angles P-C4'-P energy: -46.174
tors. eta vs tors. theta energy: -79.207
Dist. restrs. and SS energy: 3.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 118
Temperature: 1.166667
Total energy: -909.452411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.452411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.110959 (E_RNA)
where:
Base-Base interactions energy: -662.315
where: short stacking energy: -256.228
Base-Backbone interact. energy: -0.619
local terms energy: -259.177592
where:
bonds (distance) C4'-P energy: -44.428
bonds (distance) P-C4' energy: -50.224
flat angles C4'-P-C4' energy: -46.445
flat angles P-C4'-P energy: -47.174
tors. eta vs tors. theta energy: -70.907
Dist. restrs. and SS energy: 12.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 118
Temperature: 1.227778
Total energy: -911.714639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.714639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.664727 (E_RNA)
where:
Base-Base interactions energy: -641.787
where: short stacking energy: -248.259
Base-Backbone interact. energy: -1.929
local terms energy: -271.949293
where:
bonds (distance) C4'-P energy: -47.521
bonds (distance) P-C4' energy: -57.353
flat angles C4'-P-C4' energy: -62.929
flat angles P-C4'-P energy: -40.892
tors. eta vs tors. theta energy: -63.254
Dist. restrs. and SS energy: 3.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 118
Temperature: 1.288889
Total energy: -892.948845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.948845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.955944 (E_RNA)
where:
Base-Base interactions energy: -665.562
where: short stacking energy: -251.225
Base-Backbone interact. energy: 1.995
local terms energy: -240.388583
where:
bonds (distance) C4'-P energy: -37.710
bonds (distance) P-C4' energy: -45.235
flat angles C4'-P-C4' energy: -49.035
flat angles P-C4'-P energy: -34.681
tors. eta vs tors. theta energy: -73.728
Dist. restrs. and SS energy: 11.007 (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: 8
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -846.099381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.099381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.032762 (E_RNA)
where:
Base-Base interactions energy: -619.326
where: short stacking energy: -246.891
Base-Backbone interact. energy: 1.896
local terms energy: -231.602628
where:
bonds (distance) C4'-P energy: -35.082
bonds (distance) P-C4' energy: -39.688
flat angles C4'-P-C4' energy: -50.822
flat angles P-C4'-P energy: -38.925
tors. eta vs tors. theta energy: -67.086
Dist. restrs. and SS energy: 2.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 119
Temperature: 0.800000
Total energy: -1170.027608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.027608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.762659 (E_RNA)
where:
Base-Base interactions energy: -830.166
where: short stacking energy: -321.729
Base-Backbone interact. energy: -0.320
local terms energy: -340.276793
where:
bonds (distance) C4'-P energy: -66.052
bonds (distance) P-C4' energy: -66.210
flat angles C4'-P-C4' energy: -70.203
flat angles P-C4'-P energy: -47.561
tors. eta vs tors. theta energy: -90.250
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: 3
=====================================
Write number: 119
Temperature: 0.861111
Total energy: -1108.979364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.979364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.650103 (E_RNA)
where:
Base-Base interactions energy: -794.863
where: short stacking energy: -309.420
Base-Backbone interact. energy: -1.782
local terms energy: -319.005436
where:
bonds (distance) C4'-P energy: -63.221
bonds (distance) P-C4' energy: -55.385
flat angles C4'-P-C4' energy: -63.544
flat angles P-C4'-P energy: -49.331
tors. eta vs tors. theta energy: -87.524
Dist. restrs. and SS energy: 6.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 119
Temperature: 0.922222
Total energy: -1085.296867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.296867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.250339 (E_RNA)
where:
Base-Base interactions energy: -792.345
where: short stacking energy: -316.301
Base-Backbone interact. energy: -0.406
local terms energy: -299.499756
where:
bonds (distance) C4'-P energy: -54.339
bonds (distance) P-C4' energy: -49.800
flat angles C4'-P-C4' energy: -63.434
flat angles P-C4'-P energy: -46.034
tors. eta vs tors. theta energy: -85.893
Dist. restrs. and SS energy: 6.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 119
Temperature: 0.983333
Total energy: -1031.737699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.737699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.160001 (E_RNA)
where:
Base-Base interactions energy: -761.728
where: short stacking energy: -292.020
Base-Backbone interact. energy: 2.449
local terms energy: -275.881611
where:
bonds (distance) C4'-P energy: -47.927
bonds (distance) P-C4' energy: -46.384
flat angles C4'-P-C4' energy: -63.156
flat angles P-C4'-P energy: -44.519
tors. eta vs tors. theta energy: -73.895
Dist. restrs. and SS energy: 3.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 119
Temperature: 1.044444
Total energy: -990.091728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.091728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.189992 (E_RNA)
where:
Base-Base interactions energy: -718.247
where: short stacking energy: -262.078
Base-Backbone interact. energy: -1.287
local terms energy: -272.656312
where:
bonds (distance) C4'-P energy: -52.669
bonds (distance) P-C4' energy: -52.208
flat angles C4'-P-C4' energy: -60.055
flat angles P-C4'-P energy: -38.382
tors. eta vs tors. theta energy: -69.342
Dist. restrs. and SS energy: 2.098 (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: 2
=====================================
Write number: 119
Temperature: 1.105556
Total energy: -989.130674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.130674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.668778 (E_RNA)
where:
Base-Base interactions energy: -711.266
where: short stacking energy: -280.733
Base-Backbone interact. energy: -0.880
local terms energy: -282.522487
where:
bonds (distance) C4'-P energy: -47.432
bonds (distance) P-C4' energy: -49.372
flat angles C4'-P-C4' energy: -62.765
flat angles P-C4'-P energy: -44.969
tors. eta vs tors. theta energy: -77.984
Dist. restrs. and SS energy: 5.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 119
Temperature: 1.166667
Total energy: -918.246944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.246944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.130454 (E_RNA)
where:
Base-Base interactions energy: -680.020
where: short stacking energy: -254.740
Base-Backbone interact. energy: 1.565
local terms energy: -253.676104
where:
bonds (distance) C4'-P energy: -47.770
bonds (distance) P-C4' energy: -53.726
flat angles C4'-P-C4' energy: -58.020
flat angles P-C4'-P energy: -32.891
tors. eta vs tors. theta energy: -61.268
Dist. restrs. and SS energy: 13.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 119
Temperature: 1.227778
Total energy: -920.151261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.151261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.389930 (E_RNA)
where:
Base-Base interactions energy: -671.534
where: short stacking energy: -254.273
Base-Backbone interact. energy: 0.231
local terms energy: -253.086752
where:
bonds (distance) C4'-P energy: -35.205
bonds (distance) P-C4' energy: -51.587
flat angles C4'-P-C4' energy: -51.480
flat angles P-C4'-P energy: -40.787
tors. eta vs tors. theta energy: -74.028
Dist. restrs. and SS energy: 4.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 119
Temperature: 1.288889
Total energy: -914.395570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.395570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.318799 (E_RNA)
where:
Base-Base interactions energy: -650.324
where: short stacking energy: -248.339
Base-Backbone interact. energy: -0.053
local terms energy: -266.942225
where:
bonds (distance) C4'-P energy: -45.327
bonds (distance) P-C4' energy: -57.385
flat angles C4'-P-C4' energy: -60.386
flat angles P-C4'-P energy: -41.847
tors. eta vs tors. theta energy: -61.997
Dist. restrs. and SS energy: 2.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -838.753354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.753354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.586322 (E_RNA)
where:
Base-Base interactions energy: -609.894
where: short stacking energy: -229.443
Base-Backbone interact. energy: 0.248
local terms energy: -233.940241
where:
bonds (distance) C4'-P energy: -33.644
bonds (distance) P-C4' energy: -47.890
flat angles C4'-P-C4' energy: -55.055
flat angles P-C4'-P energy: -32.761
tors. eta vs tors. theta energy: -64.590
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: 5
=====================================
Write number: 120
Temperature: 0.800000
Total energy: -1155.479617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.479617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.063342 (E_RNA)
where:
Base-Base interactions energy: -827.313
where: short stacking energy: -309.196
Base-Backbone interact. energy: -1.366
local terms energy: -327.384267
where:
bonds (distance) C4'-P energy: -61.802
bonds (distance) P-C4' energy: -62.532
flat angles C4'-P-C4' energy: -68.142
flat angles P-C4'-P energy: -45.696
tors. eta vs tors. theta energy: -89.212
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 120
Temperature: 0.861111
Total energy: -1101.646969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.646969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.728166 (E_RNA)
where:
Base-Base interactions energy: -804.130
where: short stacking energy: -322.351
Base-Backbone interact. energy: -1.502
local terms energy: -304.095441
where:
bonds (distance) C4'-P energy: -55.486
bonds (distance) P-C4' energy: -49.885
flat angles C4'-P-C4' energy: -66.366
flat angles P-C4'-P energy: -46.735
tors. eta vs tors. theta energy: -85.623
Dist. restrs. and SS energy: 8.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 120
Temperature: 0.922222
Total energy: -1071.405269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.405269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.704697 (E_RNA)
where:
Base-Base interactions energy: -770.289
where: short stacking energy: -294.904
Base-Backbone interact. energy: -0.549
local terms energy: -306.866168
where:
bonds (distance) C4'-P energy: -55.863
bonds (distance) P-C4' energy: -56.130
flat angles C4'-P-C4' energy: -67.934
flat angles P-C4'-P energy: -40.317
tors. eta vs tors. theta energy: -86.622
Dist. restrs. and SS energy: 6.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 120
Temperature: 0.983333
Total energy: -1060.925681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.925681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.953837 (E_RNA)
where:
Base-Base interactions energy: -782.036
where: short stacking energy: -293.764
Base-Backbone interact. energy: -1.335
local terms energy: -284.582460
where:
bonds (distance) C4'-P energy: -47.405
bonds (distance) P-C4' energy: -56.701
flat angles C4'-P-C4' energy: -59.327
flat angles P-C4'-P energy: -41.283
tors. eta vs tors. theta energy: -79.867
Dist. restrs. and SS energy: 7.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 120
Temperature: 1.044444
Total energy: -1007.913827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.913827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.478730 (E_RNA)
where:
Base-Base interactions energy: -721.253
where: short stacking energy: -271.143
Base-Backbone interact. energy: 2.479
local terms energy: -290.704208
where:
bonds (distance) C4'-P energy: -58.688
bonds (distance) P-C4' energy: -54.577
flat angles C4'-P-C4' energy: -67.439
flat angles P-C4'-P energy: -43.252
tors. eta vs tors. theta energy: -66.749
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 120
Temperature: 1.105556
Total energy: -987.667414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.667414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.109728 (E_RNA)
where:
Base-Base interactions energy: -714.428
where: short stacking energy: -273.033
Base-Backbone interact. energy: 1.401
local terms energy: -278.082747
where:
bonds (distance) C4'-P energy: -47.665
bonds (distance) P-C4' energy: -53.908
flat angles C4'-P-C4' energy: -64.381
flat angles P-C4'-P energy: -35.164
tors. eta vs tors. theta energy: -76.965
Dist. restrs. and SS energy: 3.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 120
Temperature: 1.166667
Total energy: -952.938737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.938737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.082799 (E_RNA)
where:
Base-Base interactions energy: -706.043
where: short stacking energy: -254.791
Base-Backbone interact. energy: 6.869
local terms energy: -257.908864
where:
bonds (distance) C4'-P energy: -43.667
bonds (distance) P-C4' energy: -51.773
flat angles C4'-P-C4' energy: -59.959
flat angles P-C4'-P energy: -33.694
tors. eta vs tors. theta energy: -68.816
Dist. restrs. and SS energy: 4.144 (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: 7
=====================================
Write number: 120
Temperature: 1.227778
Total energy: -909.357275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.357275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.460221 (E_RNA)
where:
Base-Base interactions energy: -646.093
where: short stacking energy: -255.154
Base-Backbone interact. energy: -1.589
local terms energy: -267.777785
where:
bonds (distance) C4'-P energy: -51.539
bonds (distance) P-C4' energy: -52.951
flat angles C4'-P-C4' energy: -54.404
flat angles P-C4'-P energy: -39.141
tors. eta vs tors. theta energy: -69.743
Dist. restrs. and SS energy: 6.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 120
Temperature: 1.288889
Total energy: -928.766473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.766473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.418420 (E_RNA)
where:
Base-Base interactions energy: -685.741
where: short stacking energy: -265.946
Base-Backbone interact. energy: 2.118
local terms energy: -250.795430
where:
bonds (distance) C4'-P energy: -50.506
bonds (distance) P-C4' energy: -47.956
flat angles C4'-P-C4' energy: -52.136
flat angles P-C4'-P energy: -28.724
tors. eta vs tors. theta energy: -71.474
Dist. restrs. and SS energy: 5.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -815.026142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.026142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.185004 (E_RNA)
where:
Base-Base interactions energy: -616.060
where: short stacking energy: -231.976
Base-Backbone interact. energy: -0.903
local terms energy: -207.221833
where:
bonds (distance) C4'-P energy: -43.734
bonds (distance) P-C4' energy: -39.511
flat angles C4'-P-C4' energy: -38.579
flat angles P-C4'-P energy: -30.025
tors. eta vs tors. theta energy: -55.372
Dist. restrs. and SS energy: 9.159 (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: 5
=====================================
Write number: 121
Temperature: 0.800000
Total energy: -1153.226669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.226669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.557664 (E_RNA)
where:
Base-Base interactions energy: -831.951
where: short stacking energy: -313.457
Base-Backbone interact. energy: -1.358
local terms energy: -320.248678
where:
bonds (distance) C4'-P energy: -59.795
bonds (distance) P-C4' energy: -66.432
flat angles C4'-P-C4' energy: -65.398
flat angles P-C4'-P energy: -45.945
tors. eta vs tors. theta energy: -82.680
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 121
Temperature: 0.861111
Total energy: -1099.857387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.857387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.905499 (E_RNA)
where:
Base-Base interactions energy: -788.795
where: short stacking energy: -308.510
Base-Backbone interact. energy: -0.229
local terms energy: -317.881438
where:
bonds (distance) C4'-P energy: -60.656
bonds (distance) P-C4' energy: -60.712
flat angles C4'-P-C4' energy: -63.379
flat angles P-C4'-P energy: -43.776
tors. eta vs tors. theta energy: -89.358
Dist. restrs. and SS energy: 7.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 121
Temperature: 0.922222
Total energy: -1073.547386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.547386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.254517 (E_RNA)
where:
Base-Base interactions energy: -772.096
where: short stacking energy: -309.125
Base-Backbone interact. energy: 0.492
local terms energy: -305.650029
where:
bonds (distance) C4'-P energy: -52.824
bonds (distance) P-C4' energy: -61.824
flat angles C4'-P-C4' energy: -73.611
flat angles P-C4'-P energy: -35.476
tors. eta vs tors. theta energy: -81.914
Dist. restrs. and SS energy: 3.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 121
Temperature: 0.983333
Total energy: -1033.599442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.599442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.376420 (E_RNA)
where:
Base-Base interactions energy: -753.647
where: short stacking energy: -286.753
Base-Backbone interact. energy: -0.686
local terms energy: -284.043419
where:
bonds (distance) C4'-P energy: -44.186
bonds (distance) P-C4' energy: -58.634
flat angles C4'-P-C4' energy: -64.460
flat angles P-C4'-P energy: -42.373
tors. eta vs tors. theta energy: -74.390
Dist. restrs. and SS energy: 4.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 121
Temperature: 1.044444
Total energy: -990.394090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.394090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.396802 (E_RNA)
where:
Base-Base interactions energy: -701.557
where: short stacking energy: -264.635
Base-Backbone interact. energy: -2.111
local terms energy: -289.728355
where:
bonds (distance) C4'-P energy: -59.407
bonds (distance) P-C4' energy: -57.675
flat angles C4'-P-C4' energy: -60.021
flat angles P-C4'-P energy: -43.362
tors. eta vs tors. theta energy: -69.262
Dist. restrs. and SS energy: 3.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 121
Temperature: 1.105556
Total energy: -983.288283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.288283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.174906 (E_RNA)
where:
Base-Base interactions energy: -695.897
where: short stacking energy: -258.973
Base-Backbone interact. energy: -0.432
local terms energy: -289.846566
where:
bonds (distance) C4'-P energy: -59.147
bonds (distance) P-C4' energy: -58.426
flat angles C4'-P-C4' energy: -59.427
flat angles P-C4'-P energy: -41.357
tors. eta vs tors. theta energy: -71.490
Dist. restrs. and SS energy: 2.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 121
Temperature: 1.166667
Total energy: -921.867060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.867060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.145696 (E_RNA)
where:
Base-Base interactions energy: -683.468
where: short stacking energy: -249.811
Base-Backbone interact. energy: 2.263
local terms energy: -244.940854
where:
bonds (distance) C4'-P energy: -42.424
bonds (distance) P-C4' energy: -49.044
flat angles C4'-P-C4' energy: -54.543
flat angles P-C4'-P energy: -34.757
tors. eta vs tors. theta energy: -64.173
Dist. restrs. and SS energy: 4.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 121
Temperature: 1.227778
Total energy: -945.955314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.955314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.076497 (E_RNA)
where:
Base-Base interactions energy: -686.403
where: short stacking energy: -256.097
Base-Backbone interact. energy: 1.725
local terms energy: -262.398011
where:
bonds (distance) C4'-P energy: -43.846
bonds (distance) P-C4' energy: -50.964
flat angles C4'-P-C4' energy: -59.257
flat angles P-C4'-P energy: -37.733
tors. eta vs tors. theta energy: -70.598
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 121
Temperature: 1.288889
Total energy: -893.090695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.090695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.002648 (E_RNA)
where:
Base-Base interactions energy: -645.383
where: short stacking energy: -239.859
Base-Backbone interact. energy: -2.274
local terms energy: -252.345796
where:
bonds (distance) C4'-P energy: -58.039
bonds (distance) P-C4' energy: -44.325
flat angles C4'-P-C4' energy: -43.061
flat angles P-C4'-P energy: -37.291
tors. eta vs tors. theta energy: -69.630
Dist. restrs. and SS energy: 6.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -835.384209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.384209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.832266 (E_RNA)
where:
Base-Base interactions energy: -611.298
where: short stacking energy: -235.809
Base-Backbone interact. energy: 0.456
local terms energy: -232.990562
where:
bonds (distance) C4'-P energy: -41.922
bonds (distance) P-C4' energy: -45.948
flat angles C4'-P-C4' energy: -62.350
flat angles P-C4'-P energy: -26.700
tors. eta vs tors. theta energy: -56.071
Dist. restrs. and SS energy: 8.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 122
Temperature: 0.800000
Total energy: -1155.607608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.607608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.337135 (E_RNA)
where:
Base-Base interactions energy: -839.409
where: short stacking energy: -319.454
Base-Backbone interact. energy: -1.251
local terms energy: -315.677535
where:
bonds (distance) C4'-P energy: -62.007
bonds (distance) P-C4' energy: -53.347
flat angles C4'-P-C4' energy: -69.291
flat angles P-C4'-P energy: -44.829
tors. eta vs tors. theta energy: -86.204
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: 3
=====================================
Write number: 122
Temperature: 0.861111
Total energy: -1102.778342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.778342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.653953 (E_RNA)
where:
Base-Base interactions energy: -796.310
where: short stacking energy: -311.887
Base-Backbone interact. energy: -0.533
local terms energy: -315.810172
where:
bonds (distance) C4'-P energy: -59.136
bonds (distance) P-C4' energy: -59.992
flat angles C4'-P-C4' energy: -65.251
flat angles P-C4'-P energy: -44.599
tors. eta vs tors. theta energy: -86.831
Dist. restrs. and SS energy: 9.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 122
Temperature: 0.922222
Total energy: -1074.253368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.253368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.241095 (E_RNA)
where:
Base-Base interactions energy: -771.595
where: short stacking energy: -290.225
Base-Backbone interact. energy: 0.736
local terms energy: -306.382318
where:
bonds (distance) C4'-P energy: -52.732
bonds (distance) P-C4' energy: -53.913
flat angles C4'-P-C4' energy: -67.951
flat angles P-C4'-P energy: -47.958
tors. eta vs tors. theta energy: -83.828
Dist. restrs. and SS energy: 2.988 (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: 1
=====================================
Write number: 122
Temperature: 0.983333
Total energy: -1059.610787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.610787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.567664 (E_RNA)
where:
Base-Base interactions energy: -760.019
where: short stacking energy: -297.273
Base-Backbone interact. energy: 1.076
local terms energy: -307.624522
where:
bonds (distance) C4'-P energy: -51.498
bonds (distance) P-C4' energy: -62.723
flat angles C4'-P-C4' energy: -61.725
flat angles P-C4'-P energy: -47.333
tors. eta vs tors. theta energy: -84.344
Dist. restrs. and SS energy: 6.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 122
Temperature: 1.044444
Total energy: -1002.583609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.583609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.211706 (E_RNA)
where:
Base-Base interactions energy: -704.008
where: short stacking energy: -265.299
Base-Backbone interact. energy: 1.023
local terms energy: -310.225868
where:
bonds (distance) C4'-P energy: -59.246
bonds (distance) P-C4' energy: -57.699
flat angles C4'-P-C4' energy: -63.080
flat angles P-C4'-P energy: -48.563
tors. eta vs tors. theta energy: -81.638
Dist. restrs. and SS energy: 10.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 122
Temperature: 1.105556
Total energy: -1003.374824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.374824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.138843 (E_RNA)
where:
Base-Base interactions energy: -724.449
where: short stacking energy: -273.314
Base-Backbone interact. energy: 7.692
local terms energy: -287.381105
where:
bonds (distance) C4'-P energy: -54.041
bonds (distance) P-C4' energy: -59.796
flat angles C4'-P-C4' energy: -61.892
flat angles P-C4'-P energy: -38.678
tors. eta vs tors. theta energy: -72.974
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: 7, replica: 9
=====================================
Write number: 122
Temperature: 1.166667
Total energy: -963.522681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.522681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.085843 (E_RNA)
where:
Base-Base interactions energy: -701.926
where: short stacking energy: -281.085
Base-Backbone interact. energy: -2.263
local terms energy: -260.896805
where:
bonds (distance) C4'-P energy: -43.961
bonds (distance) P-C4' energy: -53.556
flat angles C4'-P-C4' energy: -50.498
flat angles P-C4'-P energy: -34.734
tors. eta vs tors. theta energy: -78.148
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 122
Temperature: 1.227778
Total energy: -921.671489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.671489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.429111 (E_RNA)
where:
Base-Base interactions energy: -672.871
where: short stacking energy: -248.052
Base-Backbone interact. energy: -0.566
local terms energy: -257.992388
where:
bonds (distance) C4'-P energy: -54.013
bonds (distance) P-C4' energy: -35.249
flat angles C4'-P-C4' energy: -52.601
flat angles P-C4'-P energy: -42.955
tors. eta vs tors. theta energy: -73.175
Dist. restrs. and SS energy: 9.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 122
Temperature: 1.288889
Total energy: -894.209231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.209231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.363707 (E_RNA)
where:
Base-Base interactions energy: -641.402
where: short stacking energy: -246.296
Base-Backbone interact. energy: -1.119
local terms energy: -254.842702
where:
bonds (distance) C4'-P energy: -49.132
bonds (distance) P-C4' energy: -42.419
flat angles C4'-P-C4' energy: -60.573
flat angles P-C4'-P energy: -39.637
tors. eta vs tors. theta energy: -63.082
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: 10, replica: 8
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -816.859653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.859653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.449045 (E_RNA)
where:
Base-Base interactions energy: -590.134
where: short stacking energy: -213.595
Base-Backbone interact. energy: -1.204
local terms energy: -232.111217
where:
bonds (distance) C4'-P energy: -49.223
bonds (distance) P-C4' energy: -49.165
flat angles C4'-P-C4' energy: -55.078
flat angles P-C4'-P energy: -25.733
tors. eta vs tors. theta energy: -52.912
Dist. restrs. and SS energy: 6.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 123
Temperature: 0.800000
Total energy: -1182.058394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.058394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.341640 (E_RNA)
where:
Base-Base interactions energy: -838.831
where: short stacking energy: -321.843
Base-Backbone interact. energy: -1.423
local terms energy: -342.086875
where:
bonds (distance) C4'-P energy: -69.856
bonds (distance) P-C4' energy: -64.028
flat angles C4'-P-C4' energy: -69.903
flat angles P-C4'-P energy: -48.065
tors. eta vs tors. theta energy: -90.235
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 123
Temperature: 0.861111
Total energy: -1104.954572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.954572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.598733 (E_RNA)
where:
Base-Base interactions energy: -796.987
where: short stacking energy: -306.422
Base-Backbone interact. energy: 0.125
local terms energy: -317.736650
where:
bonds (distance) C4'-P energy: -53.902
bonds (distance) P-C4' energy: -64.198
flat angles C4'-P-C4' energy: -62.927
flat angles P-C4'-P energy: -54.677
tors. eta vs tors. theta energy: -82.033
Dist. restrs. and SS energy: 9.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 123
Temperature: 0.922222
Total energy: -1057.365504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.365504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.318774 (E_RNA)
where:
Base-Base interactions energy: -747.633
where: short stacking energy: -301.770
Base-Backbone interact. energy: 0.145
local terms energy: -313.830583
where:
bonds (distance) C4'-P energy: -56.581
bonds (distance) P-C4' energy: -61.242
flat angles C4'-P-C4' energy: -60.434
flat angles P-C4'-P energy: -50.645
tors. eta vs tors. theta energy: -84.929
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: 4, replica: 1
=====================================
Write number: 123
Temperature: 0.983333
Total energy: -1047.563110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.563110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.050081 (E_RNA)
where:
Base-Base interactions energy: -762.856
where: short stacking energy: -296.821
Base-Backbone interact. energy: 1.327
local terms energy: -291.520865
where:
bonds (distance) C4'-P energy: -53.683
bonds (distance) P-C4' energy: -51.414
flat angles C4'-P-C4' energy: -65.510
flat angles P-C4'-P energy: -39.129
tors. eta vs tors. theta energy: -81.785
Dist. restrs. and SS energy: 5.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 123
Temperature: 1.044444
Total energy: -993.057286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.057286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.190138 (E_RNA)
where:
Base-Base interactions energy: -702.013
where: short stacking energy: -275.371
Base-Backbone interact. energy: 0.794
local terms energy: -297.970381
where:
bonds (distance) C4'-P energy: -56.727
bonds (distance) P-C4' energy: -54.309
flat angles C4'-P-C4' energy: -64.985
flat angles P-C4'-P energy: -45.299
tors. eta vs tors. theta energy: -76.650
Dist. restrs. and SS energy: 6.133 (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: 10
=====================================
Write number: 123
Temperature: 1.105556
Total energy: -975.525988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.525988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.284809 (E_RNA)
where:
Base-Base interactions energy: -702.124
where: short stacking energy: -264.173
Base-Backbone interact. energy: -1.954
local terms energy: -274.206582
where:
bonds (distance) C4'-P energy: -46.995
bonds (distance) P-C4' energy: -51.894
flat angles C4'-P-C4' energy: -56.891
flat angles P-C4'-P energy: -46.681
tors. eta vs tors. theta energy: -71.745
Dist. restrs. and SS energy: 2.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 123
Temperature: 1.166667
Total energy: -964.284088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.284088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.318341 (E_RNA)
where:
Base-Base interactions energy: -704.055
where: short stacking energy: -272.198
Base-Backbone interact. energy: -1.182
local terms energy: -262.081217
where:
bonds (distance) C4'-P energy: -47.615
bonds (distance) P-C4' energy: -55.615
flat angles C4'-P-C4' energy: -56.241
flat angles P-C4'-P energy: -34.700
tors. eta vs tors. theta energy: -67.909
Dist. restrs. and SS energy: 3.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 123
Temperature: 1.227778
Total energy: -912.796376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.796376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.912402 (E_RNA)
where:
Base-Base interactions energy: -656.523
where: short stacking energy: -245.521
Base-Backbone interact. energy: -2.323
local terms energy: -264.066751
where:
bonds (distance) C4'-P energy: -54.688
bonds (distance) P-C4' energy: -55.459
flat angles C4'-P-C4' energy: -50.419
flat angles P-C4'-P energy: -41.528
tors. eta vs tors. theta energy: -61.972
Dist. restrs. and SS energy: 10.116 (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: 7
=====================================
Write number: 123
Temperature: 1.288889
Total energy: -899.876000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.876000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.188143 (E_RNA)
where:
Base-Base interactions energy: -662.808
where: short stacking energy: -248.350
Base-Backbone interact. energy: -3.591
local terms energy: -238.789188
where:
bonds (distance) C4'-P energy: -46.484
bonds (distance) P-C4' energy: -48.370
flat angles C4'-P-C4' energy: -53.618
flat angles P-C4'-P energy: -26.562
tors. eta vs tors. theta energy: -63.755
Dist. restrs. and SS energy: 5.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -851.821754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.821754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.729133 (E_RNA)
where:
Base-Base interactions energy: -614.683
where: short stacking energy: -226.586
Base-Backbone interact. energy: -0.628
local terms energy: -239.417759
where:
bonds (distance) C4'-P energy: -49.796
bonds (distance) P-C4' energy: -51.399
flat angles C4'-P-C4' energy: -57.880
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -58.403
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: 1, replica: 5
=====================================
Write number: 124
Temperature: 0.800000
Total energy: -1148.015459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.015459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.595229 (E_RNA)
where:
Base-Base interactions energy: -818.231
where: short stacking energy: -321.687
Base-Backbone interact. energy: -0.776
local terms energy: -329.588219
where:
bonds (distance) C4'-P energy: -60.497
bonds (distance) P-C4' energy: -64.675
flat angles C4'-P-C4' energy: -68.312
flat angles P-C4'-P energy: -43.566
tors. eta vs tors. theta energy: -92.538
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 124
Temperature: 0.861111
Total energy: -1114.372264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.372264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.781518 (E_RNA)
where:
Base-Base interactions energy: -816.482
where: short stacking energy: -312.420
Base-Backbone interact. energy: -1.554
local terms energy: -301.745449
where:
bonds (distance) C4'-P energy: -53.629
bonds (distance) P-C4' energy: -56.037
flat angles C4'-P-C4' energy: -64.571
flat angles P-C4'-P energy: -39.257
tors. eta vs tors. theta energy: -88.251
Dist. restrs. and SS energy: 5.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 124
Temperature: 0.922222
Total energy: -1061.551436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.551436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.933694 (E_RNA)
where:
Base-Base interactions energy: -754.869
where: short stacking energy: -293.234
Base-Backbone interact. energy: -0.500
local terms energy: -311.564930
where:
bonds (distance) C4'-P energy: -61.793
bonds (distance) P-C4' energy: -57.523
flat angles C4'-P-C4' energy: -66.069
flat angles P-C4'-P energy: -46.510
tors. eta vs tors. theta energy: -79.670
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: 4, replica: 1
=====================================
Write number: 124
Temperature: 0.983333
Total energy: -1054.193569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.193569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.007659 (E_RNA)
where:
Base-Base interactions energy: -773.110
where: short stacking energy: -295.752
Base-Backbone interact. energy: -2.639
local terms energy: -284.258582
where:
bonds (distance) C4'-P energy: -51.401
bonds (distance) P-C4' energy: -52.637
flat angles C4'-P-C4' energy: -62.240
flat angles P-C4'-P energy: -31.213
tors. eta vs tors. theta energy: -86.768
Dist. restrs. and SS energy: 5.814 (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: 2
=====================================
Write number: 124
Temperature: 1.044444
Total energy: -1013.174177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.174177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.020804 (E_RNA)
where:
Base-Base interactions energy: -725.569
where: short stacking energy: -264.161
Base-Backbone interact. energy: 1.385
local terms energy: -296.837263
where:
bonds (distance) C4'-P energy: -57.522
bonds (distance) P-C4' energy: -56.714
flat angles C4'-P-C4' energy: -65.763
flat angles P-C4'-P energy: -39.699
tors. eta vs tors. theta energy: -77.139
Dist. restrs. and SS energy: 7.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 124
Temperature: 1.105556
Total energy: -972.345417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.345417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.227364 (E_RNA)
where:
Base-Base interactions energy: -695.935
where: short stacking energy: -263.175
Base-Backbone interact. energy: 1.059
local terms energy: -279.351378
where:
bonds (distance) C4'-P energy: -57.866
bonds (distance) P-C4' energy: -51.126
flat angles C4'-P-C4' energy: -58.875
flat angles P-C4'-P energy: -42.163
tors. eta vs tors. theta energy: -69.321
Dist. restrs. and SS energy: 1.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 124
Temperature: 1.166667
Total energy: -993.661409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.661409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.686979 (E_RNA)
where:
Base-Base interactions energy: -717.045
where: short stacking energy: -266.911
Base-Backbone interact. energy: 1.748
local terms energy: -279.390467
where:
bonds (distance) C4'-P energy: -56.414
bonds (distance) P-C4' energy: -53.395
flat angles C4'-P-C4' energy: -63.445
flat angles P-C4'-P energy: -35.231
tors. eta vs tors. theta energy: -70.905
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: 8, replica: 4
=====================================
Write number: 124
Temperature: 1.227778
Total energy: -898.610116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.610116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.323511 (E_RNA)
where:
Base-Base interactions energy: -649.868
where: short stacking energy: -248.224
Base-Backbone interact. energy: 0.595
local terms energy: -268.050531
where:
bonds (distance) C4'-P energy: -38.804
bonds (distance) P-C4' energy: -54.986
flat angles C4'-P-C4' energy: -65.013
flat angles P-C4'-P energy: -44.232
tors. eta vs tors. theta energy: -65.016
Dist. restrs. and SS energy: 18.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 124
Temperature: 1.288889
Total energy: -918.937698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.937698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.758261 (E_RNA)
where:
Base-Base interactions energy: -665.700
where: short stacking energy: -252.770
Base-Backbone interact. energy: -2.018
local terms energy: -252.039663
where:
bonds (distance) C4'-P energy: -45.252
bonds (distance) P-C4' energy: -51.550
flat angles C4'-P-C4' energy: -53.959
flat angles P-C4'-P energy: -32.396
tors. eta vs tors. theta energy: -68.883
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -817.030022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.030022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.690566 (E_RNA)
where:
Base-Base interactions energy: -592.154
where: short stacking energy: -231.298
Base-Backbone interact. energy: 0.598
local terms energy: -230.135030
where:
bonds (distance) C4'-P energy: -51.736
bonds (distance) P-C4' energy: -28.934
flat angles C4'-P-C4' energy: -54.183
flat angles P-C4'-P energy: -38.761
tors. eta vs tors. theta energy: -56.521
Dist. restrs. and SS energy: 4.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 125
Temperature: 0.800000
Total energy: -1156.442208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.442208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.690347 (E_RNA)
where:
Base-Base interactions energy: -820.657
where: short stacking energy: -325.895
Base-Backbone interact. energy: -0.747
local terms energy: -335.286728
where:
bonds (distance) C4'-P energy: -61.311
bonds (distance) P-C4' energy: -68.760
flat angles C4'-P-C4' energy: -72.955
flat angles P-C4'-P energy: -44.967
tors. eta vs tors. theta energy: -87.294
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 125
Temperature: 0.861111
Total energy: -1094.784730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.784730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.670123 (E_RNA)
where:
Base-Base interactions energy: -798.264
where: short stacking energy: -317.575
Base-Backbone interact. energy: 1.792
local terms energy: -306.197470
where:
bonds (distance) C4'-P energy: -51.616
bonds (distance) P-C4' energy: -59.612
flat angles C4'-P-C4' energy: -67.091
flat angles P-C4'-P energy: -43.827
tors. eta vs tors. theta energy: -84.052
Dist. restrs. and SS energy: 7.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 125
Temperature: 0.922222
Total energy: -1059.068535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.068535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.128822 (E_RNA)
where:
Base-Base interactions energy: -750.748
where: short stacking energy: -289.231
Base-Backbone interact. energy: -1.476
local terms energy: -310.904674
where:
bonds (distance) C4'-P energy: -52.973
bonds (distance) P-C4' energy: -60.804
flat angles C4'-P-C4' energy: -70.032
flat angles P-C4'-P energy: -45.276
tors. eta vs tors. theta energy: -81.819
Dist. restrs. and SS energy: 4.060 (S_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: 125
Temperature: 0.983333
Total energy: -1054.445711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.445711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.859800 (E_RNA)
where:
Base-Base interactions energy: -777.960
where: short stacking energy: -300.251
Base-Backbone interact. energy: -0.438
local terms energy: -282.462059
where:
bonds (distance) C4'-P energy: -48.836
bonds (distance) P-C4' energy: -54.942
flat angles C4'-P-C4' energy: -59.183
flat angles P-C4'-P energy: -35.660
tors. eta vs tors. theta energy: -83.841
Dist. restrs. and SS energy: 6.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 125
Temperature: 1.044444
Total energy: -1032.102353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.102353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.630150 (E_RNA)
where:
Base-Base interactions energy: -749.225
where: short stacking energy: -290.776
Base-Backbone interact. energy: 1.176
local terms energy: -287.580889
where:
bonds (distance) C4'-P energy: -52.301
bonds (distance) P-C4' energy: -55.016
flat angles C4'-P-C4' energy: -56.351
flat angles P-C4'-P energy: -44.776
tors. eta vs tors. theta energy: -79.137
Dist. restrs. and SS energy: 3.528 (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: 125
Temperature: 1.105556
Total energy: -971.481978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.481978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.127590 (E_RNA)
where:
Base-Base interactions energy: -701.662
where: short stacking energy: -268.909
Base-Backbone interact. energy: -0.910
local terms energy: -272.556024
where:
bonds (distance) C4'-P energy: -47.243
bonds (distance) P-C4' energy: -55.219
flat angles C4'-P-C4' energy: -59.583
flat angles P-C4'-P energy: -43.791
tors. eta vs tors. theta energy: -66.720
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: 7, replica: 9
=====================================
Write number: 125
Temperature: 1.166667
Total energy: -983.858100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.858100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.809525 (E_RNA)
where:
Base-Base interactions energy: -709.586
where: short stacking energy: -268.443
Base-Backbone interact. energy: 1.466
local terms energy: -277.689844
where:
bonds (distance) C4'-P energy: -58.475
bonds (distance) P-C4' energy: -47.096
flat angles C4'-P-C4' energy: -67.426
flat angles P-C4'-P energy: -35.667
tors. eta vs tors. theta energy: -69.026
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: 7
=====================================
Write number: 125
Temperature: 1.227778
Total energy: -920.608278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.608278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.520848 (E_RNA)
where:
Base-Base interactions energy: -659.913
where: short stacking energy: -248.691
Base-Backbone interact. energy: 0.500
local terms energy: -267.108536
where:
bonds (distance) C4'-P energy: -54.617
bonds (distance) P-C4' energy: -48.964
flat angles C4'-P-C4' energy: -58.523
flat angles P-C4'-P energy: -32.636
tors. eta vs tors. theta energy: -72.369
Dist. restrs. and SS energy: 5.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 125
Temperature: 1.288889
Total energy: -882.242719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.242719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.377375 (E_RNA)
where:
Base-Base interactions energy: -653.928
where: short stacking energy: -241.053
Base-Backbone interact. energy: -1.594
local terms energy: -240.855326
where:
bonds (distance) C4'-P energy: -43.164
bonds (distance) P-C4' energy: -50.361
flat angles C4'-P-C4' energy: -46.519
flat angles P-C4'-P energy: -29.976
tors. eta vs tors. theta energy: -70.835
Dist. restrs. and SS energy: 14.135 (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: 8
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -830.907078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.907078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.371998 (E_RNA)
where:
Base-Base interactions energy: -597.823
where: short stacking energy: -227.677
Base-Backbone interact. energy: 0.272
local terms energy: -242.821598
where:
bonds (distance) C4'-P energy: -43.608
bonds (distance) P-C4' energy: -48.697
flat angles C4'-P-C4' energy: -57.715
flat angles P-C4'-P energy: -29.479
tors. eta vs tors. theta energy: -63.323
Dist. restrs. and SS energy: 9.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 126
Temperature: 0.800000
Total energy: -1161.289329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.289329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.400759 (E_RNA)
where:
Base-Base interactions energy: -828.251
where: short stacking energy: -324.410
Base-Backbone interact. energy: -0.678
local terms energy: -333.472027
where:
bonds (distance) C4'-P energy: -60.232
bonds (distance) P-C4' energy: -67.615
flat angles C4'-P-C4' energy: -73.770
flat angles P-C4'-P energy: -41.844
tors. eta vs tors. theta energy: -90.010
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: 2, replica: 3
=====================================
Write number: 126
Temperature: 0.861111
Total energy: -1107.877844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.877844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.288565 (E_RNA)
where:
Base-Base interactions energy: -813.493
where: short stacking energy: -311.157
Base-Backbone interact. energy: -0.864
local terms energy: -300.930876
where:
bonds (distance) C4'-P energy: -66.154
bonds (distance) P-C4' energy: -53.741
flat angles C4'-P-C4' energy: -65.762
flat angles P-C4'-P energy: -30.948
tors. eta vs tors. theta energy: -84.325
Dist. restrs. and SS energy: 7.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 126
Temperature: 0.922222
Total energy: -1082.029582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.029582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.623030 (E_RNA)
where:
Base-Base interactions energy: -777.562
where: short stacking energy: -296.687
Base-Backbone interact. energy: 0.968
local terms energy: -309.029294
where:
bonds (distance) C4'-P energy: -44.172
bonds (distance) P-C4' energy: -65.247
flat angles C4'-P-C4' energy: -69.820
flat angles P-C4'-P energy: -44.343
tors. eta vs tors. theta energy: -85.447
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: 4, replica: 1
=====================================
Write number: 126
Temperature: 0.983333
Total energy: -1060.096776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.096776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.138602 (E_RNA)
where:
Base-Base interactions energy: -759.278
where: short stacking energy: -288.975
Base-Backbone interact. energy: -3.205
local terms energy: -298.655759
where:
bonds (distance) C4'-P energy: -58.043
bonds (distance) P-C4' energy: -58.787
flat angles C4'-P-C4' energy: -59.021
flat angles P-C4'-P energy: -39.658
tors. eta vs tors. theta energy: -83.147
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 126
Temperature: 1.044444
Total energy: -1012.797158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.797158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.668367 (E_RNA)
where:
Base-Base interactions energy: -724.145
where: short stacking energy: -268.076
Base-Backbone interact. energy: -0.297
local terms energy: -294.225884
where:
bonds (distance) C4'-P energy: -52.552
bonds (distance) P-C4' energy: -60.777
flat angles C4'-P-C4' energy: -55.476
flat angles P-C4'-P energy: -44.510
tors. eta vs tors. theta energy: -80.910
Dist. restrs. and SS energy: 5.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 126
Temperature: 1.105556
Total energy: -967.470750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.470750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.747959 (E_RNA)
where:
Base-Base interactions energy: -711.690
where: short stacking energy: -268.196
Base-Backbone interact. energy: 2.500
local terms energy: -259.558423
where:
bonds (distance) C4'-P energy: -54.755
bonds (distance) P-C4' energy: -49.287
flat angles C4'-P-C4' energy: -59.955
flat angles P-C4'-P energy: -30.714
tors. eta vs tors. theta energy: -64.846
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: 7, replica: 9
=====================================
Write number: 126
Temperature: 1.166667
Total energy: -971.819830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.819830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.734861 (E_RNA)
where:
Base-Base interactions energy: -711.717
where: short stacking energy: -270.118
Base-Backbone interact. energy: 3.034
local terms energy: -265.052614
where:
bonds (distance) C4'-P energy: -47.455
bonds (distance) P-C4' energy: -53.349
flat angles C4'-P-C4' energy: -56.680
flat angles P-C4'-P energy: -36.326
tors. eta vs tors. theta energy: -71.243
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: 7
=====================================
Write number: 126
Temperature: 1.227778
Total energy: -934.469157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.469157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.459983 (E_RNA)
where:
Base-Base interactions energy: -680.631
where: short stacking energy: -254.997
Base-Backbone interact. energy: -0.563
local terms energy: -255.266277
where:
bonds (distance) C4'-P energy: -48.640
bonds (distance) P-C4' energy: -52.707
flat angles C4'-P-C4' energy: -57.548
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -74.401
Dist. restrs. and SS energy: 1.991 (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: 4
=====================================
Write number: 126
Temperature: 1.288889
Total energy: -866.440016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.440016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.745391 (E_RNA)
where:
Base-Base interactions energy: -644.865
where: short stacking energy: -239.398
Base-Backbone interact. energy: -0.965
local terms energy: -238.915970
where:
bonds (distance) C4'-P energy: -50.754
bonds (distance) P-C4' energy: -48.010
flat angles C4'-P-C4' energy: -48.850
flat angles P-C4'-P energy: -24.420
tors. eta vs tors. theta energy: -66.881
Dist. restrs. and SS energy: 18.305 (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: 126
Temperature: 1.350000
Total energy: -838.026586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.026586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.325293 (E_RNA)
where:
Base-Base interactions energy: -619.952
where: short stacking energy: -241.949
Base-Backbone interact. energy: -1.652
local terms energy: -225.721364
where:
bonds (distance) C4'-P energy: -39.882
bonds (distance) P-C4' energy: -48.120
flat angles C4'-P-C4' energy: -50.208
flat angles P-C4'-P energy: -29.889
tors. eta vs tors. theta energy: -57.623
Dist. restrs. and SS energy: 9.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 127
Temperature: 0.800000
Total energy: -1162.486564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.486564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.439864 (E_RNA)
where:
Base-Base interactions energy: -828.910
where: short stacking energy: -315.461
Base-Backbone interact. energy: -1.278
local terms energy: -333.252158
where:
bonds (distance) C4'-P energy: -66.278
bonds (distance) P-C4' energy: -61.388
flat angles C4'-P-C4' energy: -68.992
flat angles P-C4'-P energy: -42.820
tors. eta vs tors. theta energy: -93.774
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 127
Temperature: 0.861111
Total energy: -1100.147543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.147543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.600883 (E_RNA)
where:
Base-Base interactions energy: -788.937
where: short stacking energy: -304.345
Base-Backbone interact. energy: -2.146
local terms energy: -317.517640
where:
bonds (distance) C4'-P energy: -59.808
bonds (distance) P-C4' energy: -63.560
flat angles C4'-P-C4' energy: -70.679
flat angles P-C4'-P energy: -44.610
tors. eta vs tors. theta energy: -78.861
Dist. restrs. and SS energy: 8.453 (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: 127
Temperature: 0.922222
Total energy: -1073.752805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.752805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.768481 (E_RNA)
where:
Base-Base interactions energy: -770.146
where: short stacking energy: -302.403
Base-Backbone interact. energy: 0.135
local terms energy: -308.757823
where:
bonds (distance) C4'-P energy: -55.838
bonds (distance) P-C4' energy: -58.054
flat angles C4'-P-C4' energy: -64.776
flat angles P-C4'-P energy: -47.041
tors. eta vs tors. theta energy: -83.049
Dist. restrs. and SS energy: 5.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 127
Temperature: 0.983333
Total energy: -1074.276621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.276621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.761684 (E_RNA)
where:
Base-Base interactions energy: -762.129
where: short stacking energy: -277.526
Base-Backbone interact. energy: -1.763
local terms energy: -310.869822
where:
bonds (distance) C4'-P energy: -62.004
bonds (distance) P-C4' energy: -63.063
flat angles C4'-P-C4' energy: -65.986
flat angles P-C4'-P energy: -44.385
tors. eta vs tors. theta energy: -75.433
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 127
Temperature: 1.044444
Total energy: -1010.465117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.465117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.963497 (E_RNA)
where:
Base-Base interactions energy: -740.119
where: short stacking energy: -288.268
Base-Backbone interact. energy: 0.024
local terms energy: -270.868815
where:
bonds (distance) C4'-P energy: -52.466
bonds (distance) P-C4' energy: -53.484
flat angles C4'-P-C4' energy: -50.639
flat angles P-C4'-P energy: -40.035
tors. eta vs tors. theta energy: -74.245
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 127
Temperature: 1.105556
Total energy: -987.898025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.898025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.139457 (E_RNA)
where:
Base-Base interactions energy: -704.665
where: short stacking energy: -267.153
Base-Backbone interact. energy: -0.811
local terms energy: -283.664007
where:
bonds (distance) C4'-P energy: -56.010
bonds (distance) P-C4' energy: -49.176
flat angles C4'-P-C4' energy: -58.663
flat angles P-C4'-P energy: -43.589
tors. eta vs tors. theta energy: -76.225
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 127
Temperature: 1.166667
Total energy: -969.165539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.165539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.357452 (E_RNA)
where:
Base-Base interactions energy: -694.618
where: short stacking energy: -272.348
Base-Backbone interact. energy: 0.543
local terms energy: -277.281675
where:
bonds (distance) C4'-P energy: -44.820
bonds (distance) P-C4' energy: -53.893
flat angles C4'-P-C4' energy: -68.487
flat angles P-C4'-P energy: -34.389
tors. eta vs tors. theta energy: -75.693
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 127
Temperature: 1.227778
Total energy: -933.992459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.992459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.502846 (E_RNA)
where:
Base-Base interactions energy: -651.941
where: short stacking energy: -256.006
Base-Backbone interact. energy: -2.246
local terms energy: -282.316635
where:
bonds (distance) C4'-P energy: -46.176
bonds (distance) P-C4' energy: -57.877
flat angles C4'-P-C4' energy: -62.650
flat angles P-C4'-P energy: -43.711
tors. eta vs tors. theta energy: -71.902
Dist. restrs. and SS energy: 2.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 127
Temperature: 1.288889
Total energy: -858.886798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.886798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.305605 (E_RNA)
where:
Base-Base interactions energy: -627.082
where: short stacking energy: -235.833
Base-Backbone interact. energy: -3.955
local terms energy: -241.269075
where:
bonds (distance) C4'-P energy: -43.324
bonds (distance) P-C4' energy: -49.364
flat angles C4'-P-C4' energy: -50.851
flat angles P-C4'-P energy: -31.051
tors. eta vs tors. theta energy: -66.679
Dist. restrs. and SS energy: 13.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -823.543607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.543607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.486925 (E_RNA)
where:
Base-Base interactions energy: -598.578
where: short stacking energy: -229.855
Base-Backbone interact. energy: -0.214
local terms energy: -235.694075
where:
bonds (distance) C4'-P energy: -45.005
bonds (distance) P-C4' energy: -38.359
flat angles C4'-P-C4' energy: -54.630
flat angles P-C4'-P energy: -36.062
tors. eta vs tors. theta energy: -61.638
Dist. restrs. and SS energy: 10.943 (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: 5
=====================================
Write number: 128
Temperature: 0.800000
Total energy: -1155.019107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.019107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.454665 (E_RNA)
where:
Base-Base interactions energy: -836.647
where: short stacking energy: -310.682
Base-Backbone interact. energy: 0.002
local terms energy: -318.809799
where:
bonds (distance) C4'-P energy: -61.671
bonds (distance) P-C4' energy: -59.172
flat angles C4'-P-C4' energy: -69.200
flat angles P-C4'-P energy: -39.089
tors. eta vs tors. theta energy: -89.678
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: 3
=====================================
Write number: 128
Temperature: 0.861111
Total energy: -1106.595644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.595644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.864898 (E_RNA)
where:
Base-Base interactions energy: -798.316
where: short stacking energy: -320.296
Base-Backbone interact. energy: -3.167
local terms energy: -311.381887
where:
bonds (distance) C4'-P energy: -63.626
bonds (distance) P-C4' energy: -55.077
flat angles C4'-P-C4' energy: -66.182
flat angles P-C4'-P energy: -39.853
tors. eta vs tors. theta energy: -86.644
Dist. restrs. and SS energy: 6.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 128
Temperature: 0.922222
Total energy: -1071.190010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.190010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.656837 (E_RNA)
where:
Base-Base interactions energy: -770.575
where: short stacking energy: -296.982
Base-Backbone interact. energy: -2.727
local terms energy: -303.354307
where:
bonds (distance) C4'-P energy: -62.015
bonds (distance) P-C4' energy: -51.877
flat angles C4'-P-C4' energy: -67.930
flat angles P-C4'-P energy: -41.686
tors. eta vs tors. theta energy: -79.847
Dist. restrs. and SS energy: 5.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 128
Temperature: 0.983333
Total energy: -1073.679507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.679507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.736388 (E_RNA)
where:
Base-Base interactions energy: -779.923
where: short stacking energy: -296.805
Base-Backbone interact. energy: -2.461
local terms energy: -295.352070
where:
bonds (distance) C4'-P energy: -52.600
bonds (distance) P-C4' energy: -55.608
flat angles C4'-P-C4' energy: -64.658
flat angles P-C4'-P energy: -38.580
tors. eta vs tors. theta energy: -83.907
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: 5, replica: 9
=====================================
Write number: 128
Temperature: 1.044444
Total energy: -1055.403520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.403520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.141238 (E_RNA)
where:
Base-Base interactions energy: -757.901
where: short stacking energy: -286.317
Base-Backbone interact. energy: -0.586
local terms energy: -297.653872
where:
bonds (distance) C4'-P energy: -54.877
bonds (distance) P-C4' energy: -51.456
flat angles C4'-P-C4' energy: -65.921
flat angles P-C4'-P energy: -42.693
tors. eta vs tors. theta energy: -82.707
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 128
Temperature: 1.105556
Total energy: -1009.209891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.209891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.939316 (E_RNA)
where:
Base-Base interactions energy: -720.032
where: short stacking energy: -261.529
Base-Backbone interact. energy: 2.799
local terms energy: -292.706360
where:
bonds (distance) C4'-P energy: -46.463
bonds (distance) P-C4' energy: -62.065
flat angles C4'-P-C4' energy: -62.983
flat angles P-C4'-P energy: -38.260
tors. eta vs tors. theta energy: -82.936
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: 7, replica: 10
=====================================
Write number: 128
Temperature: 1.166667
Total energy: -994.641509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.641509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.623496 (E_RNA)
where:
Base-Base interactions energy: -727.625
where: short stacking energy: -270.960
Base-Backbone interact. energy: 0.556
local terms energy: -268.554330
where:
bonds (distance) C4'-P energy: -48.605
bonds (distance) P-C4' energy: -51.200
flat angles C4'-P-C4' energy: -70.675
flat angles P-C4'-P energy: -30.611
tors. eta vs tors. theta energy: -67.464
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: 8, replica: 7
=====================================
Write number: 128
Temperature: 1.227778
Total energy: -949.853028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.853028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.528760 (E_RNA)
where:
Base-Base interactions energy: -676.629
where: short stacking energy: -259.694
Base-Backbone interact. energy: -1.236
local terms energy: -278.663092
where:
bonds (distance) C4'-P energy: -48.372
bonds (distance) P-C4' energy: -55.988
flat angles C4'-P-C4' energy: -59.436
flat angles P-C4'-P energy: -40.465
tors. eta vs tors. theta energy: -74.402
Dist. restrs. and SS energy: 6.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 128
Temperature: 1.288889
Total energy: -875.044606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.044606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.644990 (E_RNA)
where:
Base-Base interactions energy: -657.830
where: short stacking energy: -234.742
Base-Backbone interact. energy: 1.903
local terms energy: -230.718659
where:
bonds (distance) C4'-P energy: -51.337
bonds (distance) P-C4' energy: -45.263
flat angles C4'-P-C4' energy: -46.244
flat angles P-C4'-P energy: -24.940
tors. eta vs tors. theta energy: -62.935
Dist. restrs. and SS energy: 11.600 (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: 128
Temperature: 1.350000
Total energy: -820.661817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.661817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.859776 (E_RNA)
where:
Base-Base interactions energy: -603.031
where: short stacking energy: -232.101
Base-Backbone interact. energy: -1.042
local terms energy: -230.787348
where:
bonds (distance) C4'-P energy: -42.095
bonds (distance) P-C4' energy: -39.726
flat angles C4'-P-C4' energy: -48.105
flat angles P-C4'-P energy: -36.613
tors. eta vs tors. theta energy: -64.247
Dist. restrs. and SS energy: 14.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 129
Temperature: 0.800000
Total energy: -1157.705653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.705653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.412608 (E_RNA)
where:
Base-Base interactions energy: -840.419
where: short stacking energy: -323.742
Base-Backbone interact. energy: -1.179
local terms energy: -316.813687
where:
bonds (distance) C4'-P energy: -57.651
bonds (distance) P-C4' energy: -61.348
flat angles C4'-P-C4' energy: -66.297
flat angles P-C4'-P energy: -36.928
tors. eta vs tors. theta energy: -94.590
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: 2, replica: 3
=====================================
Write number: 129
Temperature: 0.861111
Total energy: -1109.103517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.103517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.078167 (E_RNA)
where:
Base-Base interactions energy: -806.074
where: short stacking energy: -308.873
Base-Backbone interact. energy: -2.000
local terms energy: -307.003334
where:
bonds (distance) C4'-P energy: -52.614
bonds (distance) P-C4' energy: -56.831
flat angles C4'-P-C4' energy: -71.956
flat angles P-C4'-P energy: -41.957
tors. eta vs tors. theta energy: -83.646
Dist. restrs. and SS energy: 5.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 129
Temperature: 0.922222
Total energy: -1064.402723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.402723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.369569 (E_RNA)
where:
Base-Base interactions energy: -778.710
where: short stacking energy: -290.678
Base-Backbone interact. energy: -2.552
local terms energy: -288.107477
where:
bonds (distance) C4'-P energy: -59.023
bonds (distance) P-C4' energy: -42.204
flat angles C4'-P-C4' energy: -64.686
flat angles P-C4'-P energy: -41.502
tors. eta vs tors. theta energy: -80.693
Dist. restrs. and SS energy: 4.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 129
Temperature: 0.983333
Total energy: -1034.832867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.832867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.717165 (E_RNA)
where:
Base-Base interactions energy: -734.912
where: short stacking energy: -275.001
Base-Backbone interact. energy: -1.195
local terms energy: -299.610602
where:
bonds (distance) C4'-P energy: -64.672
bonds (distance) P-C4' energy: -54.396
flat angles C4'-P-C4' energy: -66.762
flat angles P-C4'-P energy: -38.110
tors. eta vs tors. theta energy: -75.670
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: 1
=====================================
Write number: 129
Temperature: 1.044444
Total energy: -1060.771139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.771139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.836817 (E_RNA)
where:
Base-Base interactions energy: -770.637
where: short stacking energy: -289.988
Base-Backbone interact. energy: -1.927
local terms energy: -289.273303
where:
bonds (distance) C4'-P energy: -51.930
bonds (distance) P-C4' energy: -46.108
flat angles C4'-P-C4' energy: -60.611
flat angles P-C4'-P energy: -50.698
tors. eta vs tors. theta energy: -79.927
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: 2
=====================================
Write number: 129
Temperature: 1.105556
Total energy: -1018.064420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.064420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.396802 (E_RNA)
where:
Base-Base interactions energy: -726.559
where: short stacking energy: -270.860
Base-Backbone interact. energy: -0.117
local terms energy: -291.720643
where:
bonds (distance) C4'-P energy: -45.284
bonds (distance) P-C4' energy: -63.048
flat angles C4'-P-C4' energy: -63.228
flat angles P-C4'-P energy: -43.109
tors. eta vs tors. theta energy: -77.052
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 129
Temperature: 1.166667
Total energy: -955.106230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.106230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.394259 (E_RNA)
where:
Base-Base interactions energy: -686.445
where: short stacking energy: -248.886
Base-Backbone interact. energy: 0.793
local terms energy: -270.742393
where:
bonds (distance) C4'-P energy: -51.000
bonds (distance) P-C4' energy: -58.922
flat angles C4'-P-C4' energy: -59.903
flat angles P-C4'-P energy: -37.347
tors. eta vs tors. theta energy: -63.570
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 129
Temperature: 1.227778
Total energy: -938.039499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.039499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.260839 (E_RNA)
where:
Base-Base interactions energy: -682.839
where: short stacking energy: -264.225
Base-Backbone interact. energy: -1.541
local terms energy: -254.880953
where:
bonds (distance) C4'-P energy: -37.750
bonds (distance) P-C4' energy: -51.434
flat angles C4'-P-C4' energy: -53.561
flat angles P-C4'-P energy: -39.449
tors. eta vs tors. theta energy: -72.686
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: 9, replica: 4
=====================================
Write number: 129
Temperature: 1.288889
Total energy: -876.529976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.529976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.840984 (E_RNA)
where:
Base-Base interactions energy: -619.213
where: short stacking energy: -224.647
Base-Backbone interact. energy: -3.361
local terms energy: -261.267086
where:
bonds (distance) C4'-P energy: -52.080
bonds (distance) P-C4' energy: -61.744
flat angles C4'-P-C4' energy: -53.317
flat angles P-C4'-P energy: -33.488
tors. eta vs tors. theta energy: -60.639
Dist. restrs. and SS energy: 7.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -809.322744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.322744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.228333 (E_RNA)
where:
Base-Base interactions energy: -595.840
where: short stacking energy: -232.419
Base-Backbone interact. energy: 1.614
local terms energy: -226.002871
where:
bonds (distance) C4'-P energy: -43.799
bonds (distance) P-C4' energy: -46.883
flat angles C4'-P-C4' energy: -52.822
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -58.575
Dist. restrs. and SS energy: 10.906 (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: 3
=====================================
Write number: 130
Temperature: 0.800000
Total energy: -1123.482154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.482154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.324683 (E_RNA)
where:
Base-Base interactions energy: -811.743
where: short stacking energy: -306.571
Base-Backbone interact. energy: -1.633
local terms energy: -317.948713
where:
bonds (distance) C4'-P energy: -57.585
bonds (distance) P-C4' energy: -58.624
flat angles C4'-P-C4' energy: -67.720
flat angles P-C4'-P energy: -44.694
tors. eta vs tors. theta energy: -89.324
Dist. restrs. and SS energy: 7.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 130
Temperature: 0.861111
Total energy: -1139.570124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.570124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.904765 (E_RNA)
where:
Base-Base interactions energy: -830.886
where: short stacking energy: -316.070
Base-Backbone interact. energy: -1.333
local terms energy: -307.686265
where:
bonds (distance) C4'-P energy: -46.806
bonds (distance) P-C4' energy: -60.503
flat angles C4'-P-C4' energy: -67.157
flat angles P-C4'-P energy: -44.205
tors. eta vs tors. theta energy: -89.015
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: 3, replica: 6
=====================================
Write number: 130
Temperature: 0.922222
Total energy: -1078.417217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.417217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.385237 (E_RNA)
where:
Base-Base interactions energy: -766.693
where: short stacking energy: -297.815
Base-Backbone interact. energy: 0.341
local terms energy: -316.032489
where:
bonds (distance) C4'-P energy: -60.724
bonds (distance) P-C4' energy: -62.979
flat angles C4'-P-C4' energy: -64.872
flat angles P-C4'-P energy: -44.913
tors. eta vs tors. theta energy: -82.544
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: 4, replica: 9
=====================================
Write number: 130
Temperature: 0.983333
Total energy: -1080.172148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.172148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.073180 (E_RNA)
where:
Base-Base interactions energy: -774.988
where: short stacking energy: -286.074
Base-Backbone interact. energy: 0.455
local terms energy: -306.539821
where:
bonds (distance) C4'-P energy: -62.820
bonds (distance) P-C4' energy: -56.003
flat angles C4'-P-C4' energy: -62.919
flat angles P-C4'-P energy: -46.520
tors. eta vs tors. theta energy: -78.277
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 130
Temperature: 1.044444
Total energy: -1023.678523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.678523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.966577 (E_RNA)
where:
Base-Base interactions energy: -753.543
where: short stacking energy: -289.277
Base-Backbone interact. energy: 0.879
local terms energy: -272.302973
where:
bonds (distance) C4'-P energy: -44.578
bonds (distance) P-C4' energy: -50.572
flat angles C4'-P-C4' energy: -63.296
flat angles P-C4'-P energy: -38.173
tors. eta vs tors. theta energy: -75.685
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 130
Temperature: 1.105556
Total energy: -994.254052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.254052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.812339 (E_RNA)
where:
Base-Base interactions energy: -716.934
where: short stacking energy: -274.899
Base-Backbone interact. energy: 2.174
local terms energy: -281.052214
where:
bonds (distance) C4'-P energy: -48.391
bonds (distance) P-C4' energy: -60.772
flat angles C4'-P-C4' energy: -62.542
flat angles P-C4'-P energy: -42.270
tors. eta vs tors. theta energy: -67.078
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: 7, replica: 10
=====================================
Write number: 130
Temperature: 1.166667
Total energy: -963.348401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.348401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.824322 (E_RNA)
where:
Base-Base interactions energy: -693.811
where: short stacking energy: -264.503
Base-Backbone interact. energy: 2.179
local terms energy: -276.192333
where:
bonds (distance) C4'-P energy: -42.353
bonds (distance) P-C4' energy: -60.121
flat angles C4'-P-C4' energy: -56.424
flat angles P-C4'-P energy: -44.694
tors. eta vs tors. theta energy: -72.600
Dist. restrs. and SS energy: 4.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 130
Temperature: 1.227778
Total energy: -942.721508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.721508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.951665 (E_RNA)
where:
Base-Base interactions energy: -665.525
where: short stacking energy: -256.395
Base-Backbone interact. energy: -2.518
local terms energy: -277.908249
where:
bonds (distance) C4'-P energy: -50.657
bonds (distance) P-C4' energy: -58.011
flat angles C4'-P-C4' energy: -51.247
flat angles P-C4'-P energy: -42.757
tors. eta vs tors. theta energy: -75.237
Dist. restrs. and SS energy: 3.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 130
Temperature: 1.288889
Total energy: -881.614301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.614301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.713568 (E_RNA)
where:
Base-Base interactions energy: -644.012
where: short stacking energy: -239.768
Base-Backbone interact. energy: -3.098
local terms energy: -240.603291
where:
bonds (distance) C4'-P energy: -47.873
bonds (distance) P-C4' energy: -57.421
flat angles C4'-P-C4' energy: -49.530
flat angles P-C4'-P energy: -22.766
tors. eta vs tors. theta energy: -63.013
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: 10, replica: 8
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -792.060244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.060244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.253294 (E_RNA)
where:
Base-Base interactions energy: -566.645
where: short stacking energy: -222.577
Base-Backbone interact. energy: 0.956
local terms energy: -239.564383
where:
bonds (distance) C4'-P energy: -43.389
bonds (distance) P-C4' energy: -40.851
flat angles C4'-P-C4' energy: -53.840
flat angles P-C4'-P energy: -38.438
tors. eta vs tors. theta energy: -63.046
Dist. restrs. and SS energy: 13.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 131
Temperature: 0.800000
Total energy: -1129.774966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.774966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.231304 (E_RNA)
where:
Base-Base interactions energy: -809.994
where: short stacking energy: -315.380
Base-Backbone interact. energy: -2.193
local terms energy: -325.044459
where:
bonds (distance) C4'-P energy: -60.253
bonds (distance) P-C4' energy: -65.773
flat angles C4'-P-C4' energy: -70.002
flat angles P-C4'-P energy: -39.211
tors. eta vs tors. theta energy: -89.805
Dist. restrs. and SS energy: 7.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 131
Temperature: 0.861111
Total energy: -1151.429904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.429904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.764054 (E_RNA)
where:
Base-Base interactions energy: -830.162
where: short stacking energy: -316.301
Base-Backbone interact. energy: -1.473
local terms energy: -320.128528
where:
bonds (distance) C4'-P energy: -56.375
bonds (distance) P-C4' energy: -63.260
flat angles C4'-P-C4' energy: -66.874
flat angles P-C4'-P energy: -43.900
tors. eta vs tors. theta energy: -89.721
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: 3, replica: 6
=====================================
Write number: 131
Temperature: 0.922222
Total energy: -1092.777369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.777369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.021926 (E_RNA)
where:
Base-Base interactions energy: -778.745
where: short stacking energy: -301.627
Base-Backbone interact. energy: -1.984
local terms energy: -316.293147
where:
bonds (distance) C4'-P energy: -54.748
bonds (distance) P-C4' energy: -64.659
flat angles C4'-P-C4' energy: -68.347
flat angles P-C4'-P energy: -47.031
tors. eta vs tors. theta energy: -81.508
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: 4, replica: 9
=====================================
Write number: 131
Temperature: 0.983333
Total energy: -1066.647832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.647832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.410456 (E_RNA)
where:
Base-Base interactions energy: -757.020
where: short stacking energy: -292.556
Base-Backbone interact. energy: -2.011
local terms energy: -308.379140
where:
bonds (distance) C4'-P energy: -55.346
bonds (distance) P-C4' energy: -59.217
flat angles C4'-P-C4' energy: -65.451
flat angles P-C4'-P energy: -44.410
tors. eta vs tors. theta energy: -83.954
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: 1
=====================================
Write number: 131
Temperature: 1.044444
Total energy: -1011.689005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.689005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.270641 (E_RNA)
where:
Base-Base interactions energy: -722.459
where: short stacking energy: -270.763
Base-Backbone interact. energy: -1.118
local terms energy: -289.693230
where:
bonds (distance) C4'-P energy: -49.231
bonds (distance) P-C4' energy: -53.364
flat angles C4'-P-C4' energy: -65.045
flat angles P-C4'-P energy: -46.167
tors. eta vs tors. theta energy: -75.886
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: 6, replica: 2
=====================================
Write number: 131
Temperature: 1.105556
Total energy: -986.432859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.432859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.393325 (E_RNA)
where:
Base-Base interactions energy: -715.445
where: short stacking energy: -275.048
Base-Backbone interact. energy: -0.574
local terms energy: -271.374404
where:
bonds (distance) C4'-P energy: -45.818
bonds (distance) P-C4' energy: -53.443
flat angles C4'-P-C4' energy: -60.100
flat angles P-C4'-P energy: -37.410
tors. eta vs tors. theta energy: -74.604
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: 7, replica: 10
=====================================
Write number: 131
Temperature: 1.166667
Total energy: -952.696489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.696489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.081785 (E_RNA)
where:
Base-Base interactions energy: -681.102
where: short stacking energy: -256.313
Base-Backbone interact. energy: 5.268
local terms energy: -278.247985
where:
bonds (distance) C4'-P energy: -55.858
bonds (distance) P-C4' energy: -48.534
flat angles C4'-P-C4' energy: -61.720
flat angles P-C4'-P energy: -40.818
tors. eta vs tors. theta energy: -71.317
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: 8, replica: 4
=====================================
Write number: 131
Temperature: 1.227778
Total energy: -934.645669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.645669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.907490 (E_RNA)
where:
Base-Base interactions energy: -681.733
where: short stacking energy: -250.918
Base-Backbone interact. energy: 8.538
local terms energy: -267.712930
where:
bonds (distance) C4'-P energy: -50.498
bonds (distance) P-C4' energy: -57.976
flat angles C4'-P-C4' energy: -54.677
flat angles P-C4'-P energy: -38.366
tors. eta vs tors. theta energy: -66.196
Dist. restrs. and SS energy: 6.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 131
Temperature: 1.288889
Total energy: -889.764712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.764712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.139867 (E_RNA)
where:
Base-Base interactions energy: -644.671
where: short stacking energy: -242.026
Base-Backbone interact. energy: -1.017
local terms energy: -250.452085
where:
bonds (distance) C4'-P energy: -36.756
bonds (distance) P-C4' energy: -61.642
flat angles C4'-P-C4' energy: -57.124
flat angles P-C4'-P energy: -35.544
tors. eta vs tors. theta energy: -59.387
Dist. restrs. and SS energy: 6.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -807.432668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.432668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.970954 (E_RNA)
where:
Base-Base interactions energy: -559.448
where: short stacking energy: -221.304
Base-Backbone interact. energy: -0.257
local terms energy: -259.266369
where:
bonds (distance) C4'-P energy: -45.216
bonds (distance) P-C4' energy: -60.535
flat angles C4'-P-C4' energy: -53.119
flat angles P-C4'-P energy: -34.718
tors. eta vs tors. theta energy: -65.678
Dist. restrs. and SS energy: 11.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 132
Temperature: 0.800000
Total energy: -1138.253683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.253683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.848348 (E_RNA)
where:
Base-Base interactions energy: -812.652
where: short stacking energy: -310.689
Base-Backbone interact. energy: -3.486
local terms energy: -323.710197
where:
bonds (distance) C4'-P energy: -58.967
bonds (distance) P-C4' energy: -61.512
flat angles C4'-P-C4' energy: -64.824
flat angles P-C4'-P energy: -53.132
tors. eta vs tors. theta energy: -85.275
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 132
Temperature: 0.861111
Total energy: -1132.567374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.567374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.187471 (E_RNA)
where:
Base-Base interactions energy: -810.299
where: short stacking energy: -301.496
Base-Backbone interact. energy: 0.194
local terms energy: -323.082602
where:
bonds (distance) C4'-P energy: -53.938
bonds (distance) P-C4' energy: -65.372
flat angles C4'-P-C4' energy: -68.520
flat angles P-C4'-P energy: -49.187
tors. eta vs tors. theta energy: -86.065
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: 3, replica: 9
=====================================
Write number: 132
Temperature: 0.922222
Total energy: -1067.957491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.957491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.394425 (E_RNA)
where:
Base-Base interactions energy: -773.968
where: short stacking energy: -293.882
Base-Backbone interact. energy: -1.133
local terms energy: -294.294122
where:
bonds (distance) C4'-P energy: -53.501
bonds (distance) P-C4' energy: -53.729
flat angles C4'-P-C4' energy: -70.300
flat angles P-C4'-P energy: -42.163
tors. eta vs tors. theta energy: -74.601
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 132
Temperature: 0.983333
Total energy: -1060.871365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.871365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.361992 (E_RNA)
where:
Base-Base interactions energy: -765.746
where: short stacking energy: -284.060
Base-Backbone interact. energy: -1.706
local terms energy: -298.909976
where:
bonds (distance) C4'-P energy: -55.517
bonds (distance) P-C4' energy: -54.846
flat angles C4'-P-C4' energy: -62.706
flat angles P-C4'-P energy: -42.860
tors. eta vs tors. theta energy: -82.981
Dist. restrs. and SS energy: 5.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 132
Temperature: 1.044444
Total energy: -1030.301354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.301354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.228072 (E_RNA)
where:
Base-Base interactions energy: -738.026
where: short stacking energy: -280.158
Base-Backbone interact. energy: -1.703
local terms energy: -291.499874
where:
bonds (distance) C4'-P energy: -49.981
bonds (distance) P-C4' energy: -57.978
flat angles C4'-P-C4' energy: -60.316
flat angles P-C4'-P energy: -44.544
tors. eta vs tors. theta energy: -78.680
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: 2
=====================================
Write number: 132
Temperature: 1.105556
Total energy: -1001.734047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.734047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.501662 (E_RNA)
where:
Base-Base interactions energy: -721.716
where: short stacking energy: -274.283
Base-Backbone interact. energy: -1.669
local terms energy: -281.116706
where:
bonds (distance) C4'-P energy: -49.067
bonds (distance) P-C4' energy: -55.784
flat angles C4'-P-C4' energy: -56.890
flat angles P-C4'-P energy: -42.988
tors. eta vs tors. theta energy: -76.389
Dist. restrs. and SS energy: 2.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 132
Temperature: 1.166667
Total energy: -958.078708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.078708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.176023 (E_RNA)
where:
Base-Base interactions energy: -701.565
where: short stacking energy: -265.489
Base-Backbone interact. energy: 0.636
local terms energy: -258.247369
where:
bonds (distance) C4'-P energy: -41.021
bonds (distance) P-C4' energy: -48.926
flat angles C4'-P-C4' energy: -53.220
flat angles P-C4'-P energy: -45.775
tors. eta vs tors. theta energy: -69.305
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 132
Temperature: 1.227778
Total energy: -915.542173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.542173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.176404 (E_RNA)
where:
Base-Base interactions energy: -662.750
where: short stacking energy: -251.165
Base-Backbone interact. energy: 0.940
local terms energy: -261.366347
where:
bonds (distance) C4'-P energy: -51.590
bonds (distance) P-C4' energy: -48.968
flat angles C4'-P-C4' energy: -56.841
flat angles P-C4'-P energy: -38.016
tors. eta vs tors. theta energy: -65.952
Dist. restrs. and SS energy: 7.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 132
Temperature: 1.288889
Total energy: -868.726304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.726304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.182878 (E_RNA)
where:
Base-Base interactions energy: -630.601
where: short stacking energy: -244.364
Base-Backbone interact. energy: 6.433
local terms energy: -249.015441
where:
bonds (distance) C4'-P energy: -44.308
bonds (distance) P-C4' energy: -56.342
flat angles C4'-P-C4' energy: -52.197
flat angles P-C4'-P energy: -35.076
tors. eta vs tors. theta energy: -61.093
Dist. restrs. and SS energy: 4.457 (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: 8
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -806.833089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.833089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.838650 (E_RNA)
where:
Base-Base interactions energy: -584.976
where: short stacking energy: -229.762
Base-Backbone interact. energy: 6.617
local terms energy: -237.480343
where:
bonds (distance) C4'-P energy: -50.680
bonds (distance) P-C4' energy: -38.437
flat angles C4'-P-C4' energy: -62.718
flat angles P-C4'-P energy: -29.078
tors. eta vs tors. theta energy: -56.567
Dist. restrs. and SS energy: 9.006 (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: 3
=====================================
Write number: 133
Temperature: 0.800000
Total energy: -1136.805491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.805491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.974455 (E_RNA)
where:
Base-Base interactions energy: -824.651
where: short stacking energy: -326.361
Base-Backbone interact. energy: -2.464
local terms energy: -312.858538
where:
bonds (distance) C4'-P energy: -52.590
bonds (distance) P-C4' energy: -57.745
flat angles C4'-P-C4' energy: -68.546
flat angles P-C4'-P energy: -46.332
tors. eta vs tors. theta energy: -87.645
Dist. restrs. and SS energy: 3.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 133
Temperature: 0.861111
Total energy: -1119.217061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.217061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.538508 (E_RNA)
where:
Base-Base interactions energy: -808.949
where: short stacking energy: -303.937
Base-Backbone interact. energy: -2.238
local terms energy: -308.351258
where:
bonds (distance) C4'-P energy: -54.582
bonds (distance) P-C4' energy: -58.290
flat angles C4'-P-C4' energy: -64.879
flat angles P-C4'-P energy: -45.703
tors. eta vs tors. theta energy: -84.898
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 133
Temperature: 0.922222
Total energy: -1111.046602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.046602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.467774 (E_RNA)
where:
Base-Base interactions energy: -803.208
where: short stacking energy: -303.784
Base-Backbone interact. energy: -2.910
local terms energy: -307.350535
where:
bonds (distance) C4'-P energy: -57.284
bonds (distance) P-C4' energy: -60.560
flat angles C4'-P-C4' energy: -73.936
flat angles P-C4'-P energy: -34.214
tors. eta vs tors. theta energy: -81.356
Dist. restrs. and SS energy: 2.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 133
Temperature: 0.983333
Total energy: -1029.401974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.401974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.766862 (E_RNA)
where:
Base-Base interactions energy: -738.888
where: short stacking energy: -299.926
Base-Backbone interact. energy: -0.422
local terms energy: -295.457279
where:
bonds (distance) C4'-P energy: -47.593
bonds (distance) P-C4' energy: -59.576
flat angles C4'-P-C4' energy: -62.953
flat angles P-C4'-P energy: -49.198
tors. eta vs tors. theta energy: -76.137
Dist. restrs. and SS energy: 5.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 133
Temperature: 1.044444
Total energy: -1012.889006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.889006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.243356 (E_RNA)
where:
Base-Base interactions energy: -732.838
where: short stacking energy: -287.288
Base-Backbone interact. energy: 2.378
local terms energy: -283.783342
where:
bonds (distance) C4'-P energy: -50.431
bonds (distance) P-C4' energy: -50.291
flat angles C4'-P-C4' energy: -63.475
flat angles P-C4'-P energy: -43.114
tors. eta vs tors. theta energy: -76.473
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 133
Temperature: 1.105556
Total energy: -983.405529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.405529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.619410 (E_RNA)
where:
Base-Base interactions energy: -709.653
where: short stacking energy: -261.441
Base-Backbone interact. energy: 1.621
local terms energy: -277.587761
where:
bonds (distance) C4'-P energy: -50.964
bonds (distance) P-C4' energy: -54.511
flat angles C4'-P-C4' energy: -62.728
flat angles P-C4'-P energy: -42.619
tors. eta vs tors. theta energy: -66.766
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 133
Temperature: 1.166667
Total energy: -946.600686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.600686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.909294 (E_RNA)
where:
Base-Base interactions energy: -700.235
where: short stacking energy: -261.412
Base-Backbone interact. energy: -0.071
local terms energy: -246.603333
where:
bonds (distance) C4'-P energy: -35.684
bonds (distance) P-C4' energy: -48.606
flat angles C4'-P-C4' energy: -56.961
flat angles P-C4'-P energy: -39.713
tors. eta vs tors. theta energy: -65.640
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: 8, replica: 4
=====================================
Write number: 133
Temperature: 1.227778
Total energy: -922.213734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.213734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.718653 (E_RNA)
where:
Base-Base interactions energy: -680.736
where: short stacking energy: -250.153
Base-Backbone interact. energy: 0.524
local terms energy: -252.506999
where:
bonds (distance) C4'-P energy: -47.280
bonds (distance) P-C4' energy: -50.537
flat angles C4'-P-C4' energy: -48.842
flat angles P-C4'-P energy: -41.088
tors. eta vs tors. theta energy: -64.761
Dist. restrs. and SS energy: 10.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 133
Temperature: 1.288889
Total energy: -875.472092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.472092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.164921 (E_RNA)
where:
Base-Base interactions energy: -648.966
where: short stacking energy: -237.334
Base-Backbone interact. energy: 3.587
local terms energy: -236.785542
where:
bonds (distance) C4'-P energy: -53.208
bonds (distance) P-C4' energy: -46.683
flat angles C4'-P-C4' energy: -49.687
flat angles P-C4'-P energy: -32.083
tors. eta vs tors. theta energy: -55.125
Dist. restrs. and SS energy: 6.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -797.494294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.494294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.037662 (E_RNA)
where:
Base-Base interactions energy: -560.406
where: short stacking energy: -206.763
Base-Backbone interact. energy: -1.806
local terms energy: -248.826229
where:
bonds (distance) C4'-P energy: -47.585
bonds (distance) P-C4' energy: -53.879
flat angles C4'-P-C4' energy: -59.610
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -63.462
Dist. restrs. and SS energy: 13.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 134
Temperature: 0.800000
Total energy: -1119.247052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.247052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.500670 (E_RNA)
where:
Base-Base interactions energy: -800.010
where: short stacking energy: -305.955
Base-Backbone interact. energy: -0.954
local terms energy: -320.537044
where:
bonds (distance) C4'-P energy: -63.684
bonds (distance) P-C4' energy: -65.233
flat angles C4'-P-C4' energy: -58.967
flat angles P-C4'-P energy: -44.259
tors. eta vs tors. theta energy: -88.395
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: 2, replica: 5
=====================================
Write number: 134
Temperature: 0.861111
Total energy: -1116.328705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.328705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.130492 (E_RNA)
where:
Base-Base interactions energy: -810.386
where: short stacking energy: -306.216
Base-Backbone interact. energy: -0.983
local terms energy: -305.761234
where:
bonds (distance) C4'-P energy: -53.781
bonds (distance) P-C4' energy: -60.735
flat angles C4'-P-C4' energy: -56.825
flat angles P-C4'-P energy: -45.150
tors. eta vs tors. theta energy: -89.270
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: 9
=====================================
Write number: 134
Temperature: 0.922222
Total energy: -1086.798182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.798182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.471241 (E_RNA)
where:
Base-Base interactions energy: -791.708
where: short stacking energy: -295.566
Base-Backbone interact. energy: -1.429
local terms energy: -294.334511
where:
bonds (distance) C4'-P energy: -47.205
bonds (distance) P-C4' energy: -51.547
flat angles C4'-P-C4' energy: -69.704
flat angles P-C4'-P energy: -41.712
tors. eta vs tors. theta energy: -84.167
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 134
Temperature: 0.983333
Total energy: -1052.958213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.958213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.122511 (E_RNA)
where:
Base-Base interactions energy: -752.109
where: short stacking energy: -287.919
Base-Backbone interact. energy: -1.916
local terms energy: -303.098067
where:
bonds (distance) C4'-P energy: -59.770
bonds (distance) P-C4' energy: -57.139
flat angles C4'-P-C4' energy: -58.635
flat angles P-C4'-P energy: -44.920
tors. eta vs tors. theta energy: -82.633
Dist. restrs. and SS energy: 4.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 134
Temperature: 1.044444
Total energy: -1018.776715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.776715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.918020 (E_RNA)
where:
Base-Base interactions energy: -736.675
where: short stacking energy: -280.523
Base-Backbone interact. energy: -2.053
local terms energy: -284.189570
where:
bonds (distance) C4'-P energy: -45.237
bonds (distance) P-C4' energy: -62.507
flat angles C4'-P-C4' energy: -65.807
flat angles P-C4'-P energy: -37.353
tors. eta vs tors. theta energy: -73.286
Dist. restrs. and SS energy: 4.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 134
Temperature: 1.105556
Total energy: -991.555453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.555453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.463918 (E_RNA)
where:
Base-Base interactions energy: -733.469
where: short stacking energy: -261.911
Base-Backbone interact. energy: -2.450
local terms energy: -259.544334
where:
bonds (distance) C4'-P energy: -47.330
bonds (distance) P-C4' energy: -54.914
flat angles C4'-P-C4' energy: -59.955
flat angles P-C4'-P energy: -34.236
tors. eta vs tors. theta energy: -63.110
Dist. restrs. and SS energy: 3.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 134
Temperature: 1.166667
Total energy: -946.939273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.939273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.486922 (E_RNA)
where:
Base-Base interactions energy: -674.619
where: short stacking energy: -237.197
Base-Backbone interact. energy: 0.713
local terms energy: -278.581402
where:
bonds (distance) C4'-P energy: -60.467
bonds (distance) P-C4' energy: -53.243
flat angles C4'-P-C4' energy: -66.571
flat angles P-C4'-P energy: -33.082
tors. eta vs tors. theta energy: -65.218
Dist. restrs. and SS energy: 5.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 134
Temperature: 1.227778
Total energy: -940.536883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.536883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.591268 (E_RNA)
where:
Base-Base interactions energy: -681.771
where: short stacking energy: -258.003
Base-Backbone interact. energy: 0.679
local terms energy: -260.499166
where:
bonds (distance) C4'-P energy: -53.855
bonds (distance) P-C4' energy: -52.122
flat angles C4'-P-C4' energy: -59.893
flat angles P-C4'-P energy: -33.921
tors. eta vs tors. theta energy: -60.709
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 134
Temperature: 1.288889
Total energy: -878.287480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.287480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.756479 (E_RNA)
where:
Base-Base interactions energy: -654.026
where: short stacking energy: -241.511
Base-Backbone interact. energy: -0.599
local terms energy: -228.131757
where:
bonds (distance) C4'-P energy: -40.802
bonds (distance) P-C4' energy: -42.646
flat angles C4'-P-C4' energy: -56.114
flat angles P-C4'-P energy: -26.947
tors. eta vs tors. theta energy: -61.622
Dist. restrs. and SS energy: 4.469 (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: 8
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -755.171981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.171981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.388216 (E_RNA)
where:
Base-Base interactions energy: -527.415
where: short stacking energy: -218.345
Base-Backbone interact. energy: 0.230
local terms energy: -238.203327
where:
bonds (distance) C4'-P energy: -46.747
bonds (distance) P-C4' energy: -42.590
flat angles C4'-P-C4' energy: -56.959
flat angles P-C4'-P energy: -32.113
tors. eta vs tors. theta energy: -59.794
Dist. restrs. and SS energy: 10.216 (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: 3
=====================================
Write number: 135
Temperature: 0.800000
Total energy: -1123.427477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.427477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.208504 (E_RNA)
where:
Base-Base interactions energy: -816.385
where: short stacking energy: -308.770
Base-Backbone interact. energy: -1.087
local terms energy: -307.737296
where:
bonds (distance) C4'-P energy: -58.552
bonds (distance) P-C4' energy: -51.775
flat angles C4'-P-C4' energy: -66.447
flat angles P-C4'-P energy: -43.739
tors. eta vs tors. theta energy: -87.224
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: 2, replica: 5
=====================================
Write number: 135
Temperature: 0.861111
Total energy: -1125.108767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.108767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.392859 (E_RNA)
where:
Base-Base interactions energy: -796.778
where: short stacking energy: -299.491
Base-Backbone interact. energy: -1.502
local terms energy: -327.113005
where:
bonds (distance) C4'-P energy: -65.839
bonds (distance) P-C4' energy: -64.597
flat angles C4'-P-C4' energy: -68.652
flat angles P-C4'-P energy: -46.847
tors. eta vs tors. theta energy: -81.178
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 135
Temperature: 0.922222
Total energy: -1087.013845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.013845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.090681 (E_RNA)
where:
Base-Base interactions energy: -779.037
where: short stacking energy: -289.216
Base-Backbone interact. energy: -0.855
local terms energy: -309.198336
where:
bonds (distance) C4'-P energy: -64.281
bonds (distance) P-C4' energy: -47.571
flat angles C4'-P-C4' energy: -66.162
flat angles P-C4'-P energy: -50.579
tors. eta vs tors. theta energy: -80.604
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 135
Temperature: 0.983333
Total energy: -1041.085238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.085238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.691183 (E_RNA)
where:
Base-Base interactions energy: -743.784
where: short stacking energy: -288.733
Base-Backbone interact. energy: -0.209
local terms energy: -302.698504
where:
bonds (distance) C4'-P energy: -58.553
bonds (distance) P-C4' energy: -59.417
flat angles C4'-P-C4' energy: -66.051
flat angles P-C4'-P energy: -37.478
tors. eta vs tors. theta energy: -81.199
Dist. restrs. and SS energy: 5.606 (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: 1
=====================================
Write number: 135
Temperature: 1.044444
Total energy: -1008.713734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.713734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.053150 (E_RNA)
where:
Base-Base interactions energy: -722.382
where: short stacking energy: -276.516
Base-Backbone interact. energy: -1.214
local terms energy: -286.457259
where:
bonds (distance) C4'-P energy: -49.946
bonds (distance) P-C4' energy: -58.303
flat angles C4'-P-C4' energy: -64.797
flat angles P-C4'-P energy: -44.242
tors. eta vs tors. theta energy: -69.170
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: 6, replica: 4
=====================================
Write number: 135
Temperature: 1.105556
Total energy: -949.090433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.090433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.953133 (E_RNA)
where:
Base-Base interactions energy: -688.059
where: short stacking energy: -254.598
Base-Backbone interact. energy: -0.825
local terms energy: -270.069810
where:
bonds (distance) C4'-P energy: -52.492
bonds (distance) P-C4' energy: -47.887
flat angles C4'-P-C4' energy: -61.025
flat angles P-C4'-P energy: -36.691
tors. eta vs tors. theta energy: -71.976
Dist. restrs. and SS energy: 9.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 135
Temperature: 1.166667
Total energy: -953.543505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.543505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.725826 (E_RNA)
where:
Base-Base interactions energy: -685.570
where: short stacking energy: -256.157
Base-Backbone interact. energy: -0.635
local terms energy: -269.520459
where:
bonds (distance) C4'-P energy: -46.057
bonds (distance) P-C4' energy: -54.317
flat angles C4'-P-C4' energy: -60.503
flat angles P-C4'-P energy: -36.527
tors. eta vs tors. theta energy: -72.116
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 135
Temperature: 1.227778
Total energy: -934.333640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.333640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.101544 (E_RNA)
where:
Base-Base interactions energy: -675.045
where: short stacking energy: -251.112
Base-Backbone interact. energy: 1.292
local terms energy: -261.347820
where:
bonds (distance) C4'-P energy: -43.194
bonds (distance) P-C4' energy: -51.918
flat angles C4'-P-C4' energy: -48.651
flat angles P-C4'-P energy: -42.640
tors. eta vs tors. theta energy: -74.945
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 135
Temperature: 1.288889
Total energy: -907.902653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.902653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.254930 (E_RNA)
where:
Base-Base interactions energy: -643.109
where: short stacking energy: -242.689
Base-Backbone interact. energy: 4.937
local terms energy: -276.083401
where:
bonds (distance) C4'-P energy: -52.394
bonds (distance) P-C4' energy: -57.295
flat angles C4'-P-C4' energy: -55.847
flat angles P-C4'-P energy: -42.672
tors. eta vs tors. theta energy: -67.875
Dist. restrs. and SS energy: 6.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -770.804333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.804333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.406225 (E_RNA)
where:
Base-Base interactions energy: -558.157
where: short stacking energy: -224.281
Base-Backbone interact. energy: -2.109
local terms energy: -235.140243
where:
bonds (distance) C4'-P energy: -42.863
bonds (distance) P-C4' energy: -56.884
flat angles C4'-P-C4' energy: -57.256
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -57.185
Dist. restrs. and SS energy: 24.602 (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: 3
=====================================
Write number: 136
Temperature: 0.800000
Total energy: -1122.080463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.080463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.738423 (E_RNA)
where:
Base-Base interactions energy: -802.918
where: short stacking energy: -315.590
Base-Backbone interact. energy: 0.030
local terms energy: -319.850870
where:
bonds (distance) C4'-P energy: -67.517
bonds (distance) P-C4' energy: -58.297
flat angles C4'-P-C4' energy: -62.039
flat angles P-C4'-P energy: -45.384
tors. eta vs tors. theta energy: -86.614
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 136
Temperature: 0.861111
Total energy: -1132.262699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.262699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.486953 (E_RNA)
where:
Base-Base interactions energy: -824.935
where: short stacking energy: -308.590
Base-Backbone interact. energy: -0.298
local terms energy: -307.253590
where:
bonds (distance) C4'-P energy: -64.958
bonds (distance) P-C4' energy: -49.345
flat angles C4'-P-C4' energy: -63.580
flat angles P-C4'-P energy: -46.788
tors. eta vs tors. theta energy: -82.581
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 136
Temperature: 0.922222
Total energy: -1092.147304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.147304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.888181 (E_RNA)
where:
Base-Base interactions energy: -784.725
where: short stacking energy: -293.185
Base-Backbone interact. energy: -0.705
local terms energy: -308.458488
where:
bonds (distance) C4'-P energy: -56.193
bonds (distance) P-C4' energy: -59.367
flat angles C4'-P-C4' energy: -70.010
flat angles P-C4'-P energy: -43.527
tors. eta vs tors. theta energy: -79.362
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: 4, replica: 6
=====================================
Write number: 136
Temperature: 0.983333
Total energy: -1042.005694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.005694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.900468 (E_RNA)
where:
Base-Base interactions energy: -749.372
where: short stacking energy: -304.881
Base-Backbone interact. energy: -0.941
local terms energy: -297.587838
where:
bonds (distance) C4'-P energy: -48.339
bonds (distance) P-C4' energy: -56.202
flat angles C4'-P-C4' energy: -63.653
flat angles P-C4'-P energy: -45.707
tors. eta vs tors. theta energy: -83.687
Dist. restrs. and SS energy: 5.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 136
Temperature: 1.044444
Total energy: -1024.049323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.049323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.794462 (E_RNA)
where:
Base-Base interactions energy: -735.231
where: short stacking energy: -292.117
Base-Backbone interact. energy: 0.311
local terms energy: -290.874181
where:
bonds (distance) C4'-P energy: -54.087
bonds (distance) P-C4' energy: -46.071
flat angles C4'-P-C4' energy: -63.931
flat angles P-C4'-P energy: -50.606
tors. eta vs tors. theta energy: -76.179
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 136
Temperature: 1.105556
Total energy: -956.301256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.301256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.777135 (E_RNA)
where:
Base-Base interactions energy: -701.164
where: short stacking energy: -271.361
Base-Backbone interact. energy: -1.959
local terms energy: -263.653765
where:
bonds (distance) C4'-P energy: -55.029
bonds (distance) P-C4' energy: -46.212
flat angles C4'-P-C4' energy: -64.860
flat angles P-C4'-P energy: -31.061
tors. eta vs tors. theta energy: -66.491
Dist. restrs. and SS energy: 10.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 136
Temperature: 1.166667
Total energy: -946.765717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.765717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.241713 (E_RNA)
where:
Base-Base interactions energy: -698.127
where: short stacking energy: -273.931
Base-Backbone interact. energy: 4.548
local terms energy: -255.663023
where:
bonds (distance) C4'-P energy: -40.160
bonds (distance) P-C4' energy: -47.995
flat angles C4'-P-C4' energy: -58.149
flat angles P-C4'-P energy: -40.322
tors. eta vs tors. theta energy: -69.037
Dist. restrs. and SS energy: 2.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 136
Temperature: 1.227778
Total energy: -924.518837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.518837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.571566 (E_RNA)
where:
Base-Base interactions energy: -668.273
where: short stacking energy: -252.785
Base-Backbone interact. energy: 1.450
local terms energy: -263.748225
where:
bonds (distance) C4'-P energy: -53.204
bonds (distance) P-C4' energy: -55.140
flat angles C4'-P-C4' energy: -56.808
flat angles P-C4'-P energy: -25.024
tors. eta vs tors. theta energy: -73.571
Dist. restrs. and SS energy: 6.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 136
Temperature: 1.288889
Total energy: -879.701263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.701263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.060765 (E_RNA)
where:
Base-Base interactions energy: -618.855
where: short stacking energy: -235.331
Base-Backbone interact. energy: -0.470
local terms energy: -264.735364
where:
bonds (distance) C4'-P energy: -51.702
bonds (distance) P-C4' energy: -56.283
flat angles C4'-P-C4' energy: -58.875
flat angles P-C4'-P energy: -34.133
tors. eta vs tors. theta energy: -63.743
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: 10, replica: 8
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -756.193548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.193548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.582153 (E_RNA)
where:
Base-Base interactions energy: -527.000
where: short stacking energy: -209.745
Base-Backbone interact. energy: 0.920
local terms energy: -242.502033
where:
bonds (distance) C4'-P energy: -59.437
bonds (distance) P-C4' energy: -49.757
flat angles C4'-P-C4' energy: -52.233
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -58.158
Dist. restrs. and SS energy: 12.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 137
Temperature: 0.800000
Total energy: -1129.671970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.671970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.732755 (E_RNA)
where:
Base-Base interactions energy: -828.885
where: short stacking energy: -329.792
Base-Backbone interact. energy: -1.528
local terms energy: -301.320136
where:
bonds (distance) C4'-P energy: -42.520
bonds (distance) P-C4' energy: -62.839
flat angles C4'-P-C4' energy: -64.298
flat angles P-C4'-P energy: -47.014
tors. eta vs tors. theta energy: -84.650
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: 2, replica: 5
=====================================
Write number: 137
Temperature: 0.861111
Total energy: -1124.699238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.699238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.311510 (E_RNA)
where:
Base-Base interactions energy: -810.273
where: short stacking energy: -302.687
Base-Backbone interact. energy: -0.748
local terms energy: -314.290621
where:
bonds (distance) C4'-P energy: -59.934
bonds (distance) P-C4' energy: -61.188
flat angles C4'-P-C4' energy: -66.706
flat angles P-C4'-P energy: -40.879
tors. eta vs tors. theta energy: -85.584
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: 3, replica: 9
=====================================
Write number: 137
Temperature: 0.922222
Total energy: -1099.933405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.933405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.055260 (E_RNA)
where:
Base-Base interactions energy: -790.180
where: short stacking energy: -302.787
Base-Backbone interact. energy: -1.920
local terms energy: -308.955701
where:
bonds (distance) C4'-P energy: -55.721
bonds (distance) P-C4' energy: -51.546
flat angles C4'-P-C4' energy: -66.974
flat angles P-C4'-P energy: -45.048
tors. eta vs tors. theta energy: -89.666
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 137
Temperature: 0.983333
Total energy: -1037.231418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.231418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.258689 (E_RNA)
where:
Base-Base interactions energy: -740.191
where: short stacking energy: -284.819
Base-Backbone interact. energy: -2.637
local terms energy: -300.430862
where:
bonds (distance) C4'-P energy: -54.009
bonds (distance) P-C4' energy: -52.179
flat angles C4'-P-C4' energy: -61.430
flat angles P-C4'-P energy: -50.119
tors. eta vs tors. theta energy: -82.694
Dist. restrs. and SS energy: 6.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 137
Temperature: 1.044444
Total energy: -1008.582314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.582314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.862181 (E_RNA)
where:
Base-Base interactions energy: -738.493
where: short stacking energy: -279.837
Base-Backbone interact. energy: 2.782
local terms energy: -282.151015
where:
bonds (distance) C4'-P energy: -62.072
bonds (distance) P-C4' energy: -62.892
flat angles C4'-P-C4' energy: -55.892
flat angles P-C4'-P energy: -32.125
tors. eta vs tors. theta energy: -69.170
Dist. restrs. and SS energy: 9.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 137
Temperature: 1.105556
Total energy: -996.693506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.693506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.353973 (E_RNA)
where:
Base-Base interactions energy: -712.465
where: short stacking energy: -260.773
Base-Backbone interact. energy: -1.694
local terms energy: -284.194301
where:
bonds (distance) C4'-P energy: -49.329
bonds (distance) P-C4' energy: -57.302
flat angles C4'-P-C4' energy: -62.475
flat angles P-C4'-P energy: -42.033
tors. eta vs tors. theta energy: -73.055
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: 7, replica: 4
=====================================
Write number: 137
Temperature: 1.166667
Total energy: -925.953075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.953075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.523966 (E_RNA)
where:
Base-Base interactions energy: -679.011
where: short stacking energy: -246.224
Base-Backbone interact. energy: 6.755
local terms energy: -267.268154
where:
bonds (distance) C4'-P energy: -46.157
bonds (distance) P-C4' energy: -52.543
flat angles C4'-P-C4' energy: -61.349
flat angles P-C4'-P energy: -40.638
tors. eta vs tors. theta energy: -66.582
Dist. restrs. and SS energy: 13.571 (S_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: 137
Temperature: 1.227778
Total energy: -938.717790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.717790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.853806 (E_RNA)
where:
Base-Base interactions energy: -696.352
where: short stacking energy: -261.811
Base-Backbone interact. energy: 0.090
local terms energy: -243.592107
where:
bonds (distance) C4'-P energy: -35.633
bonds (distance) P-C4' energy: -55.073
flat angles C4'-P-C4' energy: -50.978
flat angles P-C4'-P energy: -37.756
tors. eta vs tors. theta energy: -64.152
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 137
Temperature: 1.288889
Total energy: -875.041907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.041907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.737037 (E_RNA)
where:
Base-Base interactions energy: -621.106
where: short stacking energy: -246.507
Base-Backbone interact. energy: 0.116
local terms energy: -259.747212
where:
bonds (distance) C4'-P energy: -42.966
bonds (distance) P-C4' energy: -57.604
flat angles C4'-P-C4' energy: -50.294
flat angles P-C4'-P energy: -45.912
tors. eta vs tors. theta energy: -62.971
Dist. restrs. and SS energy: 5.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -800.757770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.757770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.655409 (E_RNA)
where:
Base-Base interactions energy: -586.720
where: short stacking energy: -219.501
Base-Backbone interact. energy: -0.116
local terms energy: -236.819937
where:
bonds (distance) C4'-P energy: -50.255
bonds (distance) P-C4' energy: -49.713
flat angles C4'-P-C4' energy: -38.740
flat angles P-C4'-P energy: -38.795
tors. eta vs tors. theta energy: -59.316
Dist. restrs. and SS energy: 22.898 (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: 3
=====================================
Write number: 138
Temperature: 0.800000
Total energy: -1137.783329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.783329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.053180 (E_RNA)
where:
Base-Base interactions energy: -828.577
where: short stacking energy: -322.844
Base-Backbone interact. energy: -2.368
local terms energy: -308.108215
where:
bonds (distance) C4'-P energy: -53.195
bonds (distance) P-C4' energy: -58.355
flat angles C4'-P-C4' energy: -69.829
flat angles P-C4'-P energy: -41.978
tors. eta vs tors. theta energy: -84.750
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 138
Temperature: 0.861111
Total energy: -1121.247045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.247045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.652336 (E_RNA)
where:
Base-Base interactions energy: -808.802
where: short stacking energy: -309.004
Base-Backbone interact. energy: -1.975
local terms energy: -310.875573
where:
bonds (distance) C4'-P energy: -62.711
bonds (distance) P-C4' energy: -55.226
flat angles C4'-P-C4' energy: -65.474
flat angles P-C4'-P energy: -45.933
tors. eta vs tors. theta energy: -81.531
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: 9
=====================================
Write number: 138
Temperature: 0.922222
Total energy: -1089.143222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.143222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.007771 (E_RNA)
where:
Base-Base interactions energy: -787.875
where: short stacking energy: -290.046
Base-Backbone interact. energy: -1.225
local terms energy: -301.908403
where:
bonds (distance) C4'-P energy: -53.288
bonds (distance) P-C4' energy: -65.443
flat angles C4'-P-C4' energy: -64.761
flat angles P-C4'-P energy: -41.084
tors. eta vs tors. theta energy: -77.332
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: 4, replica: 6
=====================================
Write number: 138
Temperature: 0.983333
Total energy: -1032.834237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.834237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.578604 (E_RNA)
where:
Base-Base interactions energy: -743.627
where: short stacking energy: -288.030
Base-Backbone interact. energy: -0.978
local terms energy: -292.973988
where:
bonds (distance) C4'-P energy: -40.675
bonds (distance) P-C4' energy: -61.735
flat angles C4'-P-C4' energy: -70.488
flat angles P-C4'-P energy: -42.533
tors. eta vs tors. theta energy: -77.543
Dist. restrs. and SS energy: 4.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 138
Temperature: 1.044444
Total energy: -1034.566614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.566614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.381862 (E_RNA)
where:
Base-Base interactions energy: -756.839
where: short stacking energy: -296.000
Base-Backbone interact. energy: -1.488
local terms energy: -284.055226
where:
bonds (distance) C4'-P energy: -54.353
bonds (distance) P-C4' energy: -46.577
flat angles C4'-P-C4' energy: -60.007
flat angles P-C4'-P energy: -39.186
tors. eta vs tors. theta energy: -83.933
Dist. restrs. and SS energy: 7.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 138
Temperature: 1.105556
Total energy: -993.894029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.894029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.988212 (E_RNA)
where:
Base-Base interactions energy: -719.715
where: short stacking energy: -278.342
Base-Backbone interact. energy: 0.725
local terms energy: -275.997776
where:
bonds (distance) C4'-P energy: -44.329
bonds (distance) P-C4' energy: -58.194
flat angles C4'-P-C4' energy: -58.815
flat angles P-C4'-P energy: -39.209
tors. eta vs tors. theta energy: -75.450
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 138
Temperature: 1.166667
Total energy: -934.806978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.806978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.775439 (E_RNA)
where:
Base-Base interactions energy: -675.302
where: short stacking energy: -252.703
Base-Backbone interact. energy: -2.217
local terms energy: -263.256906
where:
bonds (distance) C4'-P energy: -59.539
bonds (distance) P-C4' energy: -49.927
flat angles C4'-P-C4' energy: -56.182
flat angles P-C4'-P energy: -36.535
tors. eta vs tors. theta energy: -61.075
Dist. restrs. and SS energy: 5.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 138
Temperature: 1.227778
Total energy: -935.137424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.137424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.175994 (E_RNA)
where:
Base-Base interactions energy: -670.937
where: short stacking energy: -257.422
Base-Backbone interact. energy: -0.821
local terms energy: -265.417906
where:
bonds (distance) C4'-P energy: -45.143
bonds (distance) P-C4' energy: -57.208
flat angles C4'-P-C4' energy: -61.937
flat angles P-C4'-P energy: -34.481
tors. eta vs tors. theta energy: -66.648
Dist. restrs. and SS energy: 2.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 138
Temperature: 1.288889
Total energy: -877.194957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.194957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.052971 (E_RNA)
where:
Base-Base interactions energy: -626.842
where: short stacking energy: -240.183
Base-Backbone interact. energy: -0.058
local terms energy: -256.152548
where:
bonds (distance) C4'-P energy: -50.039
bonds (distance) P-C4' energy: -48.764
flat angles C4'-P-C4' energy: -56.645
flat angles P-C4'-P energy: -41.120
tors. eta vs tors. theta energy: -59.585
Dist. restrs. and SS energy: 5.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -781.103387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.103387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.336704 (E_RNA)
where:
Base-Base interactions energy: -559.095
where: short stacking energy: -221.380
Base-Backbone interact. energy: -0.401
local terms energy: -236.841062
where:
bonds (distance) C4'-P energy: -42.910
bonds (distance) P-C4' energy: -46.213
flat angles C4'-P-C4' energy: -56.148
flat angles P-C4'-P energy: -32.263
tors. eta vs tors. theta energy: -59.308
Dist. restrs. and SS energy: 15.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 139
Temperature: 0.800000
Total energy: -1125.747560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.747560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.889109 (E_RNA)
where:
Base-Base interactions energy: -821.290
where: short stacking energy: -307.676
Base-Backbone interact. energy: -0.513
local terms energy: -305.086780
where:
bonds (distance) C4'-P energy: -58.339
bonds (distance) P-C4' energy: -63.845
flat angles C4'-P-C4' energy: -66.473
flat angles P-C4'-P energy: -40.433
tors. eta vs tors. theta energy: -75.996
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: 2, replica: 9
=====================================
Write number: 139
Temperature: 0.861111
Total energy: -1118.094258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.094258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.992259 (E_RNA)
where:
Base-Base interactions energy: -794.357
where: short stacking energy: -301.125
Base-Backbone interact. energy: -1.952
local terms energy: -322.683088
where:
bonds (distance) C4'-P energy: -65.694
bonds (distance) P-C4' energy: -59.780
flat angles C4'-P-C4' energy: -68.051
flat angles P-C4'-P energy: -48.180
tors. eta vs tors. theta energy: -80.978
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: 5
=====================================
Write number: 139
Temperature: 0.922222
Total energy: -1091.933157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.933157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.720249 (E_RNA)
where:
Base-Base interactions energy: -793.045
where: short stacking energy: -300.958
Base-Backbone interact. energy: 2.199
local terms energy: -301.874823
where:
bonds (distance) C4'-P energy: -54.672
bonds (distance) P-C4' energy: -57.007
flat angles C4'-P-C4' energy: -65.461
flat angles P-C4'-P energy: -37.961
tors. eta vs tors. theta energy: -86.774
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 139
Temperature: 0.983333
Total energy: -1042.998663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.998663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.484915 (E_RNA)
where:
Base-Base interactions energy: -746.429
where: short stacking energy: -282.824
Base-Backbone interact. energy: 2.655
local terms energy: -303.711221
where:
bonds (distance) C4'-P energy: -58.174
bonds (distance) P-C4' energy: -60.820
flat angles C4'-P-C4' energy: -62.257
flat angles P-C4'-P energy: -42.926
tors. eta vs tors. theta energy: -79.534
Dist. restrs. and SS energy: 4.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 139
Temperature: 1.044444
Total energy: -1000.280100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.280100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.154984 (E_RNA)
where:
Base-Base interactions energy: -738.399
where: short stacking energy: -285.959
Base-Backbone interact. energy: 1.749
local terms energy: -267.504662
where:
bonds (distance) C4'-P energy: -44.693
bonds (distance) P-C4' energy: -50.178
flat angles C4'-P-C4' energy: -57.047
flat angles P-C4'-P energy: -37.461
tors. eta vs tors. theta energy: -78.126
Dist. restrs. and SS energy: 3.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 139
Temperature: 1.105556
Total energy: -990.524522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.524522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.012059 (E_RNA)
where:
Base-Base interactions energy: -716.358
where: short stacking energy: -267.577
Base-Backbone interact. energy: 6.582
local terms energy: -281.235918
where:
bonds (distance) C4'-P energy: -53.408
bonds (distance) P-C4' energy: -58.889
flat angles C4'-P-C4' energy: -58.304
flat angles P-C4'-P energy: -35.238
tors. eta vs tors. theta energy: -75.397
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: 7, replica: 4
=====================================
Write number: 139
Temperature: 1.166667
Total energy: -928.424944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.424944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.773490 (E_RNA)
where:
Base-Base interactions energy: -665.684
where: short stacking energy: -248.072
Base-Backbone interact. energy: -2.838
local terms energy: -265.250949
where:
bonds (distance) C4'-P energy: -51.772
bonds (distance) P-C4' energy: -54.137
flat angles C4'-P-C4' energy: -61.618
flat angles P-C4'-P energy: -29.764
tors. eta vs tors. theta energy: -67.960
Dist. restrs. and SS energy: 5.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 139
Temperature: 1.227778
Total energy: -921.705529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.705529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.701581 (E_RNA)
where:
Base-Base interactions energy: -672.190
where: short stacking energy: -251.106
Base-Backbone interact. energy: 8.870
local terms energy: -261.382086
where:
bonds (distance) C4'-P energy: -48.400
bonds (distance) P-C4' energy: -48.682
flat angles C4'-P-C4' energy: -58.033
flat angles P-C4'-P energy: -37.517
tors. eta vs tors. theta energy: -68.750
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: 7
=====================================
Write number: 139
Temperature: 1.288889
Total energy: -918.963763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.963763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.307789 (E_RNA)
where:
Base-Base interactions energy: -663.673
where: short stacking energy: -251.341
Base-Backbone interact. energy: -2.373
local terms energy: -254.261077
where:
bonds (distance) C4'-P energy: -44.192
bonds (distance) P-C4' energy: -45.270
flat angles C4'-P-C4' energy: -55.068
flat angles P-C4'-P energy: -37.998
tors. eta vs tors. theta energy: -71.734
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: 10, replica: 8
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -790.109726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.109726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.504557 (E_RNA)
where:
Base-Base interactions energy: -582.438
where: short stacking energy: -226.266
Base-Backbone interact. energy: -1.758
local terms energy: -223.308701
where:
bonds (distance) C4'-P energy: -35.694
bonds (distance) P-C4' energy: -42.540
flat angles C4'-P-C4' energy: -51.649
flat angles P-C4'-P energy: -34.869
tors. eta vs tors. theta energy: -58.555
Dist. restrs. and SS energy: 17.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 140
Temperature: 0.800000
Total energy: -1141.472318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.472318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.136108 (E_RNA)
where:
Base-Base interactions energy: -822.403
where: short stacking energy: -311.118
Base-Backbone interact. energy: -0.433
local terms energy: -319.299748
where:
bonds (distance) C4'-P energy: -65.649
bonds (distance) P-C4' energy: -62.234
flat angles C4'-P-C4' energy: -70.323
flat angles P-C4'-P energy: -34.745
tors. eta vs tors. theta energy: -86.350
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: 9
=====================================
Write number: 140
Temperature: 0.861111
Total energy: -1117.772860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.772860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.334260 (E_RNA)
where:
Base-Base interactions energy: -810.371
where: short stacking energy: -308.433
Base-Backbone interact. energy: -0.689
local terms energy: -307.274665
where:
bonds (distance) C4'-P energy: -55.351
bonds (distance) P-C4' energy: -60.929
flat angles C4'-P-C4' energy: -70.792
flat angles P-C4'-P energy: -39.330
tors. eta vs tors. theta energy: -80.872
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 140
Temperature: 0.922222
Total energy: -1094.348194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.348194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.151882 (E_RNA)
where:
Base-Base interactions energy: -776.847
where: short stacking energy: -300.009
Base-Backbone interact. energy: -2.325
local terms energy: -315.979766
where:
bonds (distance) C4'-P energy: -63.205
bonds (distance) P-C4' energy: -55.710
flat angles C4'-P-C4' energy: -68.119
flat angles P-C4'-P energy: -42.654
tors. eta vs tors. theta energy: -86.291
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: 6
=====================================
Write number: 140
Temperature: 0.983333
Total energy: -1047.634979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.634979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.036724 (E_RNA)
where:
Base-Base interactions energy: -749.330
where: short stacking energy: -284.825
Base-Backbone interact. energy: -0.651
local terms energy: -301.055554
where:
bonds (distance) C4'-P energy: -52.024
bonds (distance) P-C4' energy: -59.432
flat angles C4'-P-C4' energy: -62.024
flat angles P-C4'-P energy: -47.958
tors. eta vs tors. theta energy: -79.618
Dist. restrs. and SS energy: 3.402 (S_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: 140
Temperature: 1.044444
Total energy: -1019.030913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.030913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.869157 (E_RNA)
where:
Base-Base interactions energy: -741.428
where: short stacking energy: -278.789
Base-Backbone interact. energy: 0.541
local terms energy: -281.982751
where:
bonds (distance) C4'-P energy: -47.087
bonds (distance) P-C4' energy: -57.489
flat angles C4'-P-C4' energy: -56.430
flat angles P-C4'-P energy: -46.467
tors. eta vs tors. theta energy: -74.510
Dist. restrs. and SS energy: 3.838 (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: 10
=====================================
Write number: 140
Temperature: 1.105556
Total energy: -971.336995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.336995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.354375 (E_RNA)
where:
Base-Base interactions energy: -678.160
where: short stacking energy: -262.846
Base-Backbone interact. energy: -2.406
local terms energy: -293.788934
where:
bonds (distance) C4'-P energy: -61.607
bonds (distance) P-C4' energy: -60.266
flat angles C4'-P-C4' energy: -57.250
flat angles P-C4'-P energy: -47.187
tors. eta vs tors. theta energy: -67.479
Dist. restrs. and SS energy: 3.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 140
Temperature: 1.166667
Total energy: -932.642203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.642203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.257628 (E_RNA)
where:
Base-Base interactions energy: -663.001
where: short stacking energy: -256.889
Base-Backbone interact. energy: 1.465
local terms energy: -276.721771
where:
bonds (distance) C4'-P energy: -48.130
bonds (distance) P-C4' energy: -58.154
flat angles C4'-P-C4' energy: -65.551
flat angles P-C4'-P energy: -30.922
tors. eta vs tors. theta energy: -73.965
Dist. restrs. and SS energy: 5.615 (S_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: 140
Temperature: 1.227778
Total energy: -915.069839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.069839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.082504 (E_RNA)
where:
Base-Base interactions energy: -662.934
where: short stacking energy: -243.839
Base-Backbone interact. energy: 0.303
local terms energy: -260.451293
where:
bonds (distance) C4'-P energy: -52.537
bonds (distance) P-C4' energy: -49.824
flat angles C4'-P-C4' energy: -56.275
flat angles P-C4'-P energy: -30.563
tors. eta vs tors. theta energy: -71.253
Dist. restrs. and SS energy: 8.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 140
Temperature: 1.288889
Total energy: -904.297985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.297985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.023140 (E_RNA)
where:
Base-Base interactions energy: -661.323
where: short stacking energy: -252.430
Base-Backbone interact. energy: 0.685
local terms energy: -246.384585
where:
bonds (distance) C4'-P energy: -37.663
bonds (distance) P-C4' energy: -59.198
flat angles C4'-P-C4' energy: -53.862
flat angles P-C4'-P energy: -28.083
tors. eta vs tors. theta energy: -67.580
Dist. restrs. and SS energy: 2.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -774.277532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.277532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.165338 (E_RNA)
where:
Base-Base interactions energy: -571.360
where: short stacking energy: -210.484
Base-Backbone interact. energy: 2.256
local terms energy: -210.062153
where:
bonds (distance) C4'-P energy: -42.330
bonds (distance) P-C4' energy: -36.626
flat angles C4'-P-C4' energy: -49.474
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -60.190
Dist. restrs. and SS energy: 4.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 141
Temperature: 0.800000
Total energy: -1141.178843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.178843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.135472 (E_RNA)
where:
Base-Base interactions energy: -827.624
where: short stacking energy: -317.589
Base-Backbone interact. energy: -4.870
local terms energy: -309.641270
where:
bonds (distance) C4'-P energy: -57.963
bonds (distance) P-C4' energy: -66.162
flat angles C4'-P-C4' energy: -66.980
flat angles P-C4'-P energy: -37.852
tors. eta vs tors. theta energy: -80.683
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: 2, replica: 9
=====================================
Write number: 141
Temperature: 0.861111
Total energy: -1130.464403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.464403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.872090 (E_RNA)
where:
Base-Base interactions energy: -829.586
where: short stacking energy: -301.647
Base-Backbone interact. energy: -1.700
local terms energy: -301.586519
where:
bonds (distance) C4'-P energy: -61.276
bonds (distance) P-C4' energy: -58.679
flat angles C4'-P-C4' energy: -58.387
flat angles P-C4'-P energy: -41.882
tors. eta vs tors. theta energy: -81.363
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: 3, replica: 5
=====================================
Write number: 141
Temperature: 0.922222
Total energy: -1092.179627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.179627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.945438 (E_RNA)
where:
Base-Base interactions energy: -787.684
where: short stacking energy: -298.821
Base-Backbone interact. energy: 1.155
local terms energy: -306.416403
where:
bonds (distance) C4'-P energy: -57.930
bonds (distance) P-C4' energy: -63.714
flat angles C4'-P-C4' energy: -61.871
flat angles P-C4'-P energy: -46.332
tors. eta vs tors. theta energy: -76.569
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: 4, replica: 6
=====================================
Write number: 141
Temperature: 0.983333
Total energy: -1037.660096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.660096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.362438 (E_RNA)
where:
Base-Base interactions energy: -741.443
where: short stacking energy: -280.315
Base-Backbone interact. energy: -1.023
local terms energy: -297.896227
where:
bonds (distance) C4'-P energy: -59.013
bonds (distance) P-C4' energy: -55.200
flat angles C4'-P-C4' energy: -59.970
flat angles P-C4'-P energy: -36.515
tors. eta vs tors. theta energy: -87.198
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: 5, replica: 1
=====================================
Write number: 141
Temperature: 1.044444
Total energy: -1014.844813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.844813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.605225 (E_RNA)
where:
Base-Base interactions energy: -746.587
where: short stacking energy: -294.282
Base-Backbone interact. energy: -2.867
local terms energy: -268.150989
where:
bonds (distance) C4'-P energy: -57.910
bonds (distance) P-C4' energy: -47.418
flat angles C4'-P-C4' energy: -58.964
flat angles P-C4'-P energy: -40.283
tors. eta vs tors. theta energy: -63.576
Dist. restrs. and SS energy: 2.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 141
Temperature: 1.105556
Total energy: -982.514498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.514498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.852673 (E_RNA)
where:
Base-Base interactions energy: -702.135
where: short stacking energy: -263.992
Base-Backbone interact. energy: -2.896
local terms energy: -278.822219
where:
bonds (distance) C4'-P energy: -52.579
bonds (distance) P-C4' energy: -60.563
flat angles C4'-P-C4' energy: -56.192
flat angles P-C4'-P energy: -42.523
tors. eta vs tors. theta energy: -66.965
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: 7, replica: 2
=====================================
Write number: 141
Temperature: 1.166667
Total energy: -943.712970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.712970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.944040 (E_RNA)
where:
Base-Base interactions energy: -683.932
where: short stacking energy: -254.129
Base-Backbone interact. energy: 1.506
local terms energy: -266.517197
where:
bonds (distance) C4'-P energy: -56.138
bonds (distance) P-C4' energy: -44.460
flat angles C4'-P-C4' energy: -58.775
flat angles P-C4'-P energy: -36.307
tors. eta vs tors. theta energy: -70.837
Dist. restrs. and SS energy: 5.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 141
Temperature: 1.227778
Total energy: -905.109650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.109650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.062835 (E_RNA)
where:
Base-Base interactions energy: -658.553
where: short stacking energy: -248.326
Base-Backbone interact. energy: -2.165
local terms energy: -251.344382
where:
bonds (distance) C4'-P energy: -44.409
bonds (distance) P-C4' energy: -54.675
flat angles C4'-P-C4' energy: -51.697
flat angles P-C4'-P energy: -41.565
tors. eta vs tors. theta energy: -58.998
Dist. restrs. and SS energy: 6.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 141
Temperature: 1.288889
Total energy: -892.936377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.936377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.276950 (E_RNA)
where:
Base-Base interactions energy: -652.987
where: short stacking energy: -244.307
Base-Backbone interact. energy: 1.514
local terms energy: -249.804367
where:
bonds (distance) C4'-P energy: -50.216
bonds (distance) P-C4' energy: -49.749
flat angles C4'-P-C4' energy: -45.235
flat angles P-C4'-P energy: -35.083
tors. eta vs tors. theta energy: -69.522
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: 10, replica: 8
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -811.441190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.441190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.276422 (E_RNA)
where:
Base-Base interactions energy: -599.546
where: short stacking energy: -233.056
Base-Backbone interact. energy: -0.049
local terms energy: -226.682275
where:
bonds (distance) C4'-P energy: -48.704
bonds (distance) P-C4' energy: -50.143
flat angles C4'-P-C4' energy: -37.422
flat angles P-C4'-P energy: -26.888
tors. eta vs tors. theta energy: -63.525
Dist. restrs. and SS energy: 14.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 142
Temperature: 0.800000
Total energy: -1150.590160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.590160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.703401 (E_RNA)
where:
Base-Base interactions energy: -833.541
where: short stacking energy: -302.629
Base-Backbone interact. energy: -2.496
local terms energy: -316.666680
where:
bonds (distance) C4'-P energy: -66.286
bonds (distance) P-C4' energy: -60.833
flat angles C4'-P-C4' energy: -62.400
flat angles P-C4'-P energy: -48.035
tors. eta vs tors. theta energy: -79.112
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 142
Temperature: 0.861111
Total energy: -1120.408168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.408168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.371036 (E_RNA)
where:
Base-Base interactions energy: -809.292
where: short stacking energy: -305.146
Base-Backbone interact. energy: -2.804
local terms energy: -311.275642
where:
bonds (distance) C4'-P energy: -63.047
bonds (distance) P-C4' energy: -55.847
flat angles C4'-P-C4' energy: -66.934
flat angles P-C4'-P energy: -45.237
tors. eta vs tors. theta energy: -80.211
Dist. restrs. and SS energy: 2.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 142
Temperature: 0.922222
Total energy: -1108.290250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.290250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.931230 (E_RNA)
where:
Base-Base interactions energy: -789.149
where: short stacking energy: -306.501
Base-Backbone interact. energy: -0.765
local terms energy: -319.017429
where:
bonds (distance) C4'-P energy: -54.092
bonds (distance) P-C4' energy: -65.928
flat angles C4'-P-C4' energy: -68.144
flat angles P-C4'-P energy: -42.267
tors. eta vs tors. theta energy: -88.586
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 142
Temperature: 0.983333
Total energy: -1041.552831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.552831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.989664 (E_RNA)
where:
Base-Base interactions energy: -743.170
where: short stacking energy: -291.088
Base-Backbone interact. energy: 0.100
local terms energy: -299.919855
where:
bonds (distance) C4'-P energy: -63.871
bonds (distance) P-C4' energy: -57.235
flat angles C4'-P-C4' energy: -64.339
flat angles P-C4'-P energy: -33.866
tors. eta vs tors. theta energy: -80.608
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 142
Temperature: 1.044444
Total energy: -1017.464538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.464538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.087314 (E_RNA)
where:
Base-Base interactions energy: -729.125
where: short stacking energy: -283.872
Base-Backbone interact. energy: -2.534
local terms energy: -290.428561
where:
bonds (distance) C4'-P energy: -55.607
bonds (distance) P-C4' energy: -64.661
flat angles C4'-P-C4' energy: -54.652
flat angles P-C4'-P energy: -40.452
tors. eta vs tors. theta energy: -75.057
Dist. restrs. and SS energy: 4.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 142
Temperature: 1.105556
Total energy: -966.299038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.299038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.404468 (E_RNA)
where:
Base-Base interactions energy: -696.507
where: short stacking energy: -255.885
Base-Backbone interact. energy: -2.545
local terms energy: -269.352377
where:
bonds (distance) C4'-P energy: -51.858
bonds (distance) P-C4' energy: -54.113
flat angles C4'-P-C4' energy: -64.892
flat angles P-C4'-P energy: -30.690
tors. eta vs tors. theta energy: -67.799
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: 7, replica: 2
=====================================
Write number: 142
Temperature: 1.166667
Total energy: -959.674505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.674505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.745955 (E_RNA)
where:
Base-Base interactions energy: -694.242
where: short stacking energy: -266.710
Base-Backbone interact. energy: -0.718
local terms energy: -265.786080
where:
bonds (distance) C4'-P energy: -53.862
bonds (distance) P-C4' energy: -33.680
flat angles C4'-P-C4' energy: -62.429
flat angles P-C4'-P energy: -41.149
tors. eta vs tors. theta energy: -74.667
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 142
Temperature: 1.227778
Total energy: -910.588790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.588790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.083913 (E_RNA)
where:
Base-Base interactions energy: -650.554
where: short stacking energy: -253.271
Base-Backbone interact. energy: -1.395
local terms energy: -262.134773
where:
bonds (distance) C4'-P energy: -48.049
bonds (distance) P-C4' energy: -48.841
flat angles C4'-P-C4' energy: -63.928
flat angles P-C4'-P energy: -33.050
tors. eta vs tors. theta energy: -68.267
Dist. restrs. and SS energy: 3.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 142
Temperature: 1.288889
Total energy: -874.695884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.695884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.364536 (E_RNA)
where:
Base-Base interactions energy: -624.550
where: short stacking energy: -238.875
Base-Backbone interact. energy: -1.299
local terms energy: -258.515794
where:
bonds (distance) C4'-P energy: -42.006
bonds (distance) P-C4' energy: -53.212
flat angles C4'-P-C4' energy: -55.391
flat angles P-C4'-P energy: -40.622
tors. eta vs tors. theta energy: -67.284
Dist. restrs. and SS energy: 9.669 (S_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: 142
Temperature: 1.350000
Total energy: -804.808413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.808413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.396260 (E_RNA)
where:
Base-Base interactions energy: -599.352
where: short stacking energy: -233.892
Base-Backbone interact. energy: -1.898
local terms energy: -214.146037
where:
bonds (distance) C4'-P energy: -32.491
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -49.141
flat angles P-C4'-P energy: -42.934
tors. eta vs tors. theta energy: -60.028
Dist. restrs. and SS energy: 10.588 (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: 9
=====================================
Write number: 143
Temperature: 0.800000
Total energy: -1145.402801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.402801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.828153 (E_RNA)
where:
Base-Base interactions energy: -832.346
where: short stacking energy: -308.210
Base-Backbone interact. energy: -0.703
local terms energy: -316.778975
where:
bonds (distance) C4'-P energy: -60.435
bonds (distance) P-C4' energy: -62.815
flat angles C4'-P-C4' energy: -64.603
flat angles P-C4'-P energy: -50.751
tors. eta vs tors. theta energy: -78.175
Dist. restrs. and SS energy: 4.425 (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: 3
=====================================
Write number: 143
Temperature: 0.861111
Total energy: -1095.772445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.772445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.316110 (E_RNA)
where:
Base-Base interactions energy: -794.081
where: short stacking energy: -292.101
Base-Backbone interact. energy: 1.203
local terms energy: -305.438883
where:
bonds (distance) C4'-P energy: -59.952
bonds (distance) P-C4' energy: -57.852
flat angles C4'-P-C4' energy: -66.986
flat angles P-C4'-P energy: -43.076
tors. eta vs tors. theta energy: -77.573
Dist. restrs. and SS energy: 2.544 (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: 5
=====================================
Write number: 143
Temperature: 0.922222
Total energy: -1113.017095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.017095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.373381 (E_RNA)
where:
Base-Base interactions energy: -789.962
where: short stacking energy: -302.821
Base-Backbone interact. energy: -0.853
local terms energy: -322.558614
where:
bonds (distance) C4'-P energy: -64.561
bonds (distance) P-C4' energy: -56.457
flat angles C4'-P-C4' energy: -71.181
flat angles P-C4'-P energy: -45.431
tors. eta vs tors. theta energy: -84.928
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: 1
=====================================
Write number: 143
Temperature: 0.983333
Total energy: -1035.848995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.848995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.301173 (E_RNA)
where:
Base-Base interactions energy: -746.063
where: short stacking energy: -278.086
Base-Backbone interact. energy: -3.747
local terms energy: -287.490984
where:
bonds (distance) C4'-P energy: -60.494
bonds (distance) P-C4' energy: -56.954
flat angles C4'-P-C4' energy: -60.655
flat angles P-C4'-P energy: -36.937
tors. eta vs tors. theta energy: -72.451
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 143
Temperature: 1.044444
Total energy: -1009.613197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.613197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.332882 (E_RNA)
where:
Base-Base interactions energy: -723.152
where: short stacking energy: -274.900
Base-Backbone interact. energy: -0.820
local terms energy: -287.360330
where:
bonds (distance) C4'-P energy: -51.637
bonds (distance) P-C4' energy: -52.720
flat angles C4'-P-C4' energy: -66.880
flat angles P-C4'-P energy: -37.337
tors. eta vs tors. theta energy: -78.786
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: 6, replica: 2
=====================================
Write number: 143
Temperature: 1.105556
Total energy: -988.152262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.152262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.962175 (E_RNA)
where:
Base-Base interactions energy: -709.705
where: short stacking energy: -275.636
Base-Backbone interact. energy: -0.999
local terms energy: -278.258144
where:
bonds (distance) C4'-P energy: -48.299
bonds (distance) P-C4' energy: -60.467
flat angles C4'-P-C4' energy: -61.427
flat angles P-C4'-P energy: -34.579
tors. eta vs tors. theta energy: -73.486
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: 7, replica: 10
=====================================
Write number: 143
Temperature: 1.166667
Total energy: -958.378731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.378731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.659475 (E_RNA)
where:
Base-Base interactions energy: -700.011
where: short stacking energy: -262.252
Base-Backbone interact. energy: -3.093
local terms energy: -259.554709
where:
bonds (distance) C4'-P energy: -55.100
bonds (distance) P-C4' energy: -43.341
flat angles C4'-P-C4' energy: -62.540
flat angles P-C4'-P energy: -36.070
tors. eta vs tors. theta energy: -62.504
Dist. restrs. and SS energy: 4.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 143
Temperature: 1.227778
Total energy: -906.855472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.855472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.943988 (E_RNA)
where:
Base-Base interactions energy: -652.982
where: short stacking energy: -257.931
Base-Backbone interact. energy: -2.162
local terms energy: -257.799819
where:
bonds (distance) C4'-P energy: -51.392
bonds (distance) P-C4' energy: -55.980
flat angles C4'-P-C4' energy: -42.450
flat angles P-C4'-P energy: -38.370
tors. eta vs tors. theta energy: -69.608
Dist. restrs. and SS energy: 6.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 143
Temperature: 1.288889
Total energy: -892.379457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.379457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.479341 (E_RNA)
where:
Base-Base interactions energy: -646.128
where: short stacking energy: -244.323
Base-Backbone interact. energy: 3.660
local terms energy: -255.011579
where:
bonds (distance) C4'-P energy: -61.460
bonds (distance) P-C4' energy: -49.396
flat angles C4'-P-C4' energy: -47.729
flat angles P-C4'-P energy: -31.290
tors. eta vs tors. theta energy: -65.137
Dist. restrs. and SS energy: 5.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -878.610429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.610429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.919268 (E_RNA)
where:
Base-Base interactions energy: -631.740
where: short stacking energy: -239.055
Base-Backbone interact. energy: 2.238
local terms energy: -257.418174
where:
bonds (distance) C4'-P energy: -45.897
bonds (distance) P-C4' energy: -52.838
flat angles C4'-P-C4' energy: -49.269
flat angles P-C4'-P energy: -46.261
tors. eta vs tors. theta energy: -63.152
Dist. restrs. and SS energy: 8.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 144
Temperature: 0.800000
Total energy: -1152.125108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.125108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.393083 (E_RNA)
where:
Base-Base interactions energy: -840.926
where: short stacking energy: -309.341
Base-Backbone interact. energy: -1.856
local terms energy: -312.610906
where:
bonds (distance) C4'-P energy: -61.825
bonds (distance) P-C4' energy: -66.289
flat angles C4'-P-C4' energy: -64.276
flat angles P-C4'-P energy: -41.711
tors. eta vs tors. theta energy: -78.509
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: 2, replica: 3
=====================================
Write number: 144
Temperature: 0.861111
Total energy: -1098.431525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.431525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.822517 (E_RNA)
where:
Base-Base interactions energy: -789.915
where: short stacking energy: -306.704
Base-Backbone interact. energy: 1.354
local terms energy: -313.261174
where:
bonds (distance) C4'-P energy: -63.862
bonds (distance) P-C4' energy: -50.551
flat angles C4'-P-C4' energy: -68.193
flat angles P-C4'-P energy: -49.302
tors. eta vs tors. theta energy: -81.353
Dist. restrs. and SS energy: 3.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 144
Temperature: 0.922222
Total energy: -1113.204670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.204670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.892689 (E_RNA)
where:
Base-Base interactions energy: -794.639
where: short stacking energy: -305.689
Base-Backbone interact. energy: -2.029
local terms energy: -317.224531
where:
bonds (distance) C4'-P energy: -56.461
bonds (distance) P-C4' energy: -63.103
flat angles C4'-P-C4' energy: -71.510
flat angles P-C4'-P energy: -41.607
tors. eta vs tors. theta energy: -84.543
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: 4, replica: 1
=====================================
Write number: 144
Temperature: 0.983333
Total energy: -1049.325598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.325598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.550053 (E_RNA)
where:
Base-Base interactions energy: -747.547
where: short stacking energy: -280.528
Base-Backbone interact. energy: -2.604
local terms energy: -301.399738
where:
bonds (distance) C4'-P energy: -54.393
bonds (distance) P-C4' energy: -57.125
flat angles C4'-P-C4' energy: -66.838
flat angles P-C4'-P energy: -43.621
tors. eta vs tors. theta energy: -79.423
Dist. restrs. and SS energy: 2.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 144
Temperature: 1.044444
Total energy: -1032.063091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.063091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.736901 (E_RNA)
where:
Base-Base interactions energy: -738.755
where: short stacking energy: -281.745
Base-Backbone interact. energy: 3.851
local terms energy: -298.832695
where:
bonds (distance) C4'-P energy: -52.178
bonds (distance) P-C4' energy: -60.846
flat angles C4'-P-C4' energy: -61.460
flat angles P-C4'-P energy: -45.505
tors. eta vs tors. theta energy: -78.843
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: 6, replica: 6
=====================================
Write number: 144
Temperature: 1.105556
Total energy: -986.666898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.666898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.202934 (E_RNA)
where:
Base-Base interactions energy: -708.502
where: short stacking energy: -277.439
Base-Backbone interact. energy: -0.629
local terms energy: -279.072086
where:
bonds (distance) C4'-P energy: -52.182
bonds (distance) P-C4' energy: -59.965
flat angles C4'-P-C4' energy: -60.144
flat angles P-C4'-P energy: -32.766
tors. eta vs tors. theta energy: -74.015
Dist. restrs. and SS energy: 1.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 144
Temperature: 1.166667
Total energy: -942.554802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.554802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.770872 (E_RNA)
where:
Base-Base interactions energy: -679.935
where: short stacking energy: -266.353
Base-Backbone interact. energy: -0.326
local terms energy: -265.510389
where:
bonds (distance) C4'-P energy: -53.768
bonds (distance) P-C4' energy: -54.962
flat angles C4'-P-C4' energy: -55.255
flat angles P-C4'-P energy: -35.959
tors. eta vs tors. theta energy: -65.567
Dist. restrs. and SS energy: 3.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 144
Temperature: 1.227778
Total energy: -894.750887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.750887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.744481 (E_RNA)
where:
Base-Base interactions energy: -647.063
where: short stacking energy: -250.120
Base-Backbone interact. energy: -2.320
local terms energy: -249.361376
where:
bonds (distance) C4'-P energy: -44.259
bonds (distance) P-C4' energy: -36.597
flat angles C4'-P-C4' energy: -64.368
flat angles P-C4'-P energy: -36.038
tors. eta vs tors. theta energy: -68.099
Dist. restrs. and SS energy: 3.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 144
Temperature: 1.288889
Total energy: -880.173061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.173061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.152321 (E_RNA)
where:
Base-Base interactions energy: -633.866
where: short stacking energy: -236.752
Base-Backbone interact. energy: 1.722
local terms energy: -250.008962
where:
bonds (distance) C4'-P energy: -33.190
bonds (distance) P-C4' energy: -49.495
flat angles C4'-P-C4' energy: -55.856
flat angles P-C4'-P energy: -34.476
tors. eta vs tors. theta energy: -76.992
Dist. restrs. and SS energy: 1.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -821.669906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.669906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.514621 (E_RNA)
where:
Base-Base interactions energy: -586.071
where: short stacking energy: -216.932
Base-Backbone interact. energy: 4.485
local terms energy: -248.928742
where:
bonds (distance) C4'-P energy: -42.680
bonds (distance) P-C4' energy: -55.740
flat angles C4'-P-C4' energy: -55.053
flat angles P-C4'-P energy: -28.005
tors. eta vs tors. theta energy: -67.450
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: 1, replica: 9
=====================================
Write number: 145
Temperature: 0.800000
Total energy: -1150.176457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.176457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.134056 (E_RNA)
where:
Base-Base interactions energy: -836.240
where: short stacking energy: -306.178
Base-Backbone interact. energy: -4.319
local terms energy: -313.574774
where:
bonds (distance) C4'-P energy: -61.227
bonds (distance) P-C4' energy: -60.728
flat angles C4'-P-C4' energy: -66.047
flat angles P-C4'-P energy: -42.510
tors. eta vs tors. theta energy: -83.063
Dist. restrs. and SS energy: 3.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 145
Temperature: 0.861111
Total energy: -1131.819259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.819259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.435176 (E_RNA)
where:
Base-Base interactions energy: -816.551
where: short stacking energy: -309.255
Base-Backbone interact. energy: 0.629
local terms energy: -316.513048
where:
bonds (distance) C4'-P energy: -57.470
bonds (distance) P-C4' energy: -62.331
flat angles C4'-P-C4' energy: -67.985
flat angles P-C4'-P energy: -42.027
tors. eta vs tors. theta energy: -86.701
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: 3, replica: 3
=====================================
Write number: 145
Temperature: 0.922222
Total energy: -1049.779859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.779859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.771234 (E_RNA)
where:
Base-Base interactions energy: -746.560
where: short stacking energy: -293.337
Base-Backbone interact. energy: -2.177
local terms energy: -304.033705
where:
bonds (distance) C4'-P energy: -55.058
bonds (distance) P-C4' energy: -66.113
flat angles C4'-P-C4' energy: -69.333
flat angles P-C4'-P energy: -40.158
tors. eta vs tors. theta energy: -73.372
Dist. restrs. and SS energy: 2.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 145
Temperature: 0.983333
Total energy: -1065.248327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.248327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.976696 (E_RNA)
where:
Base-Base interactions energy: -774.580
where: short stacking energy: -296.700
Base-Backbone interact. energy: -0.557
local terms energy: -297.839753
where:
bonds (distance) C4'-P energy: -52.122
bonds (distance) P-C4' energy: -57.610
flat angles C4'-P-C4' energy: -60.846
flat angles P-C4'-P energy: -43.535
tors. eta vs tors. theta energy: -83.726
Dist. restrs. and SS energy: 7.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 145
Temperature: 1.044444
Total energy: -1026.609556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.609556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.781731 (E_RNA)
where:
Base-Base interactions energy: -748.670
where: short stacking energy: -289.805
Base-Backbone interact. energy: 1.656
local terms energy: -284.767830
where:
bonds (distance) C4'-P energy: -43.718
bonds (distance) P-C4' energy: -59.859
flat angles C4'-P-C4' energy: -62.013
flat angles P-C4'-P energy: -33.769
tors. eta vs tors. theta energy: -85.409
Dist. restrs. and SS energy: 5.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 145
Temperature: 1.105556
Total energy: -1002.643486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.643486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.520727 (E_RNA)
where:
Base-Base interactions energy: -716.850
where: short stacking energy: -272.686
Base-Backbone interact. energy: -1.548
local terms energy: -291.123157
where:
bonds (distance) C4'-P energy: -58.326
bonds (distance) P-C4' energy: -58.860
flat angles C4'-P-C4' energy: -59.499
flat angles P-C4'-P energy: -41.688
tors. eta vs tors. theta energy: -72.749
Dist. restrs. and SS energy: 6.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 145
Temperature: 1.166667
Total energy: -953.726060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.726060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.079363 (E_RNA)
where:
Base-Base interactions energy: -672.033
where: short stacking energy: -256.988
Base-Backbone interact. energy: -1.308
local terms energy: -286.737529
where:
bonds (distance) C4'-P energy: -46.361
bonds (distance) P-C4' energy: -57.919
flat angles C4'-P-C4' energy: -67.775
flat angles P-C4'-P energy: -43.215
tors. eta vs tors. theta energy: -71.468
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: 8, replica: 4
=====================================
Write number: 145
Temperature: 1.227778
Total energy: -891.316857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.316857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.007996 (E_RNA)
where:
Base-Base interactions energy: -654.946
where: short stacking energy: -235.242
Base-Backbone interact. energy: -0.039
local terms energy: -243.022532
where:
bonds (distance) C4'-P energy: -45.012
bonds (distance) P-C4' energy: -39.934
flat angles C4'-P-C4' energy: -56.181
flat angles P-C4'-P energy: -35.580
tors. eta vs tors. theta energy: -66.316
Dist. restrs. and SS energy: 6.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 145
Temperature: 1.288889
Total energy: -884.941840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.941840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.698883 (E_RNA)
where:
Base-Base interactions energy: -643.389
where: short stacking energy: -259.431
Base-Backbone interact. energy: -1.878
local terms energy: -245.432030
where:
bonds (distance) C4'-P energy: -35.448
bonds (distance) P-C4' energy: -52.113
flat angles C4'-P-C4' energy: -55.161
flat angles P-C4'-P energy: -37.239
tors. eta vs tors. theta energy: -65.471
Dist. restrs. and SS energy: 5.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -845.510835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.510835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.782669 (E_RNA)
where:
Base-Base interactions energy: -623.617
where: short stacking energy: -236.958
Base-Backbone interact. energy: 1.183
local terms energy: -233.348656
where:
bonds (distance) C4'-P energy: -34.598
bonds (distance) P-C4' energy: -45.907
flat angles C4'-P-C4' energy: -58.275
flat angles P-C4'-P energy: -27.511
tors. eta vs tors. theta energy: -67.057
Dist. restrs. and SS energy: 10.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 146
Temperature: 0.800000
Total energy: -1153.656394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.656394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.191135 (E_RNA)
where:
Base-Base interactions energy: -827.577
where: short stacking energy: -320.606
Base-Backbone interact. energy: -0.950
local terms energy: -325.663455
where:
bonds (distance) C4'-P energy: -54.758
bonds (distance) P-C4' energy: -66.135
flat angles C4'-P-C4' energy: -69.241
flat angles P-C4'-P energy: -45.740
tors. eta vs tors. theta energy: -89.788
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 146
Temperature: 0.861111
Total energy: -1139.830033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.830033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.242627 (E_RNA)
where:
Base-Base interactions energy: -821.064
where: short stacking energy: -302.054
Base-Backbone interact. energy: 1.139
local terms energy: -321.317655
where:
bonds (distance) C4'-P energy: -61.357
bonds (distance) P-C4' energy: -64.444
flat angles C4'-P-C4' energy: -68.371
flat angles P-C4'-P energy: -47.049
tors. eta vs tors. theta energy: -80.096
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: 3, replica: 3
=====================================
Write number: 146
Temperature: 0.922222
Total energy: -1087.660377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.660377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.939248 (E_RNA)
where:
Base-Base interactions energy: -761.587
where: short stacking energy: -287.223
Base-Backbone interact. energy: -1.890
local terms energy: -325.461625
where:
bonds (distance) C4'-P energy: -66.661
bonds (distance) P-C4' energy: -55.855
flat angles C4'-P-C4' energy: -71.936
flat angles P-C4'-P energy: -42.528
tors. eta vs tors. theta energy: -88.481
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 146
Temperature: 0.983333
Total energy: -1074.341723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.341723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.730131 (E_RNA)
where:
Base-Base interactions energy: -776.635
where: short stacking energy: -301.403
Base-Backbone interact. energy: 0.687
local terms energy: -304.781435
where:
bonds (distance) C4'-P energy: -53.324
bonds (distance) P-C4' energy: -54.614
flat angles C4'-P-C4' energy: -71.561
flat angles P-C4'-P energy: -46.673
tors. eta vs tors. theta energy: -78.610
Dist. restrs. and SS energy: 6.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 146
Temperature: 1.044444
Total energy: -1027.030528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.030528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.312964 (E_RNA)
where:
Base-Base interactions energy: -713.262
where: short stacking energy: -278.832
Base-Backbone interact. energy: -4.194
local terms energy: -316.857084
where:
bonds (distance) C4'-P energy: -71.280
bonds (distance) P-C4' energy: -58.720
flat angles C4'-P-C4' energy: -65.317
flat angles P-C4'-P energy: -40.177
tors. eta vs tors. theta energy: -81.364
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: 6, replica: 2
=====================================
Write number: 146
Temperature: 1.105556
Total energy: -990.924833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.924833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.607228 (E_RNA)
where:
Base-Base interactions energy: -708.521
where: short stacking energy: -265.375
Base-Backbone interact. energy: -0.752
local terms energy: -283.334205
where:
bonds (distance) C4'-P energy: -54.243
bonds (distance) P-C4' energy: -56.759
flat angles C4'-P-C4' energy: -61.822
flat angles P-C4'-P energy: -38.903
tors. eta vs tors. theta energy: -71.606
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 146
Temperature: 1.166667
Total energy: -950.658586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.658586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.983797 (E_RNA)
where:
Base-Base interactions energy: -693.095
where: short stacking energy: -260.823
Base-Backbone interact. energy: -1.224
local terms energy: -261.664815
where:
bonds (distance) C4'-P energy: -43.034
bonds (distance) P-C4' energy: -51.428
flat angles C4'-P-C4' energy: -66.784
flat angles P-C4'-P energy: -32.973
tors. eta vs tors. theta energy: -67.446
Dist. restrs. and SS energy: 5.325 (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: 4
=====================================
Write number: 146
Temperature: 1.227778
Total energy: -890.175788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.175788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.692016 (E_RNA)
where:
Base-Base interactions energy: -650.912
where: short stacking energy: -257.941
Base-Backbone interact. energy: -2.256
local terms energy: -252.524900
where:
bonds (distance) C4'-P energy: -46.718
bonds (distance) P-C4' energy: -42.748
flat angles C4'-P-C4' energy: -57.267
flat angles P-C4'-P energy: -37.813
tors. eta vs tors. theta energy: -67.979
Dist. restrs. and SS energy: 15.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 146
Temperature: 1.288889
Total energy: -872.336522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.336522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.640992 (E_RNA)
where:
Base-Base interactions energy: -637.825
where: short stacking energy: -250.335
Base-Backbone interact. energy: 3.816
local terms energy: -244.631630
where:
bonds (distance) C4'-P energy: -46.132
bonds (distance) P-C4' energy: -44.764
flat angles C4'-P-C4' energy: -48.970
flat angles P-C4'-P energy: -33.745
tors. eta vs tors. theta energy: -71.020
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: 10, replica: 8
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -825.275965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.275965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.148231 (E_RNA)
where:
Base-Base interactions energy: -596.259
where: short stacking energy: -224.880
Base-Backbone interact. energy: 0.602
local terms energy: -236.490857
where:
bonds (distance) C4'-P energy: -50.330
bonds (distance) P-C4' energy: -47.971
flat angles C4'-P-C4' energy: -43.168
flat angles P-C4'-P energy: -32.597
tors. eta vs tors. theta energy: -62.425
Dist. restrs. and SS energy: 6.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 147
Temperature: 0.800000
Total energy: -1161.359042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.359042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.668325 (E_RNA)
where:
Base-Base interactions energy: -835.896
where: short stacking energy: -317.030
Base-Backbone interact. energy: -2.993
local terms energy: -322.779562
where:
bonds (distance) C4'-P energy: -64.601
bonds (distance) P-C4' energy: -65.896
flat angles C4'-P-C4' energy: -64.672
flat angles P-C4'-P energy: -38.104
tors. eta vs tors. theta energy: -89.507
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: 9
=====================================
Write number: 147
Temperature: 0.861111
Total energy: -1125.862080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.862080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.064774 (E_RNA)
where:
Base-Base interactions energy: -819.590
where: short stacking energy: -305.426
Base-Backbone interact. energy: -1.386
local terms energy: -307.088738
where:
bonds (distance) C4'-P energy: -53.724
bonds (distance) P-C4' energy: -62.659
flat angles C4'-P-C4' energy: -59.228
flat angles P-C4'-P energy: -46.256
tors. eta vs tors. theta energy: -85.222
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 147
Temperature: 0.922222
Total energy: -1087.773661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.773661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.774255 (E_RNA)
where:
Base-Base interactions energy: -792.490
where: short stacking energy: -304.975
Base-Backbone interact. energy: -2.902
local terms energy: -293.382256
where:
bonds (distance) C4'-P energy: -56.562
bonds (distance) P-C4' energy: -50.646
flat angles C4'-P-C4' energy: -60.979
flat angles P-C4'-P energy: -38.125
tors. eta vs tors. theta energy: -87.070
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: 4, replica: 6
=====================================
Write number: 147
Temperature: 0.983333
Total energy: -1046.377838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.377838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.111788 (E_RNA)
where:
Base-Base interactions energy: -748.754
where: short stacking energy: -288.498
Base-Backbone interact. energy: -1.522
local terms energy: -300.835735
where:
bonds (distance) C4'-P energy: -52.658
bonds (distance) P-C4' energy: -59.078
flat angles C4'-P-C4' energy: -67.968
flat angles P-C4'-P energy: -39.740
tors. eta vs tors. theta energy: -81.392
Dist. restrs. and SS energy: 4.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 147
Temperature: 1.044444
Total energy: -1023.522315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.522315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.855578 (E_RNA)
where:
Base-Base interactions energy: -729.563
where: short stacking energy: -273.001
Base-Backbone interact. energy: -1.137
local terms energy: -299.156143
where:
bonds (distance) C4'-P energy: -63.380
bonds (distance) P-C4' energy: -48.188
flat angles C4'-P-C4' energy: -57.122
flat angles P-C4'-P energy: -46.224
tors. eta vs tors. theta energy: -84.243
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: 6, replica: 2
=====================================
Write number: 147
Temperature: 1.105556
Total energy: -991.391087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.391087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.423958 (E_RNA)
where:
Base-Base interactions energy: -710.214
where: short stacking energy: -271.148
Base-Backbone interact. energy: -2.349
local terms energy: -280.860313
where:
bonds (distance) C4'-P energy: -47.957
bonds (distance) P-C4' energy: -55.616
flat angles C4'-P-C4' energy: -64.676
flat angles P-C4'-P energy: -41.813
tors. eta vs tors. theta energy: -70.799
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 147
Temperature: 1.166667
Total energy: -936.294293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.294293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.131159 (E_RNA)
where:
Base-Base interactions energy: -667.931
where: short stacking energy: -252.281
Base-Backbone interact. energy: 0.696
local terms energy: -276.896136
where:
bonds (distance) C4'-P energy: -43.991
bonds (distance) P-C4' energy: -57.747
flat angles C4'-P-C4' energy: -68.703
flat angles P-C4'-P energy: -38.181
tors. eta vs tors. theta energy: -68.273
Dist. restrs. and SS energy: 7.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 147
Temperature: 1.227778
Total energy: -922.943372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.943372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.457182 (E_RNA)
where:
Base-Base interactions energy: -669.147
where: short stacking energy: -264.811
Base-Backbone interact. energy: 2.457
local terms energy: -261.766394
where:
bonds (distance) C4'-P energy: -52.312
bonds (distance) P-C4' energy: -50.754
flat angles C4'-P-C4' energy: -51.710
flat angles P-C4'-P energy: -38.502
tors. eta vs tors. theta energy: -68.488
Dist. restrs. and SS energy: 5.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 147
Temperature: 1.288889
Total energy: -843.598258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.598258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.388170 (E_RNA)
where:
Base-Base interactions energy: -611.116
where: short stacking energy: -245.444
Base-Backbone interact. energy: 1.536
local terms energy: -242.808578
where:
bonds (distance) C4'-P energy: -52.302
bonds (distance) P-C4' energy: -49.825
flat angles C4'-P-C4' energy: -50.046
flat angles P-C4'-P energy: -39.564
tors. eta vs tors. theta energy: -51.071
Dist. restrs. and SS energy: 8.790 (S_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: 147
Temperature: 1.350000
Total energy: -821.834958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.834958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.495152 (E_RNA)
where:
Base-Base interactions energy: -597.631
where: short stacking energy: -219.970
Base-Backbone interact. energy: 4.129
local terms energy: -233.993416
where:
bonds (distance) C4'-P energy: -38.178
bonds (distance) P-C4' energy: -55.494
flat angles C4'-P-C4' energy: -48.449
flat angles P-C4'-P energy: -33.994
tors. eta vs tors. theta energy: -57.878
Dist. restrs. and SS energy: 5.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 148
Temperature: 0.800000
Total energy: -1145.059881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.059881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.569350 (E_RNA)
where:
Base-Base interactions energy: -830.967
where: short stacking energy: -306.357
Base-Backbone interact. energy: -1.503
local terms energy: -314.099440
where:
bonds (distance) C4'-P energy: -60.122
bonds (distance) P-C4' energy: -63.804
flat angles C4'-P-C4' energy: -62.807
flat angles P-C4'-P energy: -41.202
tors. eta vs tors. theta energy: -86.165
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: 2, replica: 5
=====================================
Write number: 148
Temperature: 0.861111
Total energy: -1132.407739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.407739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.845612 (E_RNA)
where:
Base-Base interactions energy: -815.181
where: short stacking energy: -312.559
Base-Backbone interact. energy: 1.013
local terms energy: -318.677469
where:
bonds (distance) C4'-P energy: -54.642
bonds (distance) P-C4' energy: -61.317
flat angles C4'-P-C4' energy: -64.998
flat angles P-C4'-P energy: -46.566
tors. eta vs tors. theta energy: -91.154
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 148
Temperature: 0.922222
Total energy: -1070.132367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.132367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.530368 (E_RNA)
where:
Base-Base interactions energy: -762.030
where: short stacking energy: -296.393
Base-Backbone interact. energy: 0.506
local terms energy: -311.006931
where:
bonds (distance) C4'-P energy: -57.120
bonds (distance) P-C4' energy: -63.649
flat angles C4'-P-C4' energy: -70.887
flat angles P-C4'-P energy: -38.851
tors. eta vs tors. theta energy: -80.501
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: 4, replica: 3
=====================================
Write number: 148
Temperature: 0.983333
Total energy: -1067.316622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.316622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.184468 (E_RNA)
where:
Base-Base interactions energy: -786.614
where: short stacking energy: -297.319
Base-Backbone interact. energy: -1.505
local terms energy: -287.065232
where:
bonds (distance) C4'-P energy: -51.088
bonds (distance) P-C4' energy: -57.604
flat angles C4'-P-C4' energy: -59.792
flat angles P-C4'-P energy: -36.397
tors. eta vs tors. theta energy: -82.184
Dist. restrs. and SS energy: 7.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 148
Temperature: 1.044444
Total energy: -1012.504952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.504952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.364958 (E_RNA)
where:
Base-Base interactions energy: -719.471
where: short stacking energy: -269.381
Base-Backbone interact. energy: -1.065
local terms energy: -293.828458
where:
bonds (distance) C4'-P energy: -52.459
bonds (distance) P-C4' energy: -63.574
flat angles C4'-P-C4' energy: -58.331
flat angles P-C4'-P energy: -42.649
tors. eta vs tors. theta energy: -76.815
Dist. restrs. and SS energy: 1.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 148
Temperature: 1.105556
Total energy: -985.218717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.218717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.457944 (E_RNA)
where:
Base-Base interactions energy: -712.674
where: short stacking energy: -276.209
Base-Backbone interact. energy: 2.999
local terms energy: -284.782901
where:
bonds (distance) C4'-P energy: -49.608
bonds (distance) P-C4' energy: -56.262
flat angles C4'-P-C4' energy: -63.039
flat angles P-C4'-P energy: -42.637
tors. eta vs tors. theta energy: -73.237
Dist. restrs. and SS energy: 9.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 148
Temperature: 1.166667
Total energy: -948.299824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.299824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.974989 (E_RNA)
where:
Base-Base interactions energy: -695.948
where: short stacking energy: -268.896
Base-Backbone interact. energy: 0.310
local terms energy: -258.336305
where:
bonds (distance) C4'-P energy: -54.521
bonds (distance) P-C4' energy: -41.708
flat angles C4'-P-C4' energy: -56.930
flat angles P-C4'-P energy: -37.662
tors. eta vs tors. theta energy: -67.515
Dist. restrs. and SS energy: 5.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 148
Temperature: 1.227778
Total energy: -918.510469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.510469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.359319 (E_RNA)
where:
Base-Base interactions energy: -663.546
where: short stacking energy: -251.119
Base-Backbone interact. energy: -1.349
local terms energy: -256.464860
where:
bonds (distance) C4'-P energy: -43.540
bonds (distance) P-C4' energy: -61.330
flat angles C4'-P-C4' energy: -54.462
flat angles P-C4'-P energy: -28.935
tors. eta vs tors. theta energy: -68.197
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: 9, replica: 4
=====================================
Write number: 148
Temperature: 1.288889
Total energy: -849.304151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.304151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.398665 (E_RNA)
where:
Base-Base interactions energy: -626.652
where: short stacking energy: -228.193
Base-Backbone interact. energy: -0.240
local terms energy: -224.506981
where:
bonds (distance) C4'-P energy: -41.743
bonds (distance) P-C4' energy: -39.122
flat angles C4'-P-C4' energy: -55.041
flat angles P-C4'-P energy: -35.187
tors. eta vs tors. theta energy: -53.414
Dist. restrs. and SS energy: 2.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -819.986127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.986127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.504749 (E_RNA)
where:
Base-Base interactions energy: -602.690
where: short stacking energy: -240.103
Base-Backbone interact. energy: -0.245
local terms energy: -233.570213
where:
bonds (distance) C4'-P energy: -40.556
bonds (distance) P-C4' energy: -48.701
flat angles C4'-P-C4' energy: -49.200
flat angles P-C4'-P energy: -35.747
tors. eta vs tors. theta energy: -59.365
Dist. restrs. and SS energy: 16.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 149
Temperature: 0.800000
Total energy: -1165.706589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.706589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.083786 (E_RNA)
where:
Base-Base interactions energy: -849.166
where: short stacking energy: -310.918
Base-Backbone interact. energy: -2.164
local terms energy: -315.753254
where:
bonds (distance) C4'-P energy: -61.811
bonds (distance) P-C4' energy: -57.702
flat angles C4'-P-C4' energy: -66.137
flat angles P-C4'-P energy: -44.223
tors. eta vs tors. theta energy: -85.880
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 149
Temperature: 0.861111
Total energy: -1130.311787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.311787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.490904 (E_RNA)
where:
Base-Base interactions energy: -823.862
where: short stacking energy: -313.529
Base-Backbone interact. energy: -1.736
local terms energy: -304.892950
where:
bonds (distance) C4'-P energy: -59.411
bonds (distance) P-C4' energy: -59.530
flat angles C4'-P-C4' energy: -64.640
flat angles P-C4'-P energy: -39.138
tors. eta vs tors. theta energy: -82.175
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 149
Temperature: 0.922222
Total energy: -1050.185812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.185812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.193106 (E_RNA)
where:
Base-Base interactions energy: -744.619
where: short stacking energy: -287.919
Base-Backbone interact. energy: -0.050
local terms energy: -308.524309
where:
bonds (distance) C4'-P energy: -62.333
bonds (distance) P-C4' energy: -61.525
flat angles C4'-P-C4' energy: -62.387
flat angles P-C4'-P energy: -43.447
tors. eta vs tors. theta energy: -78.832
Dist. restrs. and SS energy: 3.007 (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: 2
=====================================
Write number: 149
Temperature: 0.983333
Total energy: -1026.089741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.089741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.238606 (E_RNA)
where:
Base-Base interactions energy: -738.741
where: short stacking energy: -280.689
Base-Backbone interact. energy: -1.779
local terms energy: -287.718727
where:
bonds (distance) C4'-P energy: -52.167
bonds (distance) P-C4' energy: -51.644
flat angles C4'-P-C4' energy: -64.479
flat angles P-C4'-P energy: -41.176
tors. eta vs tors. theta energy: -78.252
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: 5, replica: 3
=====================================
Write number: 149
Temperature: 1.044444
Total energy: -1044.473666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.473666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.072773 (E_RNA)
where:
Base-Base interactions energy: -755.544
where: short stacking energy: -280.723
Base-Backbone interact. energy: -2.312
local terms energy: -292.216569
where:
bonds (distance) C4'-P energy: -59.603
bonds (distance) P-C4' energy: -52.568
flat angles C4'-P-C4' energy: -62.480
flat angles P-C4'-P energy: -35.163
tors. eta vs tors. theta energy: -82.403
Dist. restrs. and SS energy: 5.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 149
Temperature: 1.105556
Total energy: -970.196864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.196864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.938045 (E_RNA)
where:
Base-Base interactions energy: -705.589
where: short stacking energy: -260.904
Base-Backbone interact. energy: -1.530
local terms energy: -265.819018
where:
bonds (distance) C4'-P energy: -48.207
bonds (distance) P-C4' energy: -52.180
flat angles C4'-P-C4' energy: -61.243
flat angles P-C4'-P energy: -39.398
tors. eta vs tors. theta energy: -64.791
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: 1
=====================================
Write number: 149
Temperature: 1.166667
Total energy: -973.519997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.519997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.790802 (E_RNA)
where:
Base-Base interactions energy: -720.195
where: short stacking energy: -274.804
Base-Backbone interact. energy: -0.400
local terms energy: -257.195169
where:
bonds (distance) C4'-P energy: -47.813
bonds (distance) P-C4' energy: -47.280
flat angles C4'-P-C4' energy: -61.290
flat angles P-C4'-P energy: -30.978
tors. eta vs tors. theta energy: -69.834
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: 8, replica: 7
=====================================
Write number: 149
Temperature: 1.227778
Total energy: -922.293168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.293168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.934735 (E_RNA)
where:
Base-Base interactions energy: -665.039
where: short stacking energy: -255.265
Base-Backbone interact. energy: 0.702
local terms energy: -259.597787
where:
bonds (distance) C4'-P energy: -42.154
bonds (distance) P-C4' energy: -52.494
flat angles C4'-P-C4' energy: -53.017
flat angles P-C4'-P energy: -40.041
tors. eta vs tors. theta energy: -71.892
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: 4
=====================================
Write number: 149
Temperature: 1.288889
Total energy: -836.587895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.587895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.978147 (E_RNA)
where:
Base-Base interactions energy: -602.290
where: short stacking energy: -214.196
Base-Backbone interact. energy: -2.088
local terms energy: -237.599969
where:
bonds (distance) C4'-P energy: -52.549
bonds (distance) P-C4' energy: -55.305
flat angles C4'-P-C4' energy: -44.331
flat angles P-C4'-P energy: -27.399
tors. eta vs tors. theta energy: -58.016
Dist. restrs. and SS energy: 5.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -796.095944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.095944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.834969 (E_RNA)
where:
Base-Base interactions energy: -600.109
where: short stacking energy: -222.640
Base-Backbone interact. energy: 2.451
local terms energy: -206.176304
where:
bonds (distance) C4'-P energy: -34.927
bonds (distance) P-C4' energy: -46.309
flat angles C4'-P-C4' energy: -50.662
flat angles P-C4'-P energy: -26.745
tors. eta vs tors. theta energy: -47.533
Dist. restrs. and SS energy: 7.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 150
Temperature: 0.800000
Total energy: -1177.709784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.709784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.382645 (E_RNA)
where:
Base-Base interactions energy: -848.972
where: short stacking energy: -317.618
Base-Backbone interact. energy: -2.188
local terms energy: -328.222513
where:
bonds (distance) C4'-P energy: -65.266
bonds (distance) P-C4' energy: -57.725
flat angles C4'-P-C4' energy: -72.728
flat angles P-C4'-P energy: -54.043
tors. eta vs tors. theta energy: -78.461
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: 2, replica: 5
=====================================
Write number: 150
Temperature: 0.861111
Total energy: -1129.558679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.558679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.694955 (E_RNA)
where:
Base-Base interactions energy: -811.226
where: short stacking energy: -308.826
Base-Backbone interact. energy: -1.526
local terms energy: -317.943826
where:
bonds (distance) C4'-P energy: -50.748
bonds (distance) P-C4' energy: -67.848
flat angles C4'-P-C4' energy: -66.301
flat angles P-C4'-P energy: -49.821
tors. eta vs tors. theta energy: -83.226
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 150
Temperature: 0.922222
Total energy: -1051.798453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.798453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.571548 (E_RNA)
where:
Base-Base interactions energy: -745.049
where: short stacking energy: -286.379
Base-Backbone interact. energy: -2.902
local terms energy: -308.620166
where:
bonds (distance) C4'-P energy: -49.686
bonds (distance) P-C4' energy: -63.865
flat angles C4'-P-C4' energy: -65.220
flat angles P-C4'-P energy: -49.954
tors. eta vs tors. theta energy: -79.895
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: 4, replica: 2
=====================================
Write number: 150
Temperature: 0.983333
Total energy: -1031.867061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.867061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.644506 (E_RNA)
where:
Base-Base interactions energy: -757.338
where: short stacking energy: -281.289
Base-Backbone interact. energy: -1.511
local terms energy: -275.795163
where:
bonds (distance) C4'-P energy: -61.967
bonds (distance) P-C4' energy: -46.767
flat angles C4'-P-C4' energy: -60.124
flat angles P-C4'-P energy: -33.051
tors. eta vs tors. theta energy: -73.887
Dist. restrs. and SS energy: 2.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 150
Temperature: 1.044444
Total energy: -1030.438812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.438812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.058805 (E_RNA)
where:
Base-Base interactions energy: -729.308
where: short stacking energy: -277.268
Base-Backbone interact. energy: -2.328
local terms energy: -305.422568
where:
bonds (distance) C4'-P energy: -62.343
bonds (distance) P-C4' energy: -54.302
flat angles C4'-P-C4' energy: -69.161
flat angles P-C4'-P energy: -42.639
tors. eta vs tors. theta energy: -76.978
Dist. restrs. and SS energy: 6.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 150
Temperature: 1.105556
Total energy: -974.545332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.545332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.445718 (E_RNA)
where:
Base-Base interactions energy: -696.094
where: short stacking energy: -259.863
Base-Backbone interact. energy: -2.773
local terms energy: -280.578306
where:
bonds (distance) C4'-P energy: -55.070
bonds (distance) P-C4' energy: -53.941
flat angles C4'-P-C4' energy: -59.684
flat angles P-C4'-P energy: -43.587
tors. eta vs tors. theta energy: -68.297
Dist. restrs. and SS energy: 4.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 150
Temperature: 1.166667
Total energy: -1003.008419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.008419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.305500 (E_RNA)
where:
Base-Base interactions energy: -733.575
where: short stacking energy: -280.421
Base-Backbone interact. energy: -2.484
local terms energy: -277.246616
where:
bonds (distance) C4'-P energy: -47.747
bonds (distance) P-C4' energy: -52.389
flat angles C4'-P-C4' energy: -56.914
flat angles P-C4'-P energy: -41.808
tors. eta vs tors. theta energy: -78.387
Dist. restrs. and SS energy: 10.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 150
Temperature: 1.227778
Total energy: -933.598709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.598709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.184350 (E_RNA)
where:
Base-Base interactions energy: -670.593
where: short stacking energy: -254.288
Base-Backbone interact. energy: -0.724
local terms energy: -264.867798
where:
bonds (distance) C4'-P energy: -32.087
bonds (distance) P-C4' energy: -53.489
flat angles C4'-P-C4' energy: -57.822
flat angles P-C4'-P energy: -50.939
tors. eta vs tors. theta energy: -70.531
Dist. restrs. and SS energy: 2.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 150
Temperature: 1.288889
Total energy: -844.757639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.757639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.889740 (E_RNA)
where:
Base-Base interactions energy: -606.306
where: short stacking energy: -223.872
Base-Backbone interact. energy: -1.668
local terms energy: -242.915009
where:
bonds (distance) C4'-P energy: -42.578
bonds (distance) P-C4' energy: -49.550
flat angles C4'-P-C4' energy: -48.175
flat angles P-C4'-P energy: -50.188
tors. eta vs tors. theta energy: -52.424
Dist. restrs. and SS energy: 6.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -807.013186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.013186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.951046 (E_RNA)
where:
Base-Base interactions energy: -577.857
where: short stacking energy: -215.905
Base-Backbone interact. energy: -1.691
local terms energy: -239.403541
where:
bonds (distance) C4'-P energy: -40.863
bonds (distance) P-C4' energy: -45.436
flat angles C4'-P-C4' energy: -53.081
flat angles P-C4'-P energy: -38.022
tors. eta vs tors. theta energy: -62.002
Dist. restrs. and SS energy: 11.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 151
Temperature: 0.800000
Total energy: -1175.652479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.652479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.798139 (E_RNA)
where:
Base-Base interactions energy: -857.499
where: short stacking energy: -310.684
Base-Backbone interact. energy: 0.343
local terms energy: -319.642222
where:
bonds (distance) C4'-P energy: -68.893
bonds (distance) P-C4' energy: -66.280
flat angles C4'-P-C4' energy: -64.846
flat angles P-C4'-P energy: -36.799
tors. eta vs tors. theta energy: -82.824
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 151
Temperature: 0.861111
Total energy: -1128.345777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.345777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.953564 (E_RNA)
where:
Base-Base interactions energy: -804.881
where: short stacking energy: -312.309
Base-Backbone interact. energy: 0.584
local terms energy: -324.656832
where:
bonds (distance) C4'-P energy: -60.326
bonds (distance) P-C4' energy: -62.701
flat angles C4'-P-C4' energy: -70.246
flat angles P-C4'-P energy: -44.108
tors. eta vs tors. theta energy: -87.277
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 151
Temperature: 0.922222
Total energy: -1051.560530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.560530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.606632 (E_RNA)
where:
Base-Base interactions energy: -742.733
where: short stacking energy: -290.400
Base-Backbone interact. energy: 1.845
local terms energy: -315.719123
where:
bonds (distance) C4'-P energy: -64.160
bonds (distance) P-C4' energy: -65.902
flat angles C4'-P-C4' energy: -67.767
flat angles P-C4'-P energy: -39.227
tors. eta vs tors. theta energy: -78.662
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: 4, replica: 3
=====================================
Write number: 151
Temperature: 0.983333
Total energy: -1055.915043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.915043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.316632 (E_RNA)
where:
Base-Base interactions energy: -762.625
where: short stacking energy: -297.408
Base-Backbone interact. energy: 4.083
local terms energy: -303.774355
where:
bonds (distance) C4'-P energy: -59.912
bonds (distance) P-C4' energy: -60.539
flat angles C4'-P-C4' energy: -52.772
flat angles P-C4'-P energy: -42.457
tors. eta vs tors. theta energy: -88.094
Dist. restrs. and SS energy: 6.402 (S_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: 1.044444
Total energy: -1025.639171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.639171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.061350 (E_RNA)
where:
Base-Base interactions energy: -751.903
where: short stacking energy: -287.424
Base-Backbone interact. energy: 1.034
local terms energy: -276.192329
where:
bonds (distance) C4'-P energy: -52.298
bonds (distance) P-C4' energy: -53.308
flat angles C4'-P-C4' energy: -55.238
flat angles P-C4'-P energy: -34.674
tors. eta vs tors. theta energy: -80.674
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: 6, replica: 1
=====================================
Write number: 151
Temperature: 1.105556
Total energy: -1018.089278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.089278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.977625 (E_RNA)
where:
Base-Base interactions energy: -738.289
where: short stacking energy: -280.564
Base-Backbone interact. energy: -0.336
local terms energy: -289.352195
where:
bonds (distance) C4'-P energy: -51.350
bonds (distance) P-C4' energy: -62.464
flat angles C4'-P-C4' energy: -61.797
flat angles P-C4'-P energy: -40.420
tors. eta vs tors. theta energy: -73.321
Dist. restrs. and SS energy: 9.888 (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: 10
=====================================
Write number: 151
Temperature: 1.166667
Total energy: -938.956846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.956846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.772776 (E_RNA)
where:
Base-Base interactions energy: -680.316
where: short stacking energy: -260.106
Base-Backbone interact. energy: 3.603
local terms energy: -267.059876
where:
bonds (distance) C4'-P energy: -51.173
bonds (distance) P-C4' energy: -50.582
flat angles C4'-P-C4' energy: -62.073
flat angles P-C4'-P energy: -37.243
tors. eta vs tors. theta energy: -65.990
Dist. restrs. and SS energy: 4.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 151
Temperature: 1.227778
Total energy: -920.075291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.075291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.416292 (E_RNA)
where:
Base-Base interactions energy: -671.919
where: short stacking energy: -255.086
Base-Backbone interact. energy: -0.305
local terms energy: -252.192261
where:
bonds (distance) C4'-P energy: -36.272
bonds (distance) P-C4' energy: -52.389
flat angles C4'-P-C4' energy: -61.106
flat angles P-C4'-P energy: -39.040
tors. eta vs tors. theta energy: -63.384
Dist. restrs. and SS energy: 4.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 151
Temperature: 1.288889
Total energy: -834.167082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.167082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.067733 (E_RNA)
where:
Base-Base interactions energy: -583.358
where: short stacking energy: -220.774
Base-Backbone interact. energy: -3.421
local terms energy: -251.288797
where:
bonds (distance) C4'-P energy: -52.584
bonds (distance) P-C4' energy: -46.180
flat angles C4'-P-C4' energy: -60.632
flat angles P-C4'-P energy: -31.060
tors. eta vs tors. theta energy: -60.833
Dist. restrs. and SS energy: 3.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -859.073956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.073956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.356393 (E_RNA)
where:
Base-Base interactions energy: -629.561
where: short stacking energy: -240.752
Base-Backbone interact. energy: 1.319
local terms energy: -236.114346
where:
bonds (distance) C4'-P energy: -51.735
bonds (distance) P-C4' energy: -47.731
flat angles C4'-P-C4' energy: -52.416
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -59.138
Dist. restrs. and SS energy: 5.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 152
Temperature: 0.800000
Total energy: -1165.833834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.833834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.855660 (E_RNA)
where:
Base-Base interactions energy: -855.696
where: short stacking energy: -304.763
Base-Backbone interact. energy: -1.126
local terms energy: -311.033926
where:
bonds (distance) C4'-P energy: -58.364
bonds (distance) P-C4' energy: -61.466
flat angles C4'-P-C4' energy: -65.434
flat angles P-C4'-P energy: -42.665
tors. eta vs tors. theta energy: -83.106
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 152
Temperature: 0.861111
Total energy: -1133.916903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.916903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.170362 (E_RNA)
where:
Base-Base interactions energy: -812.754
where: short stacking energy: -309.508
Base-Backbone interact. energy: -1.098
local terms energy: -320.317846
where:
bonds (distance) C4'-P energy: -65.319
bonds (distance) P-C4' energy: -47.504
flat angles C4'-P-C4' energy: -72.997
flat angles P-C4'-P energy: -45.055
tors. eta vs tors. theta energy: -89.443
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 152
Temperature: 0.922222
Total energy: -1072.100629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.100629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.643718 (E_RNA)
where:
Base-Base interactions energy: -764.023
where: short stacking energy: -291.472
Base-Backbone interact. energy: 1.309
local terms energy: -311.930335
where:
bonds (distance) C4'-P energy: -59.482
bonds (distance) P-C4' energy: -66.705
flat angles C4'-P-C4' energy: -62.362
flat angles P-C4'-P energy: -39.889
tors. eta vs tors. theta energy: -83.493
Dist. restrs. and SS energy: 2.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 152
Temperature: 0.983333
Total energy: -1052.599402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.599402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.827294 (E_RNA)
where:
Base-Base interactions energy: -759.008
where: short stacking energy: -302.759
Base-Backbone interact. energy: 0.231
local terms energy: -299.050581
where:
bonds (distance) C4'-P energy: -46.927
bonds (distance) P-C4' energy: -63.857
flat angles C4'-P-C4' energy: -67.987
flat angles P-C4'-P energy: -38.217
tors. eta vs tors. theta energy: -82.063
Dist. restrs. and SS energy: 5.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 152
Temperature: 1.044444
Total energy: -1015.716981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.716981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.500908 (E_RNA)
where:
Base-Base interactions energy: -747.241
where: short stacking energy: -290.231
Base-Backbone interact. energy: 1.044
local terms energy: -274.303464
where:
bonds (distance) C4'-P energy: -52.929
bonds (distance) P-C4' energy: -51.685
flat angles C4'-P-C4' energy: -61.590
flat angles P-C4'-P energy: -32.308
tors. eta vs tors. theta energy: -75.792
Dist. restrs. and SS energy: 4.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 152
Temperature: 1.105556
Total energy: -974.479238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.479238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.867712 (E_RNA)
where:
Base-Base interactions energy: -696.402
where: short stacking energy: -261.766
Base-Backbone interact. energy: -0.224
local terms energy: -279.242000
where:
bonds (distance) C4'-P energy: -46.120
bonds (distance) P-C4' energy: -57.483
flat angles C4'-P-C4' energy: -65.953
flat angles P-C4'-P energy: -33.271
tors. eta vs tors. theta energy: -76.415
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: 7, replica: 10
=====================================
Write number: 152
Temperature: 1.166667
Total energy: -943.276520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.276520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.588467 (E_RNA)
where:
Base-Base interactions energy: -676.128
where: short stacking energy: -252.159
Base-Backbone interact. energy: -2.550
local terms energy: -268.910478
where:
bonds (distance) C4'-P energy: -50.275
bonds (distance) P-C4' energy: -54.609
flat angles C4'-P-C4' energy: -56.818
flat angles P-C4'-P energy: -33.751
tors. eta vs tors. theta energy: -73.457
Dist. restrs. and SS energy: 4.312 (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: 7
=====================================
Write number: 152
Temperature: 1.227778
Total energy: -942.838247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.838247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.641679 (E_RNA)
where:
Base-Base interactions energy: -672.464
where: short stacking energy: -260.929
Base-Backbone interact. energy: 0.215
local terms energy: -273.392495
where:
bonds (distance) C4'-P energy: -52.016
bonds (distance) P-C4' energy: -56.651
flat angles C4'-P-C4' energy: -61.217
flat angles P-C4'-P energy: -34.636
tors. eta vs tors. theta energy: -68.872
Dist. restrs. and SS energy: 2.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 152
Temperature: 1.288889
Total energy: -893.059867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.059867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.468981 (E_RNA)
where:
Base-Base interactions energy: -659.020
where: short stacking energy: -252.247
Base-Backbone interact. energy: -0.060
local terms energy: -235.389711
where:
bonds (distance) C4'-P energy: -43.703
bonds (distance) P-C4' energy: -48.776
flat angles C4'-P-C4' energy: -48.487
flat angles P-C4'-P energy: -23.331
tors. eta vs tors. theta energy: -71.092
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: 10, replica: 8
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -820.980834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.980834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.533621 (E_RNA)
where:
Base-Base interactions energy: -618.876
where: short stacking energy: -232.873
Base-Backbone interact. energy: 1.620
local terms energy: -215.277707
where:
bonds (distance) C4'-P energy: -35.505
bonds (distance) P-C4' energy: -49.163
flat angles C4'-P-C4' energy: -48.022
flat angles P-C4'-P energy: -30.642
tors. eta vs tors. theta energy: -51.946
Dist. restrs. and SS energy: 11.553 (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: 9
=====================================
Write number: 153
Temperature: 0.800000
Total energy: -1152.886076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.886076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.586872 (E_RNA)
where:
Base-Base interactions energy: -836.443
where: short stacking energy: -295.660
Base-Backbone interact. energy: -3.318
local terms energy: -314.825528
where:
bonds (distance) C4'-P energy: -63.146
bonds (distance) P-C4' energy: -63.602
flat angles C4'-P-C4' energy: -60.422
flat angles P-C4'-P energy: -49.816
tors. eta vs tors. theta energy: -77.839
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 153
Temperature: 0.861111
Total energy: -1135.318026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.318026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.938137 (E_RNA)
where:
Base-Base interactions energy: -806.025
where: short stacking energy: -308.007
Base-Backbone interact. energy: -1.392
local terms energy: -328.521367
where:
bonds (distance) C4'-P energy: -60.415
bonds (distance) P-C4' energy: -63.744
flat angles C4'-P-C4' energy: -73.579
flat angles P-C4'-P energy: -44.155
tors. eta vs tors. theta energy: -86.628
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: 3, replica: 3
=====================================
Write number: 153
Temperature: 0.922222
Total energy: -1077.083552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.083552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.785417 (E_RNA)
where:
Base-Base interactions energy: -794.356
where: short stacking energy: -302.545
Base-Backbone interact. energy: -0.842
local terms energy: -285.587239
where:
bonds (distance) C4'-P energy: -51.874
bonds (distance) P-C4' energy: -50.581
flat angles C4'-P-C4' energy: -63.906
flat angles P-C4'-P energy: -41.747
tors. eta vs tors. theta energy: -77.479
Dist. restrs. and SS energy: 3.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 153
Temperature: 0.983333
Total energy: -1051.675849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.675849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.663678 (E_RNA)
where:
Base-Base interactions energy: -764.114
where: short stacking energy: -284.277
Base-Backbone interact. energy: -1.265
local terms energy: -287.284382
where:
bonds (distance) C4'-P energy: -42.486
bonds (distance) P-C4' energy: -58.615
flat angles C4'-P-C4' energy: -65.589
flat angles P-C4'-P energy: -41.569
tors. eta vs tors. theta energy: -79.026
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: 5, replica: 6
=====================================
Write number: 153
Temperature: 1.044444
Total energy: -1013.231583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.231583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.491507 (E_RNA)
where:
Base-Base interactions energy: -716.539
where: short stacking energy: -287.763
Base-Backbone interact. energy: -1.909
local terms energy: -300.043319
where:
bonds (distance) C4'-P energy: -56.261
bonds (distance) P-C4' energy: -68.529
flat angles C4'-P-C4' energy: -64.177
flat angles P-C4'-P energy: -31.296
tors. eta vs tors. theta energy: -79.781
Dist. restrs. and SS energy: 5.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 153
Temperature: 1.105556
Total energy: -973.906055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.906055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.506997 (E_RNA)
where:
Base-Base interactions energy: -698.936
where: short stacking energy: -268.860
Base-Backbone interact. energy: 1.879
local terms energy: -278.449596
where:
bonds (distance) C4'-P energy: -46.222
bonds (distance) P-C4' energy: -59.465
flat angles C4'-P-C4' energy: -60.226
flat angles P-C4'-P energy: -35.466
tors. eta vs tors. theta energy: -77.071
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: 7, replica: 10
=====================================
Write number: 153
Temperature: 1.166667
Total energy: -956.064303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.064303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.384436 (E_RNA)
where:
Base-Base interactions energy: -678.034
where: short stacking energy: -255.945
Base-Backbone interact. energy: -2.422
local terms energy: -276.929215
where:
bonds (distance) C4'-P energy: -49.936
bonds (distance) P-C4' energy: -51.782
flat angles C4'-P-C4' energy: -65.855
flat angles P-C4'-P energy: -40.252
tors. eta vs tors. theta energy: -69.104
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: 7
=====================================
Write number: 153
Temperature: 1.227778
Total energy: -929.915157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.915157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.744499 (E_RNA)
where:
Base-Base interactions energy: -680.483
where: short stacking energy: -262.778
Base-Backbone interact. energy: -1.571
local terms energy: -249.690230
where:
bonds (distance) C4'-P energy: -48.433
bonds (distance) P-C4' energy: -38.043
flat angles C4'-P-C4' energy: -55.702
flat angles P-C4'-P energy: -40.995
tors. eta vs tors. theta energy: -66.518
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 153
Temperature: 1.288889
Total energy: -882.307353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.307353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.964426 (E_RNA)
where:
Base-Base interactions energy: -652.562
where: short stacking energy: -242.888
Base-Backbone interact. energy: -1.226
local terms energy: -232.176786
where:
bonds (distance) C4'-P energy: -38.181
bonds (distance) P-C4' energy: -49.162
flat angles C4'-P-C4' energy: -45.767
flat angles P-C4'-P energy: -30.696
tors. eta vs tors. theta energy: -68.370
Dist. restrs. and SS energy: 3.657 (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: 153
Temperature: 1.350000
Total energy: -820.649450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.649450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.749665 (E_RNA)
where:
Base-Base interactions energy: -586.017
where: short stacking energy: -227.354
Base-Backbone interact. energy: 6.001
local terms energy: -249.733666
where:
bonds (distance) C4'-P energy: -53.508
bonds (distance) P-C4' energy: -47.763
flat angles C4'-P-C4' energy: -61.030
flat angles P-C4'-P energy: -29.609
tors. eta vs tors. theta energy: -57.824
Dist. restrs. and SS energy: 9.100 (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: 9
=====================================
Write number: 154
Temperature: 0.800000
Total energy: -1135.272251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.272251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.893232 (E_RNA)
where:
Base-Base interactions energy: -828.009
where: short stacking energy: -305.493
Base-Backbone interact. energy: -2.391
local terms energy: -306.493225
where:
bonds (distance) C4'-P energy: -59.828
bonds (distance) P-C4' energy: -54.882
flat angles C4'-P-C4' energy: -69.547
flat angles P-C4'-P energy: -41.225
tors. eta vs tors. theta energy: -81.012
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: 2, replica: 5
=====================================
Write number: 154
Temperature: 0.861111
Total energy: -1133.768679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.768679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.048993 (E_RNA)
where:
Base-Base interactions energy: -817.146
where: short stacking energy: -309.148
Base-Backbone interact. energy: -0.529
local terms energy: -316.374011
where:
bonds (distance) C4'-P energy: -61.287
bonds (distance) P-C4' energy: -59.829
flat angles C4'-P-C4' energy: -61.533
flat angles P-C4'-P energy: -50.725
tors. eta vs tors. theta energy: -83.000
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 154
Temperature: 0.922222
Total energy: -1084.688930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.688930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.863933 (E_RNA)
where:
Base-Base interactions energy: -801.714
where: short stacking energy: -306.338
Base-Backbone interact. energy: 3.295
local terms energy: -286.444931
where:
bonds (distance) C4'-P energy: -50.664
bonds (distance) P-C4' energy: -53.147
flat angles C4'-P-C4' energy: -57.186
flat angles P-C4'-P energy: -42.742
tors. eta vs tors. theta energy: -82.705
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 154
Temperature: 0.983333
Total energy: -1030.601097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.601097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.318805 (E_RNA)
where:
Base-Base interactions energy: -741.958
where: short stacking energy: -278.866
Base-Backbone interact. energy: -4.191
local terms energy: -287.170026
where:
bonds (distance) C4'-P energy: -61.942
bonds (distance) P-C4' energy: -46.281
flat angles C4'-P-C4' energy: -65.579
flat angles P-C4'-P energy: -38.125
tors. eta vs tors. theta energy: -75.243
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: 5, replica: 6
=====================================
Write number: 154
Temperature: 1.044444
Total energy: -1025.044176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.044176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.001921 (E_RNA)
where:
Base-Base interactions energy: -741.254
where: short stacking energy: -298.722
Base-Backbone interact. energy: -1.831
local terms energy: -288.916847
where:
bonds (distance) C4'-P energy: -47.499
bonds (distance) P-C4' energy: -58.214
flat angles C4'-P-C4' energy: -66.300
flat angles P-C4'-P energy: -40.903
tors. eta vs tors. theta energy: -76.000
Dist. restrs. and SS energy: 6.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 154
Temperature: 1.105556
Total energy: -967.919414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.919414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.674663 (E_RNA)
where:
Base-Base interactions energy: -689.254
where: short stacking energy: -257.479
Base-Backbone interact. energy: -1.322
local terms energy: -281.098690
where:
bonds (distance) C4'-P energy: -54.852
bonds (distance) P-C4' energy: -58.213
flat angles C4'-P-C4' energy: -61.865
flat angles P-C4'-P energy: -40.875
tors. eta vs tors. theta energy: -65.294
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: 7, replica: 10
=====================================
Write number: 154
Temperature: 1.166667
Total energy: -945.765688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.765688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.343645 (E_RNA)
where:
Base-Base interactions energy: -688.824
where: short stacking energy: -260.481
Base-Backbone interact. energy: 0.808
local terms energy: -259.327588
where:
bonds (distance) C4'-P energy: -55.775
bonds (distance) P-C4' energy: -50.863
flat angles C4'-P-C4' energy: -53.407
flat angles P-C4'-P energy: -38.092
tors. eta vs tors. theta energy: -61.190
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: 8, replica: 7
=====================================
Write number: 154
Temperature: 1.227778
Total energy: -915.255747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.255747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.613370 (E_RNA)
where:
Base-Base interactions energy: -669.132
where: short stacking energy: -257.079
Base-Backbone interact. energy: -1.702
local terms energy: -246.779299
where:
bonds (distance) C4'-P energy: -42.147
bonds (distance) P-C4' energy: -49.139
flat angles C4'-P-C4' energy: -61.159
flat angles P-C4'-P energy: -28.365
tors. eta vs tors. theta energy: -65.969
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: 154
Temperature: 1.288889
Total energy: -857.210984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.210984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.567931 (E_RNA)
where:
Base-Base interactions energy: -634.542
where: short stacking energy: -243.757
Base-Backbone interact. energy: -0.031
local terms energy: -228.994897
where:
bonds (distance) C4'-P energy: -45.020
bonds (distance) P-C4' energy: -54.942
flat angles C4'-P-C4' energy: -44.708
flat angles P-C4'-P energy: -25.682
tors. eta vs tors. theta energy: -58.644
Dist. restrs. and SS energy: 6.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -878.696245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.696245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.668274 (E_RNA)
where:
Base-Base interactions energy: -659.911
where: short stacking energy: -246.369
Base-Backbone interact. energy: 0.252
local terms energy: -221.009623
where:
bonds (distance) C4'-P energy: -44.629
bonds (distance) P-C4' energy: -35.656
flat angles C4'-P-C4' energy: -42.137
flat angles P-C4'-P energy: -32.422
tors. eta vs tors. theta energy: -66.166
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 155
Temperature: 0.800000
Total energy: -1140.767284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.767284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.837478 (E_RNA)
where:
Base-Base interactions energy: -823.885
where: short stacking energy: -294.305
Base-Backbone interact. energy: -0.744
local terms energy: -317.208825
where:
bonds (distance) C4'-P energy: -68.415
bonds (distance) P-C4' energy: -68.117
flat angles C4'-P-C4' energy: -63.606
flat angles P-C4'-P energy: -36.296
tors. eta vs tors. theta energy: -80.775
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: 2, replica: 5
=====================================
Write number: 155
Temperature: 0.861111
Total energy: -1119.661870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.661870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.200208 (E_RNA)
where:
Base-Base interactions energy: -818.394
where: short stacking energy: -312.579
Base-Backbone interact. energy: -1.555
local terms energy: -300.251498
where:
bonds (distance) C4'-P energy: -53.921
bonds (distance) P-C4' energy: -61.943
flat angles C4'-P-C4' energy: -69.847
flat angles P-C4'-P energy: -33.492
tors. eta vs tors. theta energy: -81.050
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: 1
=====================================
Write number: 155
Temperature: 0.922222
Total energy: -1070.142842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.142842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.874951 (E_RNA)
where:
Base-Base interactions energy: -778.723
where: short stacking energy: -293.907
Base-Backbone interact. energy: -0.399
local terms energy: -291.753298
where:
bonds (distance) C4'-P energy: -61.559
bonds (distance) P-C4' energy: -52.586
flat angles C4'-P-C4' energy: -54.803
flat angles P-C4'-P energy: -41.885
tors. eta vs tors. theta energy: -80.921
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 155
Temperature: 0.983333
Total energy: -1049.178009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.178009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.662896 (E_RNA)
where:
Base-Base interactions energy: -745.789
where: short stacking energy: -290.772
Base-Backbone interact. energy: -2.425
local terms energy: -305.449361
where:
bonds (distance) C4'-P energy: -53.113
bonds (distance) P-C4' energy: -58.782
flat angles C4'-P-C4' energy: -64.251
flat angles P-C4'-P energy: -48.249
tors. eta vs tors. theta energy: -81.055
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: 5, replica: 3
=====================================
Write number: 155
Temperature: 1.044444
Total energy: -1023.394961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.394961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.048250 (E_RNA)
where:
Base-Base interactions energy: -747.636
where: short stacking energy: -275.801
Base-Backbone interact. energy: -3.057
local terms energy: -276.355616
where:
bonds (distance) C4'-P energy: -44.564
bonds (distance) P-C4' energy: -56.090
flat angles C4'-P-C4' energy: -59.433
flat angles P-C4'-P energy: -41.483
tors. eta vs tors. theta energy: -74.785
Dist. restrs. and SS energy: 3.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 155
Temperature: 1.105556
Total energy: -985.471841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.471841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.285585 (E_RNA)
where:
Base-Base interactions energy: -710.200
where: short stacking energy: -267.401
Base-Backbone interact. energy: -0.607
local terms energy: -276.478541
where:
bonds (distance) C4'-P energy: -50.301
bonds (distance) P-C4' energy: -55.629
flat angles C4'-P-C4' energy: -63.790
flat angles P-C4'-P energy: -37.566
tors. eta vs tors. theta energy: -69.193
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 155
Temperature: 1.166667
Total energy: -946.029998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.029998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.961935 (E_RNA)
where:
Base-Base interactions energy: -681.996
where: short stacking energy: -263.634
Base-Backbone interact. energy: 1.989
local terms energy: -267.954802
where:
bonds (distance) C4'-P energy: -54.287
bonds (distance) P-C4' energy: -51.178
flat angles C4'-P-C4' energy: -55.715
flat angles P-C4'-P energy: -33.226
tors. eta vs tors. theta energy: -73.548
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 155
Temperature: 1.227778
Total energy: -891.058899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.058899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.443493 (E_RNA)
where:
Base-Base interactions energy: -633.388
where: short stacking energy: -244.687
Base-Backbone interact. energy: -2.199
local terms energy: -257.857112
where:
bonds (distance) C4'-P energy: -51.244
bonds (distance) P-C4' energy: -50.049
flat angles C4'-P-C4' energy: -55.608
flat angles P-C4'-P energy: -32.597
tors. eta vs tors. theta energy: -68.360
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 155
Temperature: 1.288889
Total energy: -918.981650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.981650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.968346 (E_RNA)
where:
Base-Base interactions energy: -657.025
where: short stacking energy: -244.957
Base-Backbone interact. energy: -2.375
local terms energy: -260.569101
where:
bonds (distance) C4'-P energy: -37.729
bonds (distance) P-C4' energy: -57.735
flat angles C4'-P-C4' energy: -58.100
flat angles P-C4'-P energy: -36.620
tors. eta vs tors. theta energy: -70.385
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: 4
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -891.098795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.098795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.728816 (E_RNA)
where:
Base-Base interactions energy: -643.955
where: short stacking energy: -240.520
Base-Backbone interact. energy: 1.523
local terms energy: -250.296849
where:
bonds (distance) C4'-P energy: -40.037
bonds (distance) P-C4' energy: -48.806
flat angles C4'-P-C4' energy: -54.712
flat angles P-C4'-P energy: -35.302
tors. eta vs tors. theta energy: -71.440
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 156
Temperature: 0.800000
Total energy: -1164.669445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.669445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.119952 (E_RNA)
where:
Base-Base interactions energy: -856.522
where: short stacking energy: -305.923
Base-Backbone interact. energy: -2.925
local terms energy: -305.673235
where:
bonds (distance) C4'-P energy: -61.317
bonds (distance) P-C4' energy: -54.582
flat angles C4'-P-C4' energy: -67.148
flat angles P-C4'-P energy: -42.315
tors. eta vs tors. theta energy: -80.312
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: 5
=====================================
Write number: 156
Temperature: 0.861111
Total energy: -1137.553521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.553521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.722821 (E_RNA)
where:
Base-Base interactions energy: -813.238
where: short stacking energy: -299.470
Base-Backbone interact. energy: -2.728
local terms energy: -321.756007
where:
bonds (distance) C4'-P energy: -64.051
bonds (distance) P-C4' energy: -51.451
flat angles C4'-P-C4' energy: -72.570
flat angles P-C4'-P energy: -42.633
tors. eta vs tors. theta energy: -91.050
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 156
Temperature: 0.922222
Total energy: -1078.137383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.137383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.549500 (E_RNA)
where:
Base-Base interactions energy: -789.855
where: short stacking energy: -293.296
Base-Backbone interact. energy: -3.259
local terms energy: -285.434948
where:
bonds (distance) C4'-P energy: -54.353
bonds (distance) P-C4' energy: -48.747
flat angles C4'-P-C4' energy: -58.578
flat angles P-C4'-P energy: -43.682
tors. eta vs tors. theta energy: -80.075
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 156
Temperature: 0.983333
Total energy: -1053.040272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.040272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.119790 (E_RNA)
where:
Base-Base interactions energy: -757.647
where: short stacking energy: -293.903
Base-Backbone interact. energy: -1.272
local terms energy: -298.200275
where:
bonds (distance) C4'-P energy: -49.130
bonds (distance) P-C4' energy: -58.323
flat angles C4'-P-C4' energy: -63.082
flat angles P-C4'-P energy: -44.497
tors. eta vs tors. theta energy: -83.168
Dist. restrs. and SS energy: 4.080 (S_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: 156
Temperature: 1.044444
Total energy: -1003.874031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.874031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.292437 (E_RNA)
where:
Base-Base interactions energy: -731.785
where: short stacking energy: -275.933
Base-Backbone interact. energy: -2.170
local terms energy: -271.337799
where:
bonds (distance) C4'-P energy: -44.551
bonds (distance) P-C4' energy: -51.743
flat angles C4'-P-C4' energy: -55.076
flat angles P-C4'-P energy: -45.126
tors. eta vs tors. theta energy: -74.842
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: 6, replica: 2
=====================================
Write number: 156
Temperature: 1.105556
Total energy: -1006.374329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.374329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.103974 (E_RNA)
where:
Base-Base interactions energy: -736.289
where: short stacking energy: -278.965
Base-Backbone interact. energy: 2.138
local terms energy: -272.952991
where:
bonds (distance) C4'-P energy: -50.611
bonds (distance) P-C4' energy: -51.830
flat angles C4'-P-C4' energy: -63.505
flat angles P-C4'-P energy: -28.411
tors. eta vs tors. theta energy: -78.596
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: 10
=====================================
Write number: 156
Temperature: 1.166667
Total energy: -977.647495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.647495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.314144 (E_RNA)
where:
Base-Base interactions energy: -715.401
where: short stacking energy: -267.078
Base-Backbone interact. energy: 0.230
local terms energy: -263.143235
where:
bonds (distance) C4'-P energy: -53.677
bonds (distance) P-C4' energy: -46.149
flat angles C4'-P-C4' energy: -59.701
flat angles P-C4'-P energy: -29.330
tors. eta vs tors. theta energy: -74.287
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: 8, replica: 8
=====================================
Write number: 156
Temperature: 1.227778
Total energy: -923.082316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.082316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.625074 (E_RNA)
where:
Base-Base interactions energy: -660.536
where: short stacking energy: -251.613
Base-Backbone interact. energy: 0.079
local terms energy: -264.168694
where:
bonds (distance) C4'-P energy: -51.138
bonds (distance) P-C4' energy: -45.343
flat angles C4'-P-C4' energy: -59.032
flat angles P-C4'-P energy: -37.878
tors. eta vs tors. theta energy: -70.778
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 156
Temperature: 1.288889
Total energy: -910.958032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.958032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.007352 (E_RNA)
where:
Base-Base interactions energy: -661.153
where: short stacking energy: -252.138
Base-Backbone interact. energy: 0.796
local terms energy: -253.649661
where:
bonds (distance) C4'-P energy: -56.647
bonds (distance) P-C4' energy: -55.403
flat angles C4'-P-C4' energy: -48.340
flat angles P-C4'-P energy: -28.371
tors. eta vs tors. theta energy: -64.889
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -849.541759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.541759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.884473 (E_RNA)
where:
Base-Base interactions energy: -613.779
where: short stacking energy: -227.539
Base-Backbone interact. energy: -0.067
local terms energy: -243.038698
where:
bonds (distance) C4'-P energy: -53.471
bonds (distance) P-C4' energy: -44.055
flat angles C4'-P-C4' energy: -54.825
flat angles P-C4'-P energy: -33.523
tors. eta vs tors. theta energy: -57.164
Dist. restrs. and SS energy: 7.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 157
Temperature: 0.800000
Total energy: -1144.481182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.481182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.449193 (E_RNA)
where:
Base-Base interactions energy: -828.464
where: short stacking energy: -291.835
Base-Backbone interact. energy: -1.134
local terms energy: -315.851781
where:
bonds (distance) C4'-P energy: -56.474
bonds (distance) P-C4' energy: -66.105
flat angles C4'-P-C4' energy: -66.945
flat angles P-C4'-P energy: -48.761
tors. eta vs tors. theta energy: -77.568
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: 5
=====================================
Write number: 157
Temperature: 0.861111
Total energy: -1114.403371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.403371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.871444 (E_RNA)
where:
Base-Base interactions energy: -805.562
where: short stacking energy: -302.761
Base-Backbone interact. energy: -1.920
local terms energy: -307.389229
where:
bonds (distance) C4'-P energy: -61.342
bonds (distance) P-C4' energy: -53.029
flat angles C4'-P-C4' energy: -65.044
flat angles P-C4'-P energy: -40.250
tors. eta vs tors. theta energy: -87.724
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 157
Temperature: 0.922222
Total energy: -1082.342868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.342868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.811483 (E_RNA)
where:
Base-Base interactions energy: -777.397
where: short stacking energy: -295.682
Base-Backbone interact. energy: -0.924
local terms energy: -305.490038
where:
bonds (distance) C4'-P energy: -53.410
bonds (distance) P-C4' energy: -55.665
flat angles C4'-P-C4' energy: -69.053
flat angles P-C4'-P energy: -43.930
tors. eta vs tors. theta energy: -83.432
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 157
Temperature: 0.983333
Total energy: -1048.605176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.605176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.931766 (E_RNA)
where:
Base-Base interactions energy: -747.071
where: short stacking energy: -292.098
Base-Backbone interact. energy: -2.475
local terms energy: -304.384915
where:
bonds (distance) C4'-P energy: -57.733
bonds (distance) P-C4' energy: -56.602
flat angles C4'-P-C4' energy: -64.525
flat angles P-C4'-P energy: -42.672
tors. eta vs tors. theta energy: -82.854
Dist. restrs. and SS energy: 5.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 157
Temperature: 1.044444
Total energy: -1006.582097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.582097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.655564 (E_RNA)
where:
Base-Base interactions energy: -728.466
where: short stacking energy: -280.512
Base-Backbone interact. energy: -2.066
local terms energy: -281.123890
where:
bonds (distance) C4'-P energy: -59.370
bonds (distance) P-C4' energy: -53.030
flat angles C4'-P-C4' energy: -55.251
flat angles P-C4'-P energy: -44.878
tors. eta vs tors. theta energy: -68.595
Dist. restrs. and SS energy: 5.073 (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: 2
=====================================
Write number: 157
Temperature: 1.105556
Total energy: -993.242402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.242402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.573743 (E_RNA)
where:
Base-Base interactions energy: -726.230
where: short stacking energy: -274.027
Base-Backbone interact. energy: 2.133
local terms energy: -270.477053
where:
bonds (distance) C4'-P energy: -55.883
bonds (distance) P-C4' energy: -47.977
flat angles C4'-P-C4' energy: -54.356
flat angles P-C4'-P energy: -40.365
tors. eta vs tors. theta energy: -71.895
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 157
Temperature: 1.166667
Total energy: -956.105681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.105681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.117667 (E_RNA)
where:
Base-Base interactions energy: -687.334
where: short stacking energy: -257.221
Base-Backbone interact. energy: -1.266
local terms energy: -268.516899
where:
bonds (distance) C4'-P energy: -57.177
bonds (distance) P-C4' energy: -52.564
flat angles C4'-P-C4' energy: -63.297
flat angles P-C4'-P energy: -28.898
tors. eta vs tors. theta energy: -66.582
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: 8, replica: 4
=====================================
Write number: 157
Temperature: 1.227778
Total energy: -931.734842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.734842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.799045 (E_RNA)
where:
Base-Base interactions energy: -669.400
where: short stacking energy: -253.281
Base-Backbone interact. energy: 1.127
local terms energy: -265.526359
where:
bonds (distance) C4'-P energy: -51.812
bonds (distance) P-C4' energy: -51.202
flat angles C4'-P-C4' energy: -56.297
flat angles P-C4'-P energy: -35.998
tors. eta vs tors. theta energy: -70.218
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 157
Temperature: 1.288889
Total energy: -871.335034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.335034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.116296 (E_RNA)
where:
Base-Base interactions energy: -628.754
where: short stacking energy: -247.756
Base-Backbone interact. energy: -2.244
local terms energy: -244.118689
where:
bonds (distance) C4'-P energy: -49.969
bonds (distance) P-C4' energy: -35.183
flat angles C4'-P-C4' energy: -60.997
flat angles P-C4'-P energy: -40.882
tors. eta vs tors. theta energy: -57.088
Dist. restrs. and SS energy: 3.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -841.151695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.151695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.773927 (E_RNA)
where:
Base-Base interactions energy: -619.264
where: short stacking energy: -235.488
Base-Backbone interact. energy: -2.007
local terms energy: -223.502648
where:
bonds (distance) C4'-P energy: -46.827
bonds (distance) P-C4' energy: -42.721
flat angles C4'-P-C4' energy: -45.740
flat angles P-C4'-P energy: -31.554
tors. eta vs tors. theta energy: -56.660
Dist. restrs. and SS energy: 3.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 158
Temperature: 0.800000
Total energy: -1138.920953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.920953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.405858 (E_RNA)
where:
Base-Base interactions energy: -826.688
where: short stacking energy: -294.816
Base-Backbone interact. energy: -0.064
local terms energy: -312.653669
where:
bonds (distance) C4'-P energy: -57.321
bonds (distance) P-C4' energy: -61.097
flat angles C4'-P-C4' energy: -65.272
flat angles P-C4'-P energy: -49.651
tors. eta vs tors. theta energy: -79.312
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 158
Temperature: 0.861111
Total energy: -1114.628084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.628084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.421999 (E_RNA)
where:
Base-Base interactions energy: -804.488
where: short stacking energy: -314.960
Base-Backbone interact. energy: -2.010
local terms energy: -308.924661
where:
bonds (distance) C4'-P energy: -56.462
bonds (distance) P-C4' energy: -64.801
flat angles C4'-P-C4' energy: -62.454
flat angles P-C4'-P energy: -38.828
tors. eta vs tors. theta energy: -86.379
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: 3, replica: 1
=====================================
Write number: 158
Temperature: 0.922222
Total energy: -1097.580019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.580019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.639679 (E_RNA)
where:
Base-Base interactions energy: -807.499
where: short stacking energy: -304.902
Base-Backbone interact. energy: 5.123
local terms energy: -296.263322
where:
bonds (distance) C4'-P energy: -59.585
bonds (distance) P-C4' energy: -54.309
flat angles C4'-P-C4' energy: -56.772
flat angles P-C4'-P energy: -44.718
tors. eta vs tors. theta energy: -80.879
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: 4, replica: 6
=====================================
Write number: 158
Temperature: 0.983333
Total energy: -1038.847953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.847953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.984142 (E_RNA)
where:
Base-Base interactions energy: -739.780
where: short stacking energy: -304.469
Base-Backbone interact. energy: 0.186
local terms energy: -303.390196
where:
bonds (distance) C4'-P energy: -49.657
bonds (distance) P-C4' energy: -54.722
flat angles C4'-P-C4' energy: -65.801
flat angles P-C4'-P energy: -47.928
tors. eta vs tors. theta energy: -85.282
Dist. restrs. and SS energy: 4.136 (S_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: 158
Temperature: 1.044444
Total energy: -1028.658197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.658197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.970830 (E_RNA)
where:
Base-Base interactions energy: -745.136
where: short stacking energy: -277.933
Base-Backbone interact. energy: -1.261
local terms energy: -282.573864
where:
bonds (distance) C4'-P energy: -46.132
bonds (distance) P-C4' energy: -57.684
flat angles C4'-P-C4' energy: -59.406
flat angles P-C4'-P energy: -41.759
tors. eta vs tors. theta energy: -77.593
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: 6, replica: 3
=====================================
Write number: 158
Temperature: 1.105556
Total energy: -987.036090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.036090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.912391 (E_RNA)
where:
Base-Base interactions energy: -709.830
where: short stacking energy: -281.280
Base-Backbone interact. energy: -1.125
local terms energy: -277.956955
where:
bonds (distance) C4'-P energy: -53.877
bonds (distance) P-C4' energy: -56.298
flat angles C4'-P-C4' energy: -58.031
flat angles P-C4'-P energy: -33.985
tors. eta vs tors. theta energy: -75.767
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: 4
=====================================
Write number: 158
Temperature: 1.166667
Total energy: -960.577257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.577257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.216425 (E_RNA)
where:
Base-Base interactions energy: -685.105
where: short stacking energy: -269.815
Base-Backbone interact. energy: -0.137
local terms energy: -282.974421
where:
bonds (distance) C4'-P energy: -47.784
bonds (distance) P-C4' energy: -67.052
flat angles C4'-P-C4' energy: -60.580
flat angles P-C4'-P energy: -33.349
tors. eta vs tors. theta energy: -74.210
Dist. restrs. and SS energy: 7.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 158
Temperature: 1.227778
Total energy: -927.402179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.402179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.520494 (E_RNA)
where:
Base-Base interactions energy: -675.199
where: short stacking energy: -256.402
Base-Backbone interact. energy: -2.335
local terms energy: -250.986265
where:
bonds (distance) C4'-P energy: -48.672
bonds (distance) P-C4' energy: -53.972
flat angles C4'-P-C4' energy: -46.347
flat angles P-C4'-P energy: -30.856
tors. eta vs tors. theta energy: -71.140
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 158
Temperature: 1.288889
Total energy: -912.765445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.765445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.093486 (E_RNA)
where:
Base-Base interactions energy: -652.695
where: short stacking energy: -253.198
Base-Backbone interact. energy: 2.129
local terms energy: -270.528071
where:
bonds (distance) C4'-P energy: -40.894
bonds (distance) P-C4' energy: -51.054
flat angles C4'-P-C4' energy: -61.056
flat angles P-C4'-P energy: -41.989
tors. eta vs tors. theta energy: -75.535
Dist. restrs. and SS energy: 8.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -860.855324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.855324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.445455 (E_RNA)
where:
Base-Base interactions energy: -638.530
where: short stacking energy: -241.335
Base-Backbone interact. energy: -1.687
local terms energy: -231.228392
where:
bonds (distance) C4'-P energy: -48.508
bonds (distance) P-C4' energy: -31.043
flat angles C4'-P-C4' energy: -50.704
flat angles P-C4'-P energy: -34.935
tors. eta vs tors. theta energy: -66.038
Dist. restrs. and SS energy: 10.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 159
Temperature: 0.800000
Total energy: -1157.475243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.475243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.935243 (E_RNA)
where:
Base-Base interactions energy: -831.271
where: short stacking energy: -301.492
Base-Backbone interact. energy: -1.738
local terms energy: -324.926096
where:
bonds (distance) C4'-P energy: -68.465
bonds (distance) P-C4' energy: -60.272
flat angles C4'-P-C4' energy: -66.777
flat angles P-C4'-P energy: -46.168
tors. eta vs tors. theta energy: -83.245
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: 1
=====================================
Write number: 159
Temperature: 0.861111
Total energy: -1118.521527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.521527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.917959 (E_RNA)
where:
Base-Base interactions energy: -823.800
where: short stacking energy: -301.260
Base-Backbone interact. energy: -3.818
local terms energy: -291.299219
where:
bonds (distance) C4'-P energy: -54.927
bonds (distance) P-C4' energy: -51.527
flat angles C4'-P-C4' energy: -64.112
flat angles P-C4'-P energy: -43.494
tors. eta vs tors. theta energy: -77.240
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 159
Temperature: 0.922222
Total energy: -1106.230510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.230510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.032441 (E_RNA)
where:
Base-Base interactions energy: -790.198
where: short stacking energy: -313.766
Base-Backbone interact. energy: -2.471
local terms energy: -314.362625
where:
bonds (distance) C4'-P energy: -60.659
bonds (distance) P-C4' energy: -65.412
flat angles C4'-P-C4' energy: -65.768
flat angles P-C4'-P energy: -45.778
tors. eta vs tors. theta energy: -76.745
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: 6
=====================================
Write number: 159
Temperature: 0.983333
Total energy: -1036.190032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.190032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.633897 (E_RNA)
where:
Base-Base interactions energy: -755.359
where: short stacking energy: -292.223
Base-Backbone interact. energy: 1.379
local terms energy: -285.654811
where:
bonds (distance) C4'-P energy: -47.981
bonds (distance) P-C4' energy: -48.547
flat angles C4'-P-C4' energy: -63.394
flat angles P-C4'-P energy: -43.776
tors. eta vs tors. theta energy: -81.957
Dist. restrs. and SS energy: 3.444 (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: 2
=====================================
Write number: 159
Temperature: 1.044444
Total energy: -1015.635532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.635532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.120094 (E_RNA)
where:
Base-Base interactions energy: -735.440
where: short stacking energy: -283.310
Base-Backbone interact. energy: -2.765
local terms energy: -278.914970
where:
bonds (distance) C4'-P energy: -58.139
bonds (distance) P-C4' energy: -54.529
flat angles C4'-P-C4' energy: -56.930
flat angles P-C4'-P energy: -30.390
tors. eta vs tors. theta energy: -78.927
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: 6, replica: 3
=====================================
Write number: 159
Temperature: 1.105556
Total energy: -992.771864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.771864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.731292 (E_RNA)
where:
Base-Base interactions energy: -726.660
where: short stacking energy: -285.503
Base-Backbone interact. energy: 0.878
local terms energy: -274.949303
where:
bonds (distance) C4'-P energy: -40.244
bonds (distance) P-C4' energy: -54.450
flat angles C4'-P-C4' energy: -60.407
flat angles P-C4'-P energy: -46.027
tors. eta vs tors. theta energy: -73.821
Dist. restrs. and SS energy: 7.959 (S_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: 159
Temperature: 1.166667
Total energy: -946.062837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.062837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.193867 (E_RNA)
where:
Base-Base interactions energy: -701.648
where: short stacking energy: -278.620
Base-Backbone interact. energy: -2.188
local terms energy: -244.357469
where:
bonds (distance) C4'-P energy: -38.213
bonds (distance) P-C4' energy: -42.285
flat angles C4'-P-C4' energy: -50.083
flat angles P-C4'-P energy: -37.760
tors. eta vs tors. theta energy: -76.016
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. 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: 1.227778
Total energy: -916.125089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.125089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.368887 (E_RNA)
where:
Base-Base interactions energy: -678.865
where: short stacking energy: -255.893
Base-Backbone interact. energy: 8.794
local terms energy: -255.298474
where:
bonds (distance) C4'-P energy: -45.722
bonds (distance) P-C4' energy: -51.501
flat angles C4'-P-C4' energy: -49.773
flat angles P-C4'-P energy: -39.122
tors. eta vs tors. theta energy: -69.180
Dist. restrs. and SS energy: 9.244 (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: 8
=====================================
Write number: 159
Temperature: 1.288889
Total energy: -872.672881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.672881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.704070 (E_RNA)
where:
Base-Base interactions energy: -629.242
where: short stacking energy: -231.884
Base-Backbone interact. energy: -1.348
local terms energy: -244.114165
where:
bonds (distance) C4'-P energy: -45.938
bonds (distance) P-C4' energy: -47.840
flat angles C4'-P-C4' energy: -58.916
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -67.023
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: 10, replica: 7
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -874.678679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.678679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.311630 (E_RNA)
where:
Base-Base interactions energy: -648.212
where: short stacking energy: -238.566
Base-Backbone interact. energy: 0.112
local terms energy: -231.211876
where:
bonds (distance) C4'-P energy: -43.786
bonds (distance) P-C4' energy: -40.209
flat angles C4'-P-C4' energy: -50.752
flat angles P-C4'-P energy: -31.198
tors. eta vs tors. theta energy: -65.267
Dist. restrs. and SS energy: 4.633 (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: 9
=====================================
Write number: 160
Temperature: 0.800000
Total energy: -1158.163820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.163820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.556970 (E_RNA)
where:
Base-Base interactions energy: -822.206
where: short stacking energy: -298.793
Base-Backbone interact. energy: -3.864
local terms energy: -332.487667
where:
bonds (distance) C4'-P energy: -67.823
bonds (distance) P-C4' energy: -61.398
flat angles C4'-P-C4' energy: -68.264
flat angles P-C4'-P energy: -48.842
tors. eta vs tors. theta energy: -86.160
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: 1
=====================================
Write number: 160
Temperature: 0.861111
Total energy: -1095.958645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.958645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.693867 (E_RNA)
where:
Base-Base interactions energy: -788.760
where: short stacking energy: -304.896
Base-Backbone interact. energy: 0.232
local terms energy: -313.166771
where:
bonds (distance) C4'-P energy: -60.759
bonds (distance) P-C4' energy: -64.295
flat angles C4'-P-C4' energy: -66.714
flat angles P-C4'-P energy: -43.281
tors. eta vs tors. theta energy: -78.117
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: 3, replica: 5
=====================================
Write number: 160
Temperature: 0.922222
Total energy: -1115.747646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.747646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.506633 (E_RNA)
where:
Base-Base interactions energy: -795.004
where: short stacking energy: -305.765
Base-Backbone interact. energy: -2.075
local terms energy: -319.427091
where:
bonds (distance) C4'-P energy: -59.747
bonds (distance) P-C4' energy: -57.545
flat angles C4'-P-C4' energy: -61.372
flat angles P-C4'-P energy: -54.031
tors. eta vs tors. theta energy: -86.733
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 160
Temperature: 0.983333
Total energy: -1053.045681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.045681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.812655 (E_RNA)
where:
Base-Base interactions energy: -753.003
where: short stacking energy: -296.103
Base-Backbone interact. energy: -0.830
local terms energy: -304.979772
where:
bonds (distance) C4'-P energy: -62.867
bonds (distance) P-C4' energy: -54.780
flat angles C4'-P-C4' energy: -61.953
flat angles P-C4'-P energy: -45.327
tors. eta vs tors. theta energy: -80.052
Dist. restrs. and SS energy: 5.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 160
Temperature: 1.044444
Total energy: -1027.024469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.024469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.510737 (E_RNA)
where:
Base-Base interactions energy: -733.734
where: short stacking energy: -278.654
Base-Backbone interact. energy: -0.468
local terms energy: -294.309056
where:
bonds (distance) C4'-P energy: -58.659
bonds (distance) P-C4' energy: -65.695
flat angles C4'-P-C4' energy: -59.504
flat angles P-C4'-P energy: -39.480
tors. eta vs tors. theta energy: -70.971
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 160
Temperature: 1.105556
Total energy: -1009.460565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.460565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.628400 (E_RNA)
where:
Base-Base interactions energy: -738.447
where: short stacking energy: -279.830
Base-Backbone interact. energy: -2.080
local terms energy: -272.101749
where:
bonds (distance) C4'-P energy: -49.062
bonds (distance) P-C4' energy: -42.894
flat angles C4'-P-C4' energy: -58.086
flat angles P-C4'-P energy: -44.723
tors. eta vs tors. theta energy: -77.336
Dist. restrs. and SS energy: 3.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 160
Temperature: 1.166667
Total energy: -945.701002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.701002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.390648 (E_RNA)
where:
Base-Base interactions energy: -691.660
where: short stacking energy: -270.521
Base-Backbone interact. energy: 0.433
local terms energy: -256.163937
where:
bonds (distance) C4'-P energy: -43.422
bonds (distance) P-C4' energy: -45.849
flat angles C4'-P-C4' energy: -53.829
flat angles P-C4'-P energy: -39.128
tors. eta vs tors. theta energy: -73.936
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: 8, replica: 10
=====================================
Write number: 160
Temperature: 1.227778
Total energy: -929.468908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.468908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.302519 (E_RNA)
where:
Base-Base interactions energy: -668.995
where: short stacking energy: -248.803
Base-Backbone interact. energy: 3.589
local terms energy: -265.897242
where:
bonds (distance) C4'-P energy: -51.304
bonds (distance) P-C4' energy: -39.378
flat angles C4'-P-C4' energy: -67.854
flat angles P-C4'-P energy: -36.835
tors. eta vs tors. theta energy: -70.526
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 160
Temperature: 1.288889
Total energy: -869.603554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.603554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.215246 (E_RNA)
where:
Base-Base interactions energy: -619.303
where: short stacking energy: -241.394
Base-Backbone interact. energy: -0.108
local terms energy: -253.804298
where:
bonds (distance) C4'-P energy: -48.852
bonds (distance) P-C4' energy: -49.955
flat angles C4'-P-C4' energy: -54.438
flat angles P-C4'-P energy: -40.158
tors. eta vs tors. theta energy: -60.401
Dist. restrs. and SS energy: 3.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -817.178287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.178287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.480396 (E_RNA)
where:
Base-Base interactions energy: -591.470
where: short stacking energy: -229.572
Base-Backbone interact. energy: 7.481
local terms energy: -239.490969
where:
bonds (distance) C4'-P energy: -50.570
bonds (distance) P-C4' energy: -38.916
flat angles C4'-P-C4' energy: -51.833
flat angles P-C4'-P energy: -32.233
tors. eta vs tors. theta energy: -65.939
Dist. restrs. and SS energy: 6.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 161
Temperature: 0.800000
Total energy: -1141.879348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.879348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.455806 (E_RNA)
where:
Base-Base interactions energy: -837.873
where: short stacking energy: -308.652
Base-Backbone interact. energy: -2.057
local terms energy: -302.525667
where:
bonds (distance) C4'-P energy: -56.888
bonds (distance) P-C4' energy: -59.702
flat angles C4'-P-C4' energy: -64.268
flat angles P-C4'-P energy: -38.590
tors. eta vs tors. theta energy: -83.077
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: 1
=====================================
Write number: 161
Temperature: 0.861111
Total energy: -1093.434271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.434271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.178742 (E_RNA)
where:
Base-Base interactions energy: -790.606
where: short stacking energy: -309.112
Base-Backbone interact. energy: -1.960
local terms energy: -301.612631
where:
bonds (distance) C4'-P energy: -63.631
bonds (distance) P-C4' energy: -54.577
flat angles C4'-P-C4' energy: -62.842
flat angles P-C4'-P energy: -42.829
tors. eta vs tors. theta energy: -77.733
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: 5
=====================================
Write number: 161
Temperature: 0.922222
Total energy: -1103.491478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.491478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.881121 (E_RNA)
where:
Base-Base interactions energy: -797.367
where: short stacking energy: -311.481
Base-Backbone interact. energy: -1.074
local terms energy: -305.440074
where:
bonds (distance) C4'-P energy: -52.127
bonds (distance) P-C4' energy: -55.114
flat angles C4'-P-C4' energy: -70.509
flat angles P-C4'-P energy: -41.263
tors. eta vs tors. theta energy: -86.427
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: 6
=====================================
Write number: 161
Temperature: 0.983333
Total energy: -1036.034740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.034740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.077917 (E_RNA)
where:
Base-Base interactions energy: -739.633
where: short stacking energy: -284.705
Base-Backbone interact. energy: -1.391
local terms energy: -298.054358
where:
bonds (distance) C4'-P energy: -58.033
bonds (distance) P-C4' energy: -55.559
flat angles C4'-P-C4' energy: -62.928
flat angles P-C4'-P energy: -45.187
tors. eta vs tors. theta energy: -76.347
Dist. restrs. and SS energy: 3.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 161
Temperature: 1.044444
Total energy: -1017.413771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.413771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.645861 (E_RNA)
where:
Base-Base interactions energy: -741.903
where: short stacking energy: -291.060
Base-Backbone interact. energy: 1.524
local terms energy: -278.266195
where:
bonds (distance) C4'-P energy: -49.736
bonds (distance) P-C4' energy: -51.233
flat angles C4'-P-C4' energy: -58.832
flat angles P-C4'-P energy: -42.390
tors. eta vs tors. theta energy: -76.075
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 161
Temperature: 1.105556
Total energy: -993.969078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.969078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.116640 (E_RNA)
where:
Base-Base interactions energy: -724.575
where: short stacking energy: -269.868
Base-Backbone interact. energy: -2.753
local terms energy: -271.788477
where:
bonds (distance) C4'-P energy: -51.506
bonds (distance) P-C4' energy: -52.090
flat angles C4'-P-C4' energy: -57.435
flat angles P-C4'-P energy: -36.019
tors. eta vs tors. theta energy: -74.739
Dist. restrs. and SS energy: 5.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 161
Temperature: 1.166667
Total energy: -944.017063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.017063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.968811 (E_RNA)
where:
Base-Base interactions energy: -675.739
where: short stacking energy: -256.526
Base-Backbone interact. energy: -1.320
local terms energy: -268.909984
where:
bonds (distance) C4'-P energy: -46.326
bonds (distance) P-C4' energy: -52.570
flat angles C4'-P-C4' energy: -59.750
flat angles P-C4'-P energy: -35.908
tors. eta vs tors. theta energy: -74.355
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 161
Temperature: 1.227778
Total energy: -912.109372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.109372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.312965 (E_RNA)
where:
Base-Base interactions energy: -656.869
where: short stacking energy: -256.267
Base-Backbone interact. energy: -2.692
local terms energy: -259.751851
where:
bonds (distance) C4'-P energy: -56.186
bonds (distance) P-C4' energy: -42.146
flat angles C4'-P-C4' energy: -57.139
flat angles P-C4'-P energy: -34.746
tors. eta vs tors. theta energy: -69.536
Dist. restrs. and SS energy: 7.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 161
Temperature: 1.288889
Total energy: -895.071673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.071673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.595465 (E_RNA)
where:
Base-Base interactions energy: -642.016
where: short stacking energy: -243.375
Base-Backbone interact. energy: -1.781
local terms energy: -258.799174
where:
bonds (distance) C4'-P energy: -48.643
bonds (distance) P-C4' energy: -54.791
flat angles C4'-P-C4' energy: -56.552
flat angles P-C4'-P energy: -31.762
tors. eta vs tors. theta energy: -67.052
Dist. restrs. and SS energy: 7.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -841.972003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.972003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.215833 (E_RNA)
where:
Base-Base interactions energy: -613.792
where: short stacking energy: -239.023
Base-Backbone interact. energy: 2.304
local terms energy: -234.727879
where:
bonds (distance) C4'-P energy: -45.330
bonds (distance) P-C4' energy: -48.556
flat angles C4'-P-C4' energy: -44.602
flat angles P-C4'-P energy: -32.290
tors. eta vs tors. theta energy: -63.950
Dist. restrs. and SS energy: 4.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 162
Temperature: 0.800000
Total energy: -1140.724178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.724178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.522465 (E_RNA)
where:
Base-Base interactions energy: -819.152
where: short stacking energy: -311.225
Base-Backbone interact. energy: -1.385
local terms energy: -320.985550
where:
bonds (distance) C4'-P energy: -63.785
bonds (distance) P-C4' energy: -63.126
flat angles C4'-P-C4' energy: -63.559
flat angles P-C4'-P energy: -47.643
tors. eta vs tors. theta energy: -82.873
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: 1
=====================================
Write number: 162
Temperature: 0.861111
Total energy: -1090.726848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.726848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.384355 (E_RNA)
where:
Base-Base interactions energy: -795.476
where: short stacking energy: -300.247
Base-Backbone interact. energy: -2.179
local terms energy: -294.729703
where:
bonds (distance) C4'-P energy: -57.156
bonds (distance) P-C4' energy: -59.429
flat angles C4'-P-C4' energy: -63.153
flat angles P-C4'-P energy: -37.870
tors. eta vs tors. theta energy: -77.121
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: 3, replica: 6
=====================================
Write number: 162
Temperature: 0.922222
Total energy: -1064.864731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.864731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.168046 (E_RNA)
where:
Base-Base interactions energy: -766.856
where: short stacking energy: -291.039
Base-Backbone interact. energy: -0.702
local terms energy: -300.610407
where:
bonds (distance) C4'-P energy: -59.342
bonds (distance) P-C4' energy: -54.773
flat angles C4'-P-C4' energy: -63.654
flat angles P-C4'-P energy: -43.606
tors. eta vs tors. theta energy: -79.235
Dist. restrs. and SS energy: 3.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 162
Temperature: 0.983333
Total energy: -1074.904678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.904678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.473697 (E_RNA)
where:
Base-Base interactions energy: -777.588
where: short stacking energy: -285.104
Base-Backbone interact. energy: 0.265
local terms energy: -298.150885
where:
bonds (distance) C4'-P energy: -56.288
bonds (distance) P-C4' energy: -52.114
flat angles C4'-P-C4' energy: -67.166
flat angles P-C4'-P energy: -40.822
tors. eta vs tors. theta energy: -81.761
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 162
Temperature: 1.044444
Total energy: -1039.360990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.360990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.916127 (E_RNA)
where:
Base-Base interactions energy: -735.933
where: short stacking energy: -279.357
Base-Backbone interact. energy: -0.594
local terms energy: -303.388884
where:
bonds (distance) C4'-P energy: -61.761
bonds (distance) P-C4' energy: -57.702
flat angles C4'-P-C4' energy: -62.360
flat angles P-C4'-P energy: -40.256
tors. eta vs tors. theta energy: -81.309
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: 6, replica: 3
=====================================
Write number: 162
Temperature: 1.105556
Total energy: -1002.392750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.392750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.266986 (E_RNA)
where:
Base-Base interactions energy: -739.301
where: short stacking energy: -279.931
Base-Backbone interact. energy: 2.458
local terms energy: -266.423536
where:
bonds (distance) C4'-P energy: -47.893
bonds (distance) P-C4' energy: -53.721
flat angles C4'-P-C4' energy: -59.416
flat angles P-C4'-P energy: -30.135
tors. eta vs tors. theta energy: -75.259
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: 7, replica: 4
=====================================
Write number: 162
Temperature: 1.166667
Total energy: -951.491262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.491262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.982598 (E_RNA)
where:
Base-Base interactions energy: -697.834
where: short stacking energy: -270.648
Base-Backbone interact. energy: 0.705
local terms energy: -263.853705
where:
bonds (distance) C4'-P energy: -47.607
bonds (distance) P-C4' energy: -57.134
flat angles C4'-P-C4' energy: -53.434
flat angles P-C4'-P energy: -29.673
tors. eta vs tors. theta energy: -76.006
Dist. restrs. and SS energy: 9.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 162
Temperature: 1.227778
Total energy: -891.193306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.193306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.487750 (E_RNA)
where:
Base-Base interactions energy: -640.562
where: short stacking energy: -241.397
Base-Backbone interact. energy: -1.419
local terms energy: -250.506361
where:
bonds (distance) C4'-P energy: -47.775
bonds (distance) P-C4' energy: -52.192
flat angles C4'-P-C4' energy: -59.631
flat angles P-C4'-P energy: -33.143
tors. eta vs tors. theta energy: -57.766
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: 9, replica: 7
=====================================
Write number: 162
Temperature: 1.288889
Total energy: -890.554279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.554279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.318514 (E_RNA)
where:
Base-Base interactions energy: -651.543
where: short stacking energy: -246.986
Base-Backbone interact. energy: 1.905
local terms energy: -246.680178
where:
bonds (distance) C4'-P energy: -47.068
bonds (distance) P-C4' energy: -55.859
flat angles C4'-P-C4' energy: -49.003
flat angles P-C4'-P energy: -38.028
tors. eta vs tors. theta energy: -56.722
Dist. restrs. and SS energy: 5.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -829.848726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.848726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.901781 (E_RNA)
where:
Base-Base interactions energy: -586.010
where: short stacking energy: -227.031
Base-Backbone interact. energy: -1.454
local terms energy: -253.438415
where:
bonds (distance) C4'-P energy: -45.903
bonds (distance) P-C4' energy: -54.465
flat angles C4'-P-C4' energy: -49.280
flat angles P-C4'-P energy: -33.721
tors. eta vs tors. theta energy: -70.069
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: 9
=====================================
Write number: 163
Temperature: 0.800000
Total energy: -1137.760132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.760132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.747415 (E_RNA)
where:
Base-Base interactions energy: -814.721
where: short stacking energy: -311.533
Base-Backbone interact. energy: -1.840
local terms energy: -322.186599
where:
bonds (distance) C4'-P energy: -62.640
bonds (distance) P-C4' energy: -63.509
flat angles C4'-P-C4' energy: -67.742
flat angles P-C4'-P energy: -46.495
tors. eta vs tors. theta energy: -81.801
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: 2, replica: 1
=====================================
Write number: 163
Temperature: 0.861111
Total energy: -1078.126892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.126892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.855794 (E_RNA)
where:
Base-Base interactions energy: -761.839
where: short stacking energy: -293.986
Base-Backbone interact. energy: -2.020
local terms energy: -316.997418
where:
bonds (distance) C4'-P energy: -66.007
bonds (distance) P-C4' energy: -65.366
flat angles C4'-P-C4' energy: -54.827
flat angles P-C4'-P energy: -44.605
tors. eta vs tors. theta energy: -86.192
Dist. restrs. and SS energy: 2.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 163
Temperature: 0.922222
Total energy: -1062.863637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.863637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.417791 (E_RNA)
where:
Base-Base interactions energy: -762.524
where: short stacking energy: -283.078
Base-Backbone interact. energy: -1.695
local terms energy: -301.199258
where:
bonds (distance) C4'-P energy: -56.857
bonds (distance) P-C4' energy: -62.925
flat angles C4'-P-C4' energy: -63.423
flat angles P-C4'-P energy: -41.607
tors. eta vs tors. theta energy: -76.387
Dist. restrs. and SS energy: 2.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 163
Temperature: 0.983333
Total energy: -1070.753028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.753028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.356921 (E_RNA)
where:
Base-Base interactions energy: -786.475
where: short stacking energy: -296.285
Base-Backbone interact. energy: -1.099
local terms energy: -283.783222
where:
bonds (distance) C4'-P energy: -51.605
bonds (distance) P-C4' energy: -55.071
flat angles C4'-P-C4' energy: -58.261
flat angles P-C4'-P energy: -38.307
tors. eta vs tors. theta energy: -80.538
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: 5, replica: 2
=====================================
Write number: 163
Temperature: 1.044444
Total energy: -1025.885045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.885045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.621105 (E_RNA)
where:
Base-Base interactions energy: -736.315
where: short stacking energy: -284.270
Base-Backbone interact. energy: -1.039
local terms energy: -289.266649
where:
bonds (distance) C4'-P energy: -56.974
bonds (distance) P-C4' energy: -48.756
flat angles C4'-P-C4' energy: -63.365
flat angles P-C4'-P energy: -40.903
tors. eta vs tors. theta energy: -79.268
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 163
Temperature: 1.105556
Total energy: -1010.120561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.120561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.816346 (E_RNA)
where:
Base-Base interactions energy: -721.368
where: short stacking energy: -278.993
Base-Backbone interact. energy: -0.222
local terms energy: -297.226140
where:
bonds (distance) C4'-P energy: -53.815
bonds (distance) P-C4' energy: -57.284
flat angles C4'-P-C4' energy: -61.675
flat angles P-C4'-P energy: -44.487
tors. eta vs tors. theta energy: -79.966
Dist. restrs. and SS energy: 8.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 163
Temperature: 1.166667
Total energy: -986.128853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.128853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.489997 (E_RNA)
where:
Base-Base interactions energy: -718.825
where: short stacking energy: -265.362
Base-Backbone interact. energy: 1.809
local terms energy: -269.473846
where:
bonds (distance) C4'-P energy: -44.850
bonds (distance) P-C4' energy: -58.543
flat angles C4'-P-C4' energy: -59.852
flat angles P-C4'-P energy: -31.895
tors. eta vs tors. theta energy: -74.335
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 163
Temperature: 1.227778
Total energy: -906.477678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.477678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.371419 (E_RNA)
where:
Base-Base interactions energy: -645.638
where: short stacking energy: -248.969
Base-Backbone interact. energy: 2.287
local terms energy: -268.020331
where:
bonds (distance) C4'-P energy: -40.543
bonds (distance) P-C4' energy: -67.745
flat angles C4'-P-C4' energy: -56.682
flat angles P-C4'-P energy: -40.135
tors. eta vs tors. theta energy: -62.916
Dist. restrs. and SS energy: 4.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 163
Temperature: 1.288889
Total energy: -882.211382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.211382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.019300 (E_RNA)
where:
Base-Base interactions energy: -653.568
where: short stacking energy: -243.580
Base-Backbone interact. energy: -0.645
local terms energy: -231.806793
where:
bonds (distance) C4'-P energy: -38.792
bonds (distance) P-C4' energy: -50.762
flat angles C4'-P-C4' energy: -51.732
flat angles P-C4'-P energy: -37.082
tors. eta vs tors. theta energy: -53.438
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: 10, replica: 8
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -839.526917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.526917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.567126 (E_RNA)
where:
Base-Base interactions energy: -611.770
where: short stacking energy: -224.215
Base-Backbone interact. energy: -1.588
local terms energy: -231.208749
where:
bonds (distance) C4'-P energy: -43.906
bonds (distance) P-C4' energy: -54.107
flat angles C4'-P-C4' energy: -34.016
flat angles P-C4'-P energy: -38.055
tors. eta vs tors. theta energy: -61.125
Dist. restrs. and SS energy: 5.040 (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: 9
=====================================
Write number: 164
Temperature: 0.800000
Total energy: -1142.343443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.343443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.566939 (E_RNA)
where:
Base-Base interactions energy: -841.226
where: short stacking energy: -306.067
Base-Backbone interact. energy: 1.576
local terms energy: -302.916550
where:
bonds (distance) C4'-P energy: -53.982
bonds (distance) P-C4' energy: -61.814
flat angles C4'-P-C4' energy: -64.565
flat angles P-C4'-P energy: -46.542
tors. eta vs tors. theta energy: -76.014
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 164
Temperature: 0.861111
Total energy: -1092.565431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.565431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.468953 (E_RNA)
where:
Base-Base interactions energy: -782.894
where: short stacking energy: -302.356
Base-Backbone interact. energy: -1.272
local terms energy: -309.302643
where:
bonds (distance) C4'-P energy: -60.537
bonds (distance) P-C4' energy: -56.755
flat angles C4'-P-C4' energy: -62.644
flat angles P-C4'-P energy: -51.130
tors. eta vs tors. theta energy: -78.237
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 164
Temperature: 0.922222
Total energy: -1082.451089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.451089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.920590 (E_RNA)
where:
Base-Base interactions energy: -789.282
where: short stacking energy: -301.242
Base-Backbone interact. energy: -1.517
local terms energy: -292.121733
where:
bonds (distance) C4'-P energy: -52.271
bonds (distance) P-C4' energy: -59.059
flat angles C4'-P-C4' energy: -65.930
flat angles P-C4'-P energy: -38.090
tors. eta vs tors. theta energy: -76.771
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 164
Temperature: 0.983333
Total energy: -1065.152073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.152073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.927249 (E_RNA)
where:
Base-Base interactions energy: -756.688
where: short stacking energy: -291.420
Base-Backbone interact. energy: -1.306
local terms energy: -309.933974
where:
bonds (distance) C4'-P energy: -58.748
bonds (distance) P-C4' energy: -54.391
flat angles C4'-P-C4' energy: -71.382
flat angles P-C4'-P energy: -45.889
tors. eta vs tors. theta energy: -79.525
Dist. restrs. and SS energy: 2.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 164
Temperature: 1.044444
Total energy: -1018.796917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.796917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.488620 (E_RNA)
where:
Base-Base interactions energy: -738.562
where: short stacking energy: -291.914
Base-Backbone interact. energy: -1.051
local terms energy: -282.875536
where:
bonds (distance) C4'-P energy: -50.958
bonds (distance) P-C4' energy: -50.522
flat angles C4'-P-C4' energy: -65.818
flat angles P-C4'-P energy: -41.194
tors. eta vs tors. theta energy: -74.384
Dist. restrs. and SS energy: 3.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 164
Temperature: 1.105556
Total energy: -995.789343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.789343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.158765 (E_RNA)
where:
Base-Base interactions energy: -728.291
where: short stacking energy: -268.684
Base-Backbone interact. energy: -0.184
local terms energy: -268.684009
where:
bonds (distance) C4'-P energy: -53.120
bonds (distance) P-C4' energy: -61.706
flat angles C4'-P-C4' energy: -52.778
flat angles P-C4'-P energy: -31.212
tors. eta vs tors. theta energy: -69.869
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: 3
=====================================
Write number: 164
Temperature: 1.166667
Total energy: -971.158872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.158872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.816859 (E_RNA)
where:
Base-Base interactions energy: -705.588
where: short stacking energy: -275.079
Base-Backbone interact. energy: 3.664
local terms energy: -276.892686
where:
bonds (distance) C4'-P energy: -44.679
bonds (distance) P-C4' energy: -56.141
flat angles C4'-P-C4' energy: -58.225
flat angles P-C4'-P energy: -42.019
tors. eta vs tors. theta energy: -75.829
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: 8, replica: 10
=====================================
Write number: 164
Temperature: 1.227778
Total energy: -933.069573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.069573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.093077 (E_RNA)
where:
Base-Base interactions energy: -683.752
where: short stacking energy: -261.783
Base-Backbone interact. energy: -1.416
local terms energy: -249.925689
where:
bonds (distance) C4'-P energy: -41.775
bonds (distance) P-C4' energy: -54.505
flat angles C4'-P-C4' energy: -54.413
flat angles P-C4'-P energy: -32.192
tors. eta vs tors. theta energy: -67.040
Dist. restrs. and SS energy: 2.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 164
Temperature: 1.288889
Total energy: -894.097549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.097549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.196232 (E_RNA)
where:
Base-Base interactions energy: -648.190
where: short stacking energy: -250.263
Base-Backbone interact. energy: -2.207
local terms energy: -246.798696
where:
bonds (distance) C4'-P energy: -40.753
bonds (distance) P-C4' energy: -43.065
flat angles C4'-P-C4' energy: -51.191
flat angles P-C4'-P energy: -45.863
tors. eta vs tors. theta energy: -65.927
Dist. restrs. and SS energy: 3.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -850.256713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.256713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.485663 (E_RNA)
where:
Base-Base interactions energy: -621.053
where: short stacking energy: -228.397
Base-Backbone interact. energy: 1.104
local terms energy: -233.536246
where:
bonds (distance) C4'-P energy: -40.963
bonds (distance) P-C4' energy: -46.712
flat angles C4'-P-C4' energy: -50.241
flat angles P-C4'-P energy: -34.552
tors. eta vs tors. theta energy: -61.068
Dist. restrs. and SS energy: 3.229 (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: 9
=====================================
Write number: 165
Temperature: 0.800000
Total energy: -1159.469059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.469059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.728420 (E_RNA)
where:
Base-Base interactions energy: -833.729
where: short stacking energy: -309.103
Base-Backbone interact. energy: -0.558
local terms energy: -325.441023
where:
bonds (distance) C4'-P energy: -65.984
bonds (distance) P-C4' energy: -69.381
flat angles C4'-P-C4' energy: -66.124
flat angles P-C4'-P energy: -43.667
tors. eta vs tors. theta energy: -80.285
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 165
Temperature: 0.861111
Total energy: -1093.543491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.543491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.150646 (E_RNA)
where:
Base-Base interactions energy: -780.528
where: short stacking energy: -288.964
Base-Backbone interact. energy: -3.176
local terms energy: -310.446603
where:
bonds (distance) C4'-P energy: -58.241
bonds (distance) P-C4' energy: -60.556
flat angles C4'-P-C4' energy: -65.726
flat angles P-C4'-P energy: -48.264
tors. eta vs tors. theta energy: -77.659
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 165
Temperature: 0.922222
Total energy: -1078.511275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.511275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.528087 (E_RNA)
where:
Base-Base interactions energy: -783.313
where: short stacking energy: -291.775
Base-Backbone interact. energy: 3.032
local terms energy: -299.247630
where:
bonds (distance) C4'-P energy: -59.688
bonds (distance) P-C4' energy: -56.255
flat angles C4'-P-C4' energy: -64.888
flat angles P-C4'-P energy: -41.900
tors. eta vs tors. theta energy: -76.517
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 165
Temperature: 0.983333
Total energy: -1060.934520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.934520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.222716 (E_RNA)
where:
Base-Base interactions energy: -764.776
where: short stacking energy: -298.893
Base-Backbone interact. energy: -1.691
local terms energy: -297.755593
where:
bonds (distance) C4'-P energy: -59.090
bonds (distance) P-C4' energy: -52.536
flat angles C4'-P-C4' energy: -65.080
flat angles P-C4'-P energy: -40.605
tors. eta vs tors. theta energy: -80.445
Dist. restrs. and SS energy: 3.288 (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: 4
=====================================
Write number: 165
Temperature: 1.044444
Total energy: -1023.623634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.623634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.549047 (E_RNA)
where:
Base-Base interactions energy: -733.131
where: short stacking energy: -275.553
Base-Backbone interact. energy: -2.455
local terms energy: -290.962968
where:
bonds (distance) C4'-P energy: -46.065
bonds (distance) P-C4' energy: -53.672
flat angles C4'-P-C4' energy: -62.211
flat angles P-C4'-P energy: -48.166
tors. eta vs tors. theta energy: -80.850
Dist. restrs. and SS energy: 2.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 165
Temperature: 1.105556
Total energy: -998.092063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.092063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.284574 (E_RNA)
where:
Base-Base interactions energy: -742.479
where: short stacking energy: -288.477
Base-Backbone interact. energy: 0.765
local terms energy: -257.570221
where:
bonds (distance) C4'-P energy: -44.056
bonds (distance) P-C4' energy: -40.760
flat angles C4'-P-C4' energy: -61.017
flat angles P-C4'-P energy: -33.489
tors. eta vs tors. theta energy: -78.248
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 165
Temperature: 1.166667
Total energy: -971.451150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.451150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.002688 (E_RNA)
where:
Base-Base interactions energy: -711.655
where: short stacking energy: -266.709
Base-Backbone interact. energy: -1.532
local terms energy: -261.815515
where:
bonds (distance) C4'-P energy: -46.024
bonds (distance) P-C4' energy: -50.172
flat angles C4'-P-C4' energy: -55.784
flat angles P-C4'-P energy: -35.609
tors. eta vs tors. theta energy: -74.228
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: 8, replica: 7
=====================================
Write number: 165
Temperature: 1.227778
Total energy: -893.105237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.105237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.394448 (E_RNA)
where:
Base-Base interactions energy: -666.327
where: short stacking energy: -251.339
Base-Backbone interact. energy: -0.135
local terms energy: -229.932253
where:
bonds (distance) C4'-P energy: -52.320
bonds (distance) P-C4' energy: -30.508
flat angles C4'-P-C4' energy: -56.096
flat angles P-C4'-P energy: -33.934
tors. eta vs tors. theta energy: -57.075
Dist. restrs. and SS energy: 3.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 165
Temperature: 1.288889
Total energy: -903.959772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.959772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.904062 (E_RNA)
where:
Base-Base interactions energy: -670.133
where: short stacking energy: -257.046
Base-Backbone interact. energy: -1.654
local terms energy: -233.116844
where:
bonds (distance) C4'-P energy: -49.349
bonds (distance) P-C4' energy: -45.303
flat angles C4'-P-C4' energy: -54.964
flat angles P-C4'-P energy: -25.198
tors. eta vs tors. theta energy: -58.303
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -818.678659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.678659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.317098 (E_RNA)
where:
Base-Base interactions energy: -594.897
where: short stacking energy: -224.084
Base-Backbone interact. energy: 4.858
local terms energy: -238.278306
where:
bonds (distance) C4'-P energy: -42.295
bonds (distance) P-C4' energy: -45.507
flat angles C4'-P-C4' energy: -51.269
flat angles P-C4'-P energy: -41.796
tors. eta vs tors. theta energy: -57.412
Dist. restrs. and SS energy: 9.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 166
Temperature: 0.800000
Total energy: -1160.571276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.571276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.152706 (E_RNA)
where:
Base-Base interactions energy: -863.491
where: short stacking energy: -322.535
Base-Backbone interact. energy: -1.573
local terms energy: -297.089311
where:
bonds (distance) C4'-P energy: -57.728
bonds (distance) P-C4' energy: -56.689
flat angles C4'-P-C4' energy: -59.888
flat angles P-C4'-P energy: -40.892
tors. eta vs tors. theta energy: -81.893
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: 2, replica: 1
=====================================
Write number: 166
Temperature: 0.861111
Total energy: -1091.721141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.721141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.333667 (E_RNA)
where:
Base-Base interactions energy: -773.825
where: short stacking energy: -313.674
Base-Backbone interact. energy: -2.036
local terms energy: -316.472997
where:
bonds (distance) C4'-P energy: -54.203
bonds (distance) P-C4' energy: -59.742
flat angles C4'-P-C4' energy: -70.019
flat angles P-C4'-P energy: -46.561
tors. eta vs tors. theta energy: -85.948
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 166
Temperature: 0.922222
Total energy: -1101.621099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.621099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.489152 (E_RNA)
where:
Base-Base interactions energy: -793.490
where: short stacking energy: -304.603
Base-Backbone interact. energy: -1.655
local terms energy: -307.343665
where:
bonds (distance) C4'-P energy: -56.330
bonds (distance) P-C4' energy: -62.015
flat angles C4'-P-C4' energy: -67.015
flat angles P-C4'-P energy: -36.975
tors. eta vs tors. theta energy: -85.009
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: 4, replica: 6
=====================================
Write number: 166
Temperature: 0.983333
Total energy: -1031.421413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.421413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.082900 (E_RNA)
where:
Base-Base interactions energy: -745.468
where: short stacking energy: -296.548
Base-Backbone interact. energy: -1.734
local terms energy: -297.880892
where:
bonds (distance) C4'-P energy: -61.229
bonds (distance) P-C4' energy: -56.506
flat angles C4'-P-C4' energy: -58.724
flat angles P-C4'-P energy: -44.068
tors. eta vs tors. theta energy: -77.354
Dist. restrs. and SS energy: 13.661 (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: 4
=====================================
Write number: 166
Temperature: 1.044444
Total energy: -1000.679368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.679368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.590991 (E_RNA)
where:
Base-Base interactions energy: -719.700
where: short stacking energy: -280.993
Base-Backbone interact. energy: 0.608
local terms energy: -284.498551
where:
bonds (distance) C4'-P energy: -55.102
bonds (distance) P-C4' energy: -51.766
flat angles C4'-P-C4' energy: -67.399
flat angles P-C4'-P energy: -33.949
tors. eta vs tors. theta energy: -76.282
Dist. restrs. and SS energy: 2.912 (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: 2
=====================================
Write number: 166
Temperature: 1.105556
Total energy: -1009.836625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.836625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.006598 (E_RNA)
where:
Base-Base interactions energy: -724.834
where: short stacking energy: -285.400
Base-Backbone interact. energy: -0.046
local terms energy: -287.127007
where:
bonds (distance) C4'-P energy: -51.290
bonds (distance) P-C4' energy: -61.016
flat angles C4'-P-C4' energy: -60.022
flat angles P-C4'-P energy: -39.050
tors. eta vs tors. theta energy: -75.749
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 166
Temperature: 1.166667
Total energy: -989.204466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.204466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.907373 (E_RNA)
where:
Base-Base interactions energy: -707.293
where: short stacking energy: -259.242
Base-Backbone interact. energy: -3.154
local terms energy: -282.460565
where:
bonds (distance) C4'-P energy: -57.925
bonds (distance) P-C4' energy: -53.618
flat angles C4'-P-C4' energy: -59.048
flat angles P-C4'-P energy: -38.627
tors. eta vs tors. theta energy: -73.242
Dist. restrs. and SS energy: 3.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 166
Temperature: 1.227778
Total energy: -898.572345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.572345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.265084 (E_RNA)
where:
Base-Base interactions energy: -650.411
where: short stacking energy: -248.211
Base-Backbone interact. energy: 0.647
local terms energy: -251.500518
where:
bonds (distance) C4'-P energy: -53.426
bonds (distance) P-C4' energy: -45.555
flat angles C4'-P-C4' energy: -61.763
flat angles P-C4'-P energy: -29.454
tors. eta vs tors. theta energy: -61.301
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: 9, replica: 10
=====================================
Write number: 166
Temperature: 1.288889
Total energy: -909.390285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.390285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.672128 (E_RNA)
where:
Base-Base interactions energy: -663.086
where: short stacking energy: -250.136
Base-Backbone interact. energy: 5.225
local terms energy: -255.811804
where:
bonds (distance) C4'-P energy: -51.637
bonds (distance) P-C4' energy: -55.838
flat angles C4'-P-C4' energy: -52.302
flat angles P-C4'-P energy: -32.837
tors. eta vs tors. theta energy: -63.197
Dist. restrs. and SS energy: 4.282 (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: 8
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -838.519750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.519750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.432571 (E_RNA)
where:
Base-Base interactions energy: -596.740
where: short stacking energy: -229.883
Base-Backbone interact. energy: -0.436
local terms energy: -255.256545
where:
bonds (distance) C4'-P energy: -49.588
bonds (distance) P-C4' energy: -54.566
flat angles C4'-P-C4' energy: -50.228
flat angles P-C4'-P energy: -38.411
tors. eta vs tors. theta energy: -62.464
Dist. restrs. and SS energy: 13.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 167
Temperature: 0.800000
Total energy: -1156.460888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.460888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.222641 (E_RNA)
where:
Base-Base interactions energy: -855.748
where: short stacking energy: -316.155
Base-Backbone interact. energy: -1.935
local terms energy: -300.539569
where:
bonds (distance) C4'-P energy: -57.947
bonds (distance) P-C4' energy: -53.850
flat angles C4'-P-C4' energy: -67.813
flat angles P-C4'-P energy: -44.442
tors. eta vs tors. theta energy: -76.488
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 167
Temperature: 0.861111
Total energy: -1110.927425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.927425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.960409 (E_RNA)
where:
Base-Base interactions energy: -793.275
where: short stacking energy: -314.099
Base-Backbone interact. energy: -1.152
local terms energy: -317.533618
where:
bonds (distance) C4'-P energy: -60.790
bonds (distance) P-C4' energy: -66.364
flat angles C4'-P-C4' energy: -59.985
flat angles P-C4'-P energy: -46.152
tors. eta vs tors. theta energy: -84.243
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: 3, replica: 1
=====================================
Write number: 167
Temperature: 0.922222
Total energy: -1077.056353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.056353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.470138 (E_RNA)
where:
Base-Base interactions energy: -768.397
where: short stacking energy: -292.566
Base-Backbone interact. energy: -2.084
local terms energy: -307.988943
where:
bonds (distance) C4'-P energy: -50.111
bonds (distance) P-C4' energy: -61.710
flat angles C4'-P-C4' energy: -62.662
flat angles P-C4'-P energy: -49.012
tors. eta vs tors. theta energy: -84.494
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: 4, replica: 6
=====================================
Write number: 167
Temperature: 0.983333
Total energy: -1041.484350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.484350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.902674 (E_RNA)
where:
Base-Base interactions energy: -753.845
where: short stacking energy: -291.402
Base-Backbone interact. energy: -0.317
local terms energy: -293.741466
where:
bonds (distance) C4'-P energy: -55.163
bonds (distance) P-C4' energy: -54.340
flat angles C4'-P-C4' energy: -58.502
flat angles P-C4'-P energy: -44.773
tors. eta vs tors. theta energy: -80.964
Dist. restrs. and SS energy: 6.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 167
Temperature: 1.044444
Total energy: -1032.825345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.825345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.065505 (E_RNA)
where:
Base-Base interactions energy: -736.630
where: short stacking energy: -281.957
Base-Backbone interact. energy: -0.279
local terms energy: -297.155726
where:
bonds (distance) C4'-P energy: -53.376
bonds (distance) P-C4' energy: -63.017
flat angles C4'-P-C4' energy: -60.300
flat angles P-C4'-P energy: -41.252
tors. eta vs tors. theta energy: -79.211
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: 6, replica: 2
=====================================
Write number: 167
Temperature: 1.105556
Total energy: -998.860901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.860901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.341017 (E_RNA)
where:
Base-Base interactions energy: -711.342
where: short stacking energy: -277.994
Base-Backbone interact. energy: 2.061
local terms energy: -291.059890
where:
bonds (distance) C4'-P energy: -56.855
bonds (distance) P-C4' energy: -49.650
flat angles C4'-P-C4' energy: -64.811
flat angles P-C4'-P energy: -40.474
tors. eta vs tors. theta energy: -79.271
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 167
Temperature: 1.166667
Total energy: -980.331074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.331074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.008837 (E_RNA)
where:
Base-Base interactions energy: -711.519
where: short stacking energy: -283.727
Base-Backbone interact. energy: 2.897
local terms energy: -274.386588
where:
bonds (distance) C4'-P energy: -56.303
bonds (distance) P-C4' energy: -46.547
flat angles C4'-P-C4' energy: -60.304
flat angles P-C4'-P energy: -36.750
tors. eta vs tors. theta energy: -74.482
Dist. restrs. and SS energy: 2.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 167
Temperature: 1.227778
Total energy: -929.931848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.931848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.654566 (E_RNA)
where:
Base-Base interactions energy: -678.666
where: short stacking energy: -264.916
Base-Backbone interact. energy: -3.181
local terms energy: -255.807787
where:
bonds (distance) C4'-P energy: -42.005
bonds (distance) P-C4' energy: -52.805
flat angles C4'-P-C4' energy: -61.281
flat angles P-C4'-P energy: -31.814
tors. eta vs tors. theta energy: -67.902
Dist. restrs. and SS energy: 7.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 167
Temperature: 1.288889
Total energy: -898.394261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.394261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.556810 (E_RNA)
where:
Base-Base interactions energy: -671.147
where: short stacking energy: -256.114
Base-Backbone interact. energy: -2.410
local terms energy: -227.999841
where:
bonds (distance) C4'-P energy: -35.083
bonds (distance) P-C4' energy: -49.301
flat angles C4'-P-C4' energy: -48.278
flat angles P-C4'-P energy: -30.518
tors. eta vs tors. theta energy: -64.819
Dist. restrs. and SS energy: 3.163 (S_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: 167
Temperature: 1.350000
Total energy: -842.654915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.654915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.843935 (E_RNA)
where:
Base-Base interactions energy: -604.864
where: short stacking energy: -213.373
Base-Backbone interact. energy: 1.998
local terms energy: -242.977793
where:
bonds (distance) C4'-P energy: -36.633
bonds (distance) P-C4' energy: -50.345
flat angles C4'-P-C4' energy: -57.458
flat angles P-C4'-P energy: -44.424
tors. eta vs tors. theta energy: -54.118
Dist. restrs. and SS energy: 3.189 (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: 9
=====================================
Write number: 168
Temperature: 0.800000
Total energy: -1148.171867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.171867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.269753 (E_RNA)
where:
Base-Base interactions energy: -843.082
where: short stacking energy: -303.276
Base-Backbone interact. energy: -0.919
local terms energy: -305.269420
where:
bonds (distance) C4'-P energy: -61.862
bonds (distance) P-C4' energy: -65.238
flat angles C4'-P-C4' energy: -59.406
flat angles P-C4'-P energy: -42.597
tors. eta vs tors. theta energy: -76.167
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 168
Temperature: 0.861111
Total energy: -1095.754237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.754237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.337087 (E_RNA)
where:
Base-Base interactions energy: -779.345
where: short stacking energy: -294.567
Base-Backbone interact. energy: -1.529
local terms energy: -315.463594
where:
bonds (distance) C4'-P energy: -60.535
bonds (distance) P-C4' energy: -57.598
flat angles C4'-P-C4' energy: -67.761
flat angles P-C4'-P energy: -43.817
tors. eta vs tors. theta energy: -85.754
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: 1
=====================================
Write number: 168
Temperature: 0.922222
Total energy: -1071.318450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.318450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.138149 (E_RNA)
where:
Base-Base interactions energy: -782.037
where: short stacking energy: -295.433
Base-Backbone interact. energy: -0.868
local terms energy: -290.233750
where:
bonds (distance) C4'-P energy: -49.500
bonds (distance) P-C4' energy: -51.836
flat angles C4'-P-C4' energy: -58.647
flat angles P-C4'-P energy: -46.051
tors. eta vs tors. theta energy: -84.200
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 168
Temperature: 0.983333
Total energy: -1029.748592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.748592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.409172 (E_RNA)
where:
Base-Base interactions energy: -735.349
where: short stacking energy: -286.817
Base-Backbone interact. energy: 2.902
local terms energy: -300.961688
where:
bonds (distance) C4'-P energy: -58.798
bonds (distance) P-C4' energy: -65.617
flat angles C4'-P-C4' energy: -55.727
flat angles P-C4'-P energy: -42.635
tors. eta vs tors. theta energy: -78.186
Dist. restrs. and SS energy: 3.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 168
Temperature: 1.044444
Total energy: -1042.290808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.290808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.936270 (E_RNA)
where:
Base-Base interactions energy: -742.877
where: short stacking energy: -283.631
Base-Backbone interact. energy: -1.296
local terms energy: -298.763386
where:
bonds (distance) C4'-P energy: -52.376
bonds (distance) P-C4' energy: -67.612
flat angles C4'-P-C4' energy: -69.251
flat angles P-C4'-P energy: -30.971
tors. eta vs tors. theta energy: -78.552
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 168
Temperature: 1.105556
Total energy: -998.540668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.540668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.157610 (E_RNA)
where:
Base-Base interactions energy: -715.154
where: short stacking energy: -283.755
Base-Backbone interact. energy: -3.059
local terms energy: -283.944952
where:
bonds (distance) C4'-P energy: -49.426
bonds (distance) P-C4' energy: -55.965
flat angles C4'-P-C4' energy: -64.991
flat angles P-C4'-P energy: -36.383
tors. eta vs tors. theta energy: -77.180
Dist. restrs. and SS energy: 3.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 168
Temperature: 1.166667
Total energy: -962.578639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.578639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.809053 (E_RNA)
where:
Base-Base interactions energy: -700.023
where: short stacking energy: -251.625
Base-Backbone interact. energy: -3.730
local terms energy: -260.056202
where:
bonds (distance) C4'-P energy: -50.608
bonds (distance) P-C4' energy: -50.278
flat angles C4'-P-C4' energy: -55.810
flat angles P-C4'-P energy: -32.143
tors. eta vs tors. theta energy: -71.218
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: 8, replica: 3
=====================================
Write number: 168
Temperature: 1.227778
Total energy: -938.546405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.546405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.620532 (E_RNA)
where:
Base-Base interactions energy: -696.388
where: short stacking energy: -272.655
Base-Backbone interact. energy: 9.565
local terms energy: -258.797684
where:
bonds (distance) C4'-P energy: -45.424
bonds (distance) P-C4' energy: -40.484
flat angles C4'-P-C4' energy: -59.325
flat angles P-C4'-P energy: -38.510
tors. eta vs tors. theta energy: -75.055
Dist. restrs. and SS energy: 7.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 168
Temperature: 1.288889
Total energy: -875.941615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.941615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.015477 (E_RNA)
where:
Base-Base interactions energy: -642.900
where: short stacking energy: -241.083
Base-Backbone interact. energy: -1.932
local terms energy: -235.183441
where:
bonds (distance) C4'-P energy: -43.611
bonds (distance) P-C4' energy: -50.885
flat angles C4'-P-C4' energy: -45.368
flat angles P-C4'-P energy: -38.510
tors. eta vs tors. theta energy: -56.809
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: 10, replica: 8
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -827.268940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.268940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.378523 (E_RNA)
where:
Base-Base interactions energy: -606.026
where: short stacking energy: -224.479
Base-Backbone interact. energy: -0.380
local terms energy: -227.972125
where:
bonds (distance) C4'-P energy: -42.844
bonds (distance) P-C4' energy: -40.321
flat angles C4'-P-C4' energy: -45.655
flat angles P-C4'-P energy: -39.083
tors. eta vs tors. theta energy: -60.070
Dist. restrs. and SS energy: 7.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 169
Temperature: 0.800000
Total energy: -1168.753828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.753828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.689160 (E_RNA)
where:
Base-Base interactions energy: -861.170
where: short stacking energy: -313.713
Base-Backbone interact. energy: -0.626
local terms energy: -308.892951
where:
bonds (distance) C4'-P energy: -63.288
bonds (distance) P-C4' energy: -59.575
flat angles C4'-P-C4' energy: -66.242
flat angles P-C4'-P energy: -41.975
tors. eta vs tors. theta energy: -77.814
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 169
Temperature: 0.861111
Total energy: -1124.095264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.095264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.235442 (E_RNA)
where:
Base-Base interactions energy: -796.545
where: short stacking energy: -305.199
Base-Backbone interact. energy: -0.654
local terms energy: -327.035676
where:
bonds (distance) C4'-P energy: -60.219
bonds (distance) P-C4' energy: -60.673
flat angles C4'-P-C4' energy: -68.672
flat angles P-C4'-P energy: -53.856
tors. eta vs tors. theta energy: -83.615
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: 1
=====================================
Write number: 169
Temperature: 0.922222
Total energy: -1084.113333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.113333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.261566 (E_RNA)
where:
Base-Base interactions energy: -773.112
where: short stacking energy: -306.171
Base-Backbone interact. energy: -2.037
local terms energy: -310.113013
where:
bonds (distance) C4'-P energy: -55.076
bonds (distance) P-C4' energy: -58.000
flat angles C4'-P-C4' energy: -64.426
flat angles P-C4'-P energy: -49.281
tors. eta vs tors. theta energy: -83.329
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: 4, replica: 2
=====================================
Write number: 169
Temperature: 0.983333
Total energy: -1039.993290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.993290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.643270 (E_RNA)
where:
Base-Base interactions energy: -749.378
where: short stacking energy: -293.469
Base-Backbone interact. energy: -1.886
local terms energy: -291.379040
where:
bonds (distance) C4'-P energy: -47.007
bonds (distance) P-C4' energy: -57.889
flat angles C4'-P-C4' energy: -71.058
flat angles P-C4'-P energy: -36.984
tors. eta vs tors. theta energy: -78.442
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 169
Temperature: 1.044444
Total energy: -1018.360631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.360631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.489037 (E_RNA)
where:
Base-Base interactions energy: -722.310
where: short stacking energy: -276.596
Base-Backbone interact. energy: -0.505
local terms energy: -299.673837
where:
bonds (distance) C4'-P energy: -56.665
bonds (distance) P-C4' energy: -58.954
flat angles C4'-P-C4' energy: -66.027
flat angles P-C4'-P energy: -44.444
tors. eta vs tors. theta energy: -73.584
Dist. restrs. and SS energy: 4.128 (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: 10
=====================================
Write number: 169
Temperature: 1.105556
Total energy: -963.096633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.096633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.995574 (E_RNA)
where:
Base-Base interactions energy: -704.845
where: short stacking energy: -258.925
Base-Backbone interact. energy: -2.635
local terms energy: -257.516177
where:
bonds (distance) C4'-P energy: -49.785
bonds (distance) P-C4' energy: -57.740
flat angles C4'-P-C4' energy: -54.493
flat angles P-C4'-P energy: -34.286
tors. eta vs tors. theta energy: -61.212
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: 7, replica: 4
=====================================
Write number: 169
Temperature: 1.166667
Total energy: -970.072470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.072470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.031670 (E_RNA)
where:
Base-Base interactions energy: -695.128
where: short stacking energy: -261.492
Base-Backbone interact. energy: -0.516
local terms energy: -281.387894
where:
bonds (distance) C4'-P energy: -51.640
bonds (distance) P-C4' energy: -45.418
flat angles C4'-P-C4' energy: -58.418
flat angles P-C4'-P energy: -48.147
tors. eta vs tors. theta energy: -77.766
Dist. restrs. and SS energy: 6.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 169
Temperature: 1.227778
Total energy: -948.112716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.112716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.079381 (E_RNA)
where:
Base-Base interactions energy: -685.159
where: short stacking energy: -264.416
Base-Backbone interact. energy: 0.304
local terms energy: -271.223703
where:
bonds (distance) C4'-P energy: -57.214
bonds (distance) P-C4' energy: -49.038
flat angles C4'-P-C4' energy: -52.073
flat angles P-C4'-P energy: -43.490
tors. eta vs tors. theta energy: -69.409
Dist. restrs. and SS energy: 7.967 (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: 7
=====================================
Write number: 169
Temperature: 1.288889
Total energy: -894.143900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.143900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.494838 (E_RNA)
where:
Base-Base interactions energy: -657.270
where: short stacking energy: -254.879
Base-Backbone interact. energy: -0.634
local terms energy: -238.590935
where:
bonds (distance) C4'-P energy: -42.717
bonds (distance) P-C4' energy: -43.082
flat angles C4'-P-C4' energy: -54.077
flat angles P-C4'-P energy: -40.405
tors. eta vs tors. theta energy: -58.311
Dist. restrs. and SS energy: 2.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -852.328452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.328452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.048955 (E_RNA)
where:
Base-Base interactions energy: -611.636
where: short stacking energy: -214.729
Base-Backbone interact. energy: -2.783
local terms energy: -241.630052
where:
bonds (distance) C4'-P energy: -51.848
bonds (distance) P-C4' energy: -57.950
flat angles C4'-P-C4' energy: -43.171
flat angles P-C4'-P energy: -29.726
tors. eta vs tors. theta energy: -58.935
Dist. restrs. and SS energy: 3.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 170
Temperature: 0.800000
Total energy: -1167.735805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.735805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.149545 (E_RNA)
where:
Base-Base interactions energy: -872.976
where: short stacking energy: -321.272
Base-Backbone interact. energy: -0.465
local terms energy: -295.709085
where:
bonds (distance) C4'-P energy: -55.832
bonds (distance) P-C4' energy: -58.162
flat angles C4'-P-C4' energy: -61.381
flat angles P-C4'-P energy: -42.571
tors. eta vs tors. theta energy: -77.764
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: 2, replica: 5
=====================================
Write number: 170
Temperature: 0.861111
Total energy: -1120.129797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.129797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.942785 (E_RNA)
where:
Base-Base interactions energy: -799.841
where: short stacking energy: -309.777
Base-Backbone interact. energy: -1.734
local terms energy: -319.367238
where:
bonds (distance) C4'-P energy: -64.492
bonds (distance) P-C4' energy: -60.790
flat angles C4'-P-C4' energy: -66.188
flat angles P-C4'-P energy: -43.702
tors. eta vs tors. theta energy: -84.194
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: 3, replica: 1
=====================================
Write number: 170
Temperature: 0.922222
Total energy: -1071.869372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.869372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.355379 (E_RNA)
where:
Base-Base interactions energy: -782.936
where: short stacking energy: -308.994
Base-Backbone interact. energy: -3.383
local terms energy: -293.036856
where:
bonds (distance) C4'-P energy: -53.443
bonds (distance) P-C4' energy: -56.980
flat angles C4'-P-C4' energy: -66.129
flat angles P-C4'-P energy: -32.589
tors. eta vs tors. theta energy: -83.896
Dist. restrs. and SS energy: 7.486 (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: 2
=====================================
Write number: 170
Temperature: 0.983333
Total energy: -1055.647044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.647044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.070298 (E_RNA)
where:
Base-Base interactions energy: -775.534
where: short stacking energy: -294.948
Base-Backbone interact. energy: 4.642
local terms energy: -286.177615
where:
bonds (distance) C4'-P energy: -41.952
bonds (distance) P-C4' energy: -65.263
flat angles C4'-P-C4' energy: -64.478
flat angles P-C4'-P energy: -32.906
tors. eta vs tors. theta energy: -81.578
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 170
Temperature: 1.044444
Total energy: -1031.945531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.945531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.617274 (E_RNA)
where:
Base-Base interactions energy: -733.550
where: short stacking energy: -292.974
Base-Backbone interact. energy: -0.576
local terms energy: -303.491160
where:
bonds (distance) C4'-P energy: -57.064
bonds (distance) P-C4' energy: -58.127
flat angles C4'-P-C4' energy: -61.422
flat angles P-C4'-P energy: -42.775
tors. eta vs tors. theta energy: -84.104
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: 6, replica: 10
=====================================
Write number: 170
Temperature: 1.105556
Total energy: -986.682929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.682929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.879294 (E_RNA)
where:
Base-Base interactions energy: -705.962
where: short stacking energy: -246.609
Base-Backbone interact. energy: -2.838
local terms energy: -279.079036
where:
bonds (distance) C4'-P energy: -59.635
bonds (distance) P-C4' energy: -49.678
flat angles C4'-P-C4' energy: -59.678
flat angles P-C4'-P energy: -44.877
tors. eta vs tors. theta energy: -65.211
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: 7, replica: 3
=====================================
Write number: 170
Temperature: 1.166667
Total energy: -993.653223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.653223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.930299 (E_RNA)
where:
Base-Base interactions energy: -741.579
where: short stacking energy: -272.627
Base-Backbone interact. energy: -3.210
local terms energy: -257.142044
where:
bonds (distance) C4'-P energy: -57.256
bonds (distance) P-C4' energy: -48.730
flat angles C4'-P-C4' energy: -53.684
flat angles P-C4'-P energy: -26.796
tors. eta vs tors. theta energy: -70.675
Dist. restrs. and SS energy: 8.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 170
Temperature: 1.227778
Total energy: -937.459693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.459693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.409930 (E_RNA)
where:
Base-Base interactions energy: -684.895
where: short stacking energy: -265.471
Base-Backbone interact. energy: 1.166
local terms energy: -259.680496
where:
bonds (distance) C4'-P energy: -44.625
bonds (distance) P-C4' energy: -54.483
flat angles C4'-P-C4' energy: -55.600
flat angles P-C4'-P energy: -31.084
tors. eta vs tors. theta energy: -73.888
Dist. restrs. and SS energy: 5.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 170
Temperature: 1.288889
Total energy: -863.245716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.245716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.617496 (E_RNA)
where:
Base-Base interactions energy: -633.533
where: short stacking energy: -237.116
Base-Backbone interact. energy: -1.180
local terms energy: -231.904923
where:
bonds (distance) C4'-P energy: -37.109
bonds (distance) P-C4' energy: -48.947
flat angles C4'-P-C4' energy: -47.935
flat angles P-C4'-P energy: -30.800
tors. eta vs tors. theta energy: -67.113
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: 10, replica: 8
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -848.036263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.036263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.003658 (E_RNA)
where:
Base-Base interactions energy: -606.868
where: short stacking energy: -229.570
Base-Backbone interact. energy: -1.417
local terms energy: -246.718235
where:
bonds (distance) C4'-P energy: -44.067
bonds (distance) P-C4' energy: -53.673
flat angles C4'-P-C4' energy: -58.463
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -65.718
Dist. restrs. and SS energy: 6.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 171
Temperature: 0.800000
Total energy: -1168.313564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.313564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.096029 (E_RNA)
where:
Base-Base interactions energy: -846.906
where: short stacking energy: -315.011
Base-Backbone interact. energy: -1.960
local terms energy: -321.229645
where:
bonds (distance) C4'-P energy: -60.870
bonds (distance) P-C4' energy: -64.678
flat angles C4'-P-C4' energy: -65.116
flat angles P-C4'-P energy: -47.695
tors. eta vs tors. theta energy: -82.870
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 171
Temperature: 0.861111
Total energy: -1128.286420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.286420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.703203 (E_RNA)
where:
Base-Base interactions energy: -812.051
where: short stacking energy: -316.474
Base-Backbone interact. energy: -0.386
local terms energy: -316.266583
where:
bonds (distance) C4'-P energy: -62.758
bonds (distance) P-C4' energy: -63.619
flat angles C4'-P-C4' energy: -65.332
flat angles P-C4'-P energy: -42.921
tors. eta vs tors. theta energy: -81.637
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: 1
=====================================
Write number: 171
Temperature: 0.922222
Total energy: -1068.303091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.303091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.318638 (E_RNA)
where:
Base-Base interactions energy: -765.749
where: short stacking energy: -288.246
Base-Backbone interact. energy: -5.062
local terms energy: -302.508195
where:
bonds (distance) C4'-P energy: -57.306
bonds (distance) P-C4' energy: -56.302
flat angles C4'-P-C4' energy: -68.448
flat angles P-C4'-P energy: -43.559
tors. eta vs tors. theta energy: -76.894
Dist. restrs. and SS energy: 5.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 171
Temperature: 0.983333
Total energy: -1066.896086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.896086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.189576 (E_RNA)
where:
Base-Base interactions energy: -777.973
where: short stacking energy: -305.672
Base-Backbone interact. energy: 3.282
local terms energy: -293.497839
where:
bonds (distance) C4'-P energy: -53.232
bonds (distance) P-C4' energy: -54.875
flat angles C4'-P-C4' energy: -63.210
flat angles P-C4'-P energy: -38.774
tors. eta vs tors. theta energy: -83.408
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 171
Temperature: 1.044444
Total energy: -1018.133141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.133141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.631334 (E_RNA)
where:
Base-Base interactions energy: -731.718
where: short stacking energy: -274.025
Base-Backbone interact. energy: 1.510
local terms energy: -292.424133
where:
bonds (distance) C4'-P energy: -51.415
bonds (distance) P-C4' energy: -60.660
flat angles C4'-P-C4' energy: -69.342
flat angles P-C4'-P energy: -34.458
tors. eta vs tors. theta energy: -76.549
Dist. restrs. and SS energy: 4.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 171
Temperature: 1.105556
Total energy: -985.427116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.427116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.654454 (E_RNA)
where:
Base-Base interactions energy: -727.308
where: short stacking energy: -279.577
Base-Backbone interact. energy: -1.152
local terms energy: -264.194029
where:
bonds (distance) C4'-P energy: -45.161
bonds (distance) P-C4' energy: -46.192
flat angles C4'-P-C4' energy: -60.222
flat angles P-C4'-P energy: -37.211
tors. eta vs tors. theta energy: -75.408
Dist. restrs. and SS energy: 7.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 171
Temperature: 1.166667
Total energy: -978.097484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.097484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.333866 (E_RNA)
where:
Base-Base interactions energy: -697.343
where: short stacking energy: -255.752
Base-Backbone interact. energy: -0.825
local terms energy: -282.165549
where:
bonds (distance) C4'-P energy: -59.387
bonds (distance) P-C4' energy: -55.420
flat angles C4'-P-C4' energy: -60.355
flat angles P-C4'-P energy: -47.211
tors. eta vs tors. theta energy: -59.792
Dist. restrs. and SS energy: 2.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 171
Temperature: 1.227778
Total energy: -969.126184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.126184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.622513 (E_RNA)
where:
Base-Base interactions energy: -704.288
where: short stacking energy: -264.657
Base-Backbone interact. energy: -1.581
local terms energy: -267.753850
where:
bonds (distance) C4'-P energy: -44.967
bonds (distance) P-C4' energy: -45.724
flat angles C4'-P-C4' energy: -62.950
flat angles P-C4'-P energy: -39.678
tors. eta vs tors. theta energy: -74.435
Dist. restrs. and SS energy: 4.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 171
Temperature: 1.288889
Total energy: -858.817401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.817401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.991875 (E_RNA)
where:
Base-Base interactions energy: -626.781
where: short stacking energy: -234.485
Base-Backbone interact. energy: -0.746
local terms energy: -235.465245
where:
bonds (distance) C4'-P energy: -46.972
bonds (distance) P-C4' energy: -45.736
flat angles C4'-P-C4' energy: -50.690
flat angles P-C4'-P energy: -30.313
tors. eta vs tors. theta energy: -61.756
Dist. restrs. and SS energy: 4.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -884.687661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.687661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.788038 (E_RNA)
where:
Base-Base interactions energy: -665.935
where: short stacking energy: -243.086
Base-Backbone interact. energy: -0.383
local terms energy: -224.470587
where:
bonds (distance) C4'-P energy: -38.281
bonds (distance) P-C4' energy: -51.299
flat angles C4'-P-C4' energy: -46.507
flat angles P-C4'-P energy: -18.025
tors. eta vs tors. theta energy: -70.358
Dist. restrs. and SS energy: 6.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 172
Temperature: 0.800000
Total energy: -1171.686826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.686826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.603475 (E_RNA)
where:
Base-Base interactions energy: -854.619
where: short stacking energy: -304.704
Base-Backbone interact. energy: -1.830
local terms energy: -317.154597
where:
bonds (distance) C4'-P energy: -66.550
bonds (distance) P-C4' energy: -64.638
flat angles C4'-P-C4' energy: -67.433
flat angles P-C4'-P energy: -42.991
tors. eta vs tors. theta energy: -75.542
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: 2, replica: 5
=====================================
Write number: 172
Temperature: 0.861111
Total energy: -1121.070746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.070746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.397652 (E_RNA)
where:
Base-Base interactions energy: -804.489
where: short stacking energy: -306.455
Base-Backbone interact. energy: -0.471
local terms energy: -316.438035
where:
bonds (distance) C4'-P energy: -58.671
bonds (distance) P-C4' energy: -61.454
flat angles C4'-P-C4' energy: -66.412
flat angles P-C4'-P energy: -43.316
tors. eta vs tors. theta energy: -86.585
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 172
Temperature: 0.922222
Total energy: -1071.808735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.808735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.413152 (E_RNA)
where:
Base-Base interactions energy: -769.761
where: short stacking energy: -292.314
Base-Backbone interact. energy: -1.173
local terms energy: -301.478634
where:
bonds (distance) C4'-P energy: -56.862
bonds (distance) P-C4' energy: -49.366
flat angles C4'-P-C4' energy: -69.508
flat angles P-C4'-P energy: -44.131
tors. eta vs tors. theta energy: -81.611
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 172
Temperature: 0.983333
Total energy: -1045.073713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.073713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.115684 (E_RNA)
where:
Base-Base interactions energy: -750.861
where: short stacking energy: -290.287
Base-Backbone interact. energy: -3.826
local terms energy: -293.429034
where:
bonds (distance) C4'-P energy: -58.660
bonds (distance) P-C4' energy: -44.840
flat angles C4'-P-C4' energy: -69.328
flat angles P-C4'-P energy: -41.796
tors. eta vs tors. theta energy: -78.806
Dist. restrs. and SS energy: 3.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 172
Temperature: 1.044444
Total energy: -1012.584428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.584428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.510918 (E_RNA)
where:
Base-Base interactions energy: -730.943
where: short stacking energy: -278.265
Base-Backbone interact. energy: -1.827
local terms energy: -282.740701
where:
bonds (distance) C4'-P energy: -50.792
bonds (distance) P-C4' energy: -57.321
flat angles C4'-P-C4' energy: -64.031
flat angles P-C4'-P energy: -36.488
tors. eta vs tors. theta energy: -74.109
Dist. restrs. and SS energy: 2.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 172
Temperature: 1.105556
Total energy: -980.502813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.502813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.233543 (E_RNA)
where:
Base-Base interactions energy: -731.322
where: short stacking energy: -285.730
Base-Backbone interact. energy: 0.165
local terms energy: -257.076564
where:
bonds (distance) C4'-P energy: -48.598
bonds (distance) P-C4' energy: -45.115
flat angles C4'-P-C4' energy: -59.424
flat angles P-C4'-P energy: -30.845
tors. eta vs tors. theta energy: -73.094
Dist. restrs. and SS energy: 7.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 172
Temperature: 1.166667
Total energy: -960.862256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.862256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.784467 (E_RNA)
where:
Base-Base interactions energy: -717.678
where: short stacking energy: -264.107
Base-Backbone interact. energy: -3.288
local terms energy: -241.818284
where:
bonds (distance) C4'-P energy: -54.105
bonds (distance) P-C4' energy: -44.374
flat angles C4'-P-C4' energy: -49.205
flat angles P-C4'-P energy: -34.097
tors. eta vs tors. theta energy: -60.037
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: 8, replica: 4
=====================================
Write number: 172
Temperature: 1.227778
Total energy: -924.501547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.501547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.102088 (E_RNA)
where:
Base-Base interactions energy: -669.058
where: short stacking energy: -259.322
Base-Backbone interact. energy: 1.629
local terms energy: -262.673302
where:
bonds (distance) C4'-P energy: -50.688
bonds (distance) P-C4' energy: -52.768
flat angles C4'-P-C4' energy: -50.124
flat angles P-C4'-P energy: -36.533
tors. eta vs tors. theta energy: -72.560
Dist. restrs. and SS energy: 5.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 172
Temperature: 1.288889
Total energy: -865.192119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.192119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.980096 (E_RNA)
where:
Base-Base interactions energy: -627.706
where: short stacking energy: -237.425
Base-Backbone interact. energy: -2.104
local terms energy: -240.169853
where:
bonds (distance) C4'-P energy: -44.409
bonds (distance) P-C4' energy: -50.988
flat angles C4'-P-C4' energy: -43.165
flat angles P-C4'-P energy: -36.855
tors. eta vs tors. theta energy: -64.752
Dist. restrs. and SS energy: 4.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -848.976509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.976509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.513726 (E_RNA)
where:
Base-Base interactions energy: -631.511
where: short stacking energy: -234.459
Base-Backbone interact. energy: 2.346
local terms energy: -221.349233
where:
bonds (distance) C4'-P energy: -38.665
bonds (distance) P-C4' energy: -42.521
flat angles C4'-P-C4' energy: -45.453
flat angles P-C4'-P energy: -33.478
tors. eta vs tors. theta energy: -61.232
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: 1, replica: 9
=====================================
Write number: 173
Temperature: 0.800000
Total energy: -1163.109504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.109504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.920931 (E_RNA)
where:
Base-Base interactions energy: -847.978
where: short stacking energy: -313.818
Base-Backbone interact. energy: -0.623
local terms energy: -315.319309
where:
bonds (distance) C4'-P energy: -65.156
bonds (distance) P-C4' energy: -59.686
flat angles C4'-P-C4' energy: -65.230
flat angles P-C4'-P energy: -48.306
tors. eta vs tors. theta energy: -76.942
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 173
Temperature: 0.861111
Total energy: -1130.929160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.929160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.590113 (E_RNA)
where:
Base-Base interactions energy: -813.461
where: short stacking energy: -308.556
Base-Backbone interact. energy: -0.711
local terms energy: -317.418111
where:
bonds (distance) C4'-P energy: -54.532
bonds (distance) P-C4' energy: -63.300
flat angles C4'-P-C4' energy: -67.248
flat angles P-C4'-P energy: -44.479
tors. eta vs tors. theta energy: -87.860
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 173
Temperature: 0.922222
Total energy: -1081.143020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.143020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.901836 (E_RNA)
where:
Base-Base interactions energy: -773.378
where: short stacking energy: -288.373
Base-Backbone interact. energy: -1.983
local terms energy: -306.541220
where:
bonds (distance) C4'-P energy: -55.062
bonds (distance) P-C4' energy: -58.201
flat angles C4'-P-C4' energy: -70.366
flat angles P-C4'-P energy: -37.060
tors. eta vs tors. theta energy: -85.852
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 173
Temperature: 0.983333
Total energy: -1040.905929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.905929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.897931 (E_RNA)
where:
Base-Base interactions energy: -753.188
where: short stacking energy: -283.229
Base-Backbone interact. energy: -1.048
local terms energy: -287.661728
where:
bonds (distance) C4'-P energy: -57.710
bonds (distance) P-C4' energy: -48.889
flat angles C4'-P-C4' energy: -56.414
flat angles P-C4'-P energy: -42.022
tors. eta vs tors. theta energy: -82.627
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 173
Temperature: 1.044444
Total energy: -1016.681408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.681408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.499047 (E_RNA)
where:
Base-Base interactions energy: -748.660
where: short stacking energy: -290.401
Base-Backbone interact. energy: -2.783
local terms energy: -270.056871
where:
bonds (distance) C4'-P energy: -49.398
bonds (distance) P-C4' energy: -41.742
flat angles C4'-P-C4' energy: -61.849
flat angles P-C4'-P energy: -39.512
tors. eta vs tors. theta energy: -77.555
Dist. restrs. and SS energy: 4.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 173
Temperature: 1.105556
Total energy: -979.022750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.022750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.312383 (E_RNA)
where:
Base-Base interactions energy: -709.506
where: short stacking energy: -267.969
Base-Backbone interact. energy: -0.984
local terms energy: -269.822360
where:
bonds (distance) C4'-P energy: -48.357
bonds (distance) P-C4' energy: -56.823
flat angles C4'-P-C4' energy: -63.397
flat angles P-C4'-P energy: -32.056
tors. eta vs tors. theta energy: -69.190
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 173
Temperature: 1.166667
Total energy: -973.923298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.923298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.048798 (E_RNA)
where:
Base-Base interactions energy: -705.994
where: short stacking energy: -263.286
Base-Backbone interact. energy: -1.849
local terms energy: -270.206077
where:
bonds (distance) C4'-P energy: -41.812
bonds (distance) P-C4' energy: -46.880
flat angles C4'-P-C4' energy: -64.938
flat angles P-C4'-P energy: -37.398
tors. eta vs tors. theta energy: -79.178
Dist. restrs. and SS energy: 4.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 173
Temperature: 1.227778
Total energy: -877.350724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.350724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.255917 (E_RNA)
where:
Base-Base interactions energy: -636.035
where: short stacking energy: -235.173
Base-Backbone interact. energy: 0.652
local terms energy: -245.872670
where:
bonds (distance) C4'-P energy: -43.987
bonds (distance) P-C4' energy: -56.323
flat angles C4'-P-C4' energy: -50.606
flat angles P-C4'-P energy: -36.277
tors. eta vs tors. theta energy: -58.680
Dist. restrs. and SS energy: 3.905 (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: 4
=====================================
Write number: 173
Temperature: 1.288889
Total energy: -922.350236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.350236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.862444 (E_RNA)
where:
Base-Base interactions energy: -666.535
where: short stacking energy: -253.919
Base-Backbone interact. energy: 0.295
local terms energy: -258.622346
where:
bonds (distance) C4'-P energy: -53.632
bonds (distance) P-C4' energy: -47.420
flat angles C4'-P-C4' energy: -54.445
flat angles P-C4'-P energy: -32.561
tors. eta vs tors. theta energy: -70.565
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: 10, replica: 7
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -877.283352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.283352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.050116 (E_RNA)
where:
Base-Base interactions energy: -643.210
where: short stacking energy: -248.258
Base-Backbone interact. energy: -3.208
local terms energy: -237.632256
where:
bonds (distance) C4'-P energy: -52.480
bonds (distance) P-C4' energy: -38.660
flat angles C4'-P-C4' energy: -45.357
flat angles P-C4'-P energy: -33.820
tors. eta vs tors. theta energy: -67.316
Dist. restrs. and SS energy: 6.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 174
Temperature: 0.800000
Total energy: -1137.163684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.163684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.850855 (E_RNA)
where:
Base-Base interactions energy: -835.604
where: short stacking energy: -326.637
Base-Backbone interact. energy: -1.216
local terms energy: -303.031345
where:
bonds (distance) C4'-P energy: -59.215
bonds (distance) P-C4' energy: -59.957
flat angles C4'-P-C4' energy: -68.672
flat angles P-C4'-P energy: -36.020
tors. eta vs tors. theta energy: -79.168
Dist. restrs. and SS energy: 2.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 174
Temperature: 0.861111
Total energy: -1120.425223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.425223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.789429 (E_RNA)
where:
Base-Base interactions energy: -803.839
where: short stacking energy: -308.443
Base-Backbone interact. energy: -1.164
local terms energy: -315.786482
where:
bonds (distance) C4'-P energy: -62.614
bonds (distance) P-C4' energy: -59.116
flat angles C4'-P-C4' energy: -67.625
flat angles P-C4'-P energy: -39.670
tors. eta vs tors. theta energy: -86.763
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: 2
=====================================
Write number: 174
Temperature: 0.922222
Total energy: -1057.174069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.174069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.933085 (E_RNA)
where:
Base-Base interactions energy: -773.593
where: short stacking energy: -298.160
Base-Backbone interact. energy: -1.485
local terms energy: -282.855515
where:
bonds (distance) C4'-P energy: -48.195
bonds (distance) P-C4' energy: -51.506
flat angles C4'-P-C4' energy: -60.346
flat angles P-C4'-P energy: -41.037
tors. eta vs tors. theta energy: -81.771
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 174
Temperature: 0.983333
Total energy: -1051.276867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.276867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.620716 (E_RNA)
where:
Base-Base interactions energy: -746.111
where: short stacking energy: -288.451
Base-Backbone interact. energy: -1.703
local terms energy: -304.807275
where:
bonds (distance) C4'-P energy: -61.089
bonds (distance) P-C4' energy: -58.732
flat angles C4'-P-C4' energy: -55.607
flat angles P-C4'-P energy: -47.978
tors. eta vs tors. theta energy: -81.401
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: 5, replica: 6
=====================================
Write number: 174
Temperature: 1.044444
Total energy: -1020.037220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.037220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.693405 (E_RNA)
where:
Base-Base interactions energy: -723.992
where: short stacking energy: -288.382
Base-Backbone interact. energy: -1.833
local terms energy: -298.868027
where:
bonds (distance) C4'-P energy: -49.544
bonds (distance) P-C4' energy: -55.978
flat angles C4'-P-C4' energy: -64.605
flat angles P-C4'-P energy: -44.758
tors. eta vs tors. theta energy: -83.983
Dist. restrs. and SS energy: 4.656 (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: 10
=====================================
Write number: 174
Temperature: 1.105556
Total energy: -975.971153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.971153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.390327 (E_RNA)
where:
Base-Base interactions energy: -706.700
where: short stacking energy: -268.541
Base-Backbone interact. energy: 0.867
local terms energy: -273.557330
where:
bonds (distance) C4'-P energy: -51.817
bonds (distance) P-C4' energy: -58.266
flat angles C4'-P-C4' energy: -59.719
flat angles P-C4'-P energy: -31.450
tors. eta vs tors. theta energy: -72.307
Dist. restrs. and SS energy: 3.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 174
Temperature: 1.166667
Total energy: -914.576407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.576407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.270770 (E_RNA)
where:
Base-Base interactions energy: -662.656
where: short stacking energy: -259.791
Base-Backbone interact. energy: -2.421
local terms energy: -252.193262
where:
bonds (distance) C4'-P energy: -49.087
bonds (distance) P-C4' energy: -50.917
flat angles C4'-P-C4' energy: -58.754
flat angles P-C4'-P energy: -26.217
tors. eta vs tors. theta energy: -67.218
Dist. restrs. and SS energy: 2.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 174
Temperature: 1.227778
Total energy: -968.304846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.304846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.324527 (E_RNA)
where:
Base-Base interactions energy: -718.124
where: short stacking energy: -266.762
Base-Backbone interact. energy: -2.153
local terms energy: -250.048349
where:
bonds (distance) C4'-P energy: -46.873
bonds (distance) P-C4' energy: -48.859
flat angles C4'-P-C4' energy: -56.562
flat angles P-C4'-P energy: -34.089
tors. eta vs tors. theta energy: -63.666
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: 9, replica: 4
=====================================
Write number: 174
Temperature: 1.288889
Total energy: -907.504238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.504238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.311343 (E_RNA)
where:
Base-Base interactions energy: -663.983
where: short stacking energy: -248.455
Base-Backbone interact. energy: 0.764
local terms energy: -250.092446
where:
bonds (distance) C4'-P energy: -43.200
bonds (distance) P-C4' energy: -49.432
flat angles C4'-P-C4' energy: -53.470
flat angles P-C4'-P energy: -32.013
tors. eta vs tors. theta energy: -71.978
Dist. restrs. and SS energy: 5.807 (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: 7
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -857.313018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.313018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.818057 (E_RNA)
where:
Base-Base interactions energy: -622.248
where: short stacking energy: -224.213
Base-Backbone interact. energy: 5.960
local terms energy: -245.530139
where:
bonds (distance) C4'-P energy: -43.016
bonds (distance) P-C4' energy: -46.595
flat angles C4'-P-C4' energy: -53.171
flat angles P-C4'-P energy: -36.346
tors. eta vs tors. theta energy: -66.403
Dist. restrs. and SS energy: 4.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 175
Temperature: 0.800000
Total energy: -1154.897707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.897707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.619751 (E_RNA)
where:
Base-Base interactions energy: -854.590
where: short stacking energy: -317.163
Base-Backbone interact. energy: 0.664
local terms energy: -303.694074
where:
bonds (distance) C4'-P energy: -68.130
bonds (distance) P-C4' energy: -60.023
flat angles C4'-P-C4' energy: -59.793
flat angles P-C4'-P energy: -36.808
tors. eta vs tors. theta energy: -78.940
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: 2, replica: 5
=====================================
Write number: 175
Temperature: 0.861111
Total energy: -1124.099973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.099973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.354440 (E_RNA)
where:
Base-Base interactions energy: -808.195
where: short stacking energy: -300.250
Base-Backbone interact. energy: 1.868
local terms energy: -318.027132
where:
bonds (distance) C4'-P energy: -63.011
bonds (distance) P-C4' energy: -53.187
flat angles C4'-P-C4' energy: -64.212
flat angles P-C4'-P energy: -49.659
tors. eta vs tors. theta energy: -87.958
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 175
Temperature: 0.922222
Total energy: -1077.797074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.797074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.336726 (E_RNA)
where:
Base-Base interactions energy: -770.124
where: short stacking energy: -289.453
Base-Backbone interact. energy: -0.376
local terms energy: -307.837152
where:
bonds (distance) C4'-P energy: -47.895
bonds (distance) P-C4' energy: -63.245
flat angles C4'-P-C4' energy: -67.774
flat angles P-C4'-P energy: -46.677
tors. eta vs tors. theta energy: -82.247
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: 1
=====================================
Write number: 175
Temperature: 0.983333
Total energy: -1052.581934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.581934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.655395 (E_RNA)
where:
Base-Base interactions energy: -766.556
where: short stacking energy: -295.954
Base-Backbone interact. energy: -3.706
local terms energy: -284.394071
where:
bonds (distance) C4'-P energy: -48.532
bonds (distance) P-C4' energy: -61.582
flat angles C4'-P-C4' energy: -55.388
flat angles P-C4'-P energy: -39.573
tors. eta vs tors. theta energy: -79.319
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: 5, replica: 6
=====================================
Write number: 175
Temperature: 1.044444
Total energy: -1005.390258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.390258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.681415 (E_RNA)
where:
Base-Base interactions energy: -728.893
where: short stacking energy: -289.259
Base-Backbone interact. energy: 1.213
local terms energy: -283.002236
where:
bonds (distance) C4'-P energy: -53.662
bonds (distance) P-C4' energy: -46.852
flat angles C4'-P-C4' energy: -54.298
flat angles P-C4'-P energy: -47.116
tors. eta vs tors. theta energy: -81.073
Dist. restrs. and SS energy: 5.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 175
Temperature: 1.105556
Total energy: -937.101142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.101142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.816337 (E_RNA)
where:
Base-Base interactions energy: -681.622
where: short stacking energy: -255.858
Base-Backbone interact. energy: -2.323
local terms energy: -256.871079
where:
bonds (distance) C4'-P energy: -54.439
bonds (distance) P-C4' energy: -55.994
flat angles C4'-P-C4' energy: -48.157
flat angles P-C4'-P energy: -31.846
tors. eta vs tors. theta energy: -66.436
Dist. restrs. and SS energy: 3.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 175
Temperature: 1.166667
Total energy: -974.230362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.230362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.496143 (E_RNA)
where:
Base-Base interactions energy: -698.136
where: short stacking energy: -267.518
Base-Backbone interact. energy: -3.069
local terms energy: -274.290836
where:
bonds (distance) C4'-P energy: -56.896
bonds (distance) P-C4' energy: -52.892
flat angles C4'-P-C4' energy: -58.744
flat angles P-C4'-P energy: -38.595
tors. eta vs tors. theta energy: -67.165
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 175
Temperature: 1.227778
Total energy: -925.247651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.247651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.340405 (E_RNA)
where:
Base-Base interactions energy: -666.354
where: short stacking energy: -249.930
Base-Backbone interact. energy: -1.091
local terms energy: -261.895925
where:
bonds (distance) C4'-P energy: -48.091
bonds (distance) P-C4' energy: -47.514
flat angles C4'-P-C4' energy: -62.845
flat angles P-C4'-P energy: -37.883
tors. eta vs tors. theta energy: -65.562
Dist. restrs. and SS energy: 4.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 175
Temperature: 1.288889
Total energy: -918.094066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.094066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.427024 (E_RNA)
where:
Base-Base interactions energy: -674.856
where: short stacking energy: -253.294
Base-Backbone interact. energy: -3.100
local terms energy: -244.471329
where:
bonds (distance) C4'-P energy: -39.553
bonds (distance) P-C4' energy: -55.454
flat angles C4'-P-C4' energy: -47.878
flat angles P-C4'-P energy: -33.348
tors. eta vs tors. theta energy: -68.239
Dist. restrs. and SS energy: 4.333 (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: 7
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -837.965699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.965699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.750632 (E_RNA)
where:
Base-Base interactions energy: -612.380
where: short stacking energy: -232.919
Base-Backbone interact. energy: -0.604
local terms energy: -228.767294
where:
bonds (distance) C4'-P energy: -28.629
bonds (distance) P-C4' energy: -40.863
flat angles C4'-P-C4' energy: -57.270
flat angles P-C4'-P energy: -34.780
tors. eta vs tors. theta energy: -67.225
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: 5
=====================================
Write number: 176
Temperature: 0.800000
Total energy: -1168.970799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.970799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.630234 (E_RNA)
where:
Base-Base interactions energy: -841.973
where: short stacking energy: -317.233
Base-Backbone interact. energy: -0.700
local terms energy: -326.956776
where:
bonds (distance) C4'-P energy: -66.587
bonds (distance) P-C4' energy: -61.539
flat angles C4'-P-C4' energy: -69.983
flat angles P-C4'-P energy: -39.797
tors. eta vs tors. theta energy: -89.050
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 176
Temperature: 0.861111
Total energy: -1144.375760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.375760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.788581 (E_RNA)
where:
Base-Base interactions energy: -832.511
where: short stacking energy: -313.412
Base-Backbone interact. energy: -1.031
local terms energy: -312.246467
where:
bonds (distance) C4'-P energy: -52.911
bonds (distance) P-C4' energy: -65.617
flat angles C4'-P-C4' energy: -67.376
flat angles P-C4'-P energy: -43.185
tors. eta vs tors. theta energy: -83.158
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: 3, replica: 2
=====================================
Write number: 176
Temperature: 0.922222
Total energy: -1087.538929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.538929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.789340 (E_RNA)
where:
Base-Base interactions energy: -792.887
where: short stacking energy: -300.004
Base-Backbone interact. energy: 5.642
local terms energy: -300.544169
where:
bonds (distance) C4'-P energy: -56.163
bonds (distance) P-C4' energy: -53.454
flat angles C4'-P-C4' energy: -66.939
flat angles P-C4'-P energy: -39.375
tors. eta vs tors. theta energy: -84.614
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 176
Temperature: 0.983333
Total energy: -1037.820085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.820085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.346936 (E_RNA)
where:
Base-Base interactions energy: -748.975
where: short stacking energy: -290.847
Base-Backbone interact. energy: -0.826
local terms energy: -289.546494
where:
bonds (distance) C4'-P energy: -52.977
bonds (distance) P-C4' energy: -62.259
flat angles C4'-P-C4' energy: -63.549
flat angles P-C4'-P energy: -41.079
tors. eta vs tors. theta energy: -69.682
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: 5, replica: 6
=====================================
Write number: 176
Temperature: 1.044444
Total energy: -1014.250376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.250376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.571960 (E_RNA)
where:
Base-Base interactions energy: -735.456
where: short stacking energy: -291.658
Base-Backbone interact. energy: -0.450
local terms energy: -283.665756
where:
bonds (distance) C4'-P energy: -55.695
bonds (distance) P-C4' energy: -54.935
flat angles C4'-P-C4' energy: -59.480
flat angles P-C4'-P energy: -37.696
tors. eta vs tors. theta energy: -75.859
Dist. restrs. and SS energy: 5.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 176
Temperature: 1.105556
Total energy: -954.576319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.576319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.687555 (E_RNA)
where:
Base-Base interactions energy: -678.315
where: short stacking energy: -260.182
Base-Backbone interact. energy: -0.220
local terms energy: -281.152487
where:
bonds (distance) C4'-P energy: -58.830
bonds (distance) P-C4' energy: -54.624
flat angles C4'-P-C4' energy: -65.811
flat angles P-C4'-P energy: -31.867
tors. eta vs tors. theta energy: -70.019
Dist. restrs. and SS energy: 5.111 (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: 176
Temperature: 1.166667
Total energy: -965.346928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.346928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.139929 (E_RNA)
where:
Base-Base interactions energy: -703.272
where: short stacking energy: -259.100
Base-Backbone interact. energy: -0.333
local terms energy: -264.534917
where:
bonds (distance) C4'-P energy: -37.949
bonds (distance) P-C4' energy: -60.317
flat angles C4'-P-C4' energy: -60.293
flat angles P-C4'-P energy: -39.285
tors. eta vs tors. theta energy: -66.692
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: 4
=====================================
Write number: 176
Temperature: 1.227778
Total energy: -939.993467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.993467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.402994 (E_RNA)
where:
Base-Base interactions energy: -675.118
where: short stacking energy: -264.872
Base-Backbone interact. energy: -0.627
local terms energy: -274.657959
where:
bonds (distance) C4'-P energy: -44.343
bonds (distance) P-C4' energy: -53.784
flat angles C4'-P-C4' energy: -53.923
flat angles P-C4'-P energy: -44.694
tors. eta vs tors. theta energy: -77.913
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: 3
=====================================
Write number: 176
Temperature: 1.288889
Total energy: -917.480897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.480897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.130027 (E_RNA)
where:
Base-Base interactions energy: -681.583
where: short stacking energy: -250.433
Base-Backbone interact. energy: -2.525
local terms energy: -235.022135
where:
bonds (distance) C4'-P energy: -39.975
bonds (distance) P-C4' energy: -48.236
flat angles C4'-P-C4' energy: -45.443
flat angles P-C4'-P energy: -37.239
tors. eta vs tors. theta energy: -64.130
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -865.937018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.937018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.728587 (E_RNA)
where:
Base-Base interactions energy: -652.145
where: short stacking energy: -245.686
Base-Backbone interact. energy: 7.908
local terms energy: -223.491697
where:
bonds (distance) C4'-P energy: -40.301
bonds (distance) P-C4' energy: -37.465
flat angles C4'-P-C4' energy: -52.494
flat angles P-C4'-P energy: -24.310
tors. eta vs tors. theta energy: -68.922
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: 1, replica: 5
=====================================
Write number: 177
Temperature: 0.800000
Total energy: -1150.152568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.152568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.525624 (E_RNA)
where:
Base-Base interactions energy: -835.746
where: short stacking energy: -318.534
Base-Backbone interact. energy: 0.216
local terms energy: -314.996287
where:
bonds (distance) C4'-P energy: -56.847
bonds (distance) P-C4' energy: -54.619
flat angles C4'-P-C4' energy: -72.160
flat angles P-C4'-P energy: -43.451
tors. eta vs tors. theta energy: -87.920
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: 9
=====================================
Write number: 177
Temperature: 0.861111
Total energy: -1136.718019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.718019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.994377 (E_RNA)
where:
Base-Base interactions energy: -835.422
where: short stacking energy: -298.541
Base-Backbone interact. energy: -2.280
local terms energy: -301.291971
where:
bonds (distance) C4'-P energy: -53.048
bonds (distance) P-C4' energy: -59.208
flat angles C4'-P-C4' energy: -67.444
flat angles P-C4'-P energy: -45.021
tors. eta vs tors. theta energy: -76.572
Dist. restrs. and SS energy: 2.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 177
Temperature: 0.922222
Total energy: -1083.802312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.802312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.493929 (E_RNA)
where:
Base-Base interactions energy: -772.926
where: short stacking energy: -296.220
Base-Backbone interact. energy: 0.697
local terms energy: -312.264719
where:
bonds (distance) C4'-P energy: -51.526
bonds (distance) P-C4' energy: -62.327
flat angles C4'-P-C4' energy: -67.368
flat angles P-C4'-P energy: -38.060
tors. eta vs tors. theta energy: -92.983
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: 4, replica: 1
=====================================
Write number: 177
Temperature: 0.983333
Total energy: -1038.425258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.425258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.655049 (E_RNA)
where:
Base-Base interactions energy: -750.414
where: short stacking energy: -293.938
Base-Backbone interact. energy: -0.542
local terms energy: -289.698089
where:
bonds (distance) C4'-P energy: -55.035
bonds (distance) P-C4' energy: -59.720
flat angles C4'-P-C4' energy: -64.922
flat angles P-C4'-P energy: -35.119
tors. eta vs tors. theta energy: -74.902
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 177
Temperature: 1.044444
Total energy: -1004.937714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.937714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.471181 (E_RNA)
where:
Base-Base interactions energy: -727.893
where: short stacking energy: -283.991
Base-Backbone interact. energy: 2.134
local terms energy: -282.712645
where:
bonds (distance) C4'-P energy: -54.607
bonds (distance) P-C4' energy: -59.050
flat angles C4'-P-C4' energy: -52.320
flat angles P-C4'-P energy: -40.004
tors. eta vs tors. theta energy: -76.732
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: 6, replica: 10
=====================================
Write number: 177
Temperature: 1.105556
Total energy: -970.069725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.069725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.506863 (E_RNA)
where:
Base-Base interactions energy: -682.468
where: short stacking energy: -262.349
Base-Backbone interact. energy: -1.922
local terms energy: -287.116792
where:
bonds (distance) C4'-P energy: -57.259
bonds (distance) P-C4' energy: -56.463
flat angles C4'-P-C4' energy: -66.388
flat angles P-C4'-P energy: -37.719
tors. eta vs tors. theta energy: -69.288
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 177
Temperature: 1.166667
Total energy: -928.102345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.102345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.503818 (E_RNA)
where:
Base-Base interactions energy: -651.841
where: short stacking energy: -273.116
Base-Backbone interact. energy: -2.418
local terms energy: -283.244466
where:
bonds (distance) C4'-P energy: -56.250
bonds (distance) P-C4' energy: -50.969
flat angles C4'-P-C4' energy: -62.136
flat angles P-C4'-P energy: -41.327
tors. eta vs tors. theta energy: -72.562
Dist. restrs. and SS energy: 9.401 (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: 4
=====================================
Write number: 177
Temperature: 1.227778
Total energy: -946.231352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.231352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.178034 (E_RNA)
where:
Base-Base interactions energy: -686.022
where: short stacking energy: -272.658
Base-Backbone interact. energy: 0.672
local terms energy: -264.827204
where:
bonds (distance) C4'-P energy: -46.778
bonds (distance) P-C4' energy: -47.536
flat angles C4'-P-C4' energy: -62.088
flat angles P-C4'-P energy: -41.452
tors. eta vs tors. theta energy: -66.973
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: 9, replica: 3
=====================================
Write number: 177
Temperature: 1.288889
Total energy: -924.867782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.867782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.704266 (E_RNA)
where:
Base-Base interactions energy: -683.688
where: short stacking energy: -259.110
Base-Backbone interact. energy: -1.292
local terms energy: -241.723994
where:
bonds (distance) C4'-P energy: -35.371
bonds (distance) P-C4' energy: -50.307
flat angles C4'-P-C4' energy: -54.449
flat angles P-C4'-P energy: -34.124
tors. eta vs tors. theta energy: -67.472
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -885.029909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.029909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.890672 (E_RNA)
where:
Base-Base interactions energy: -635.860
where: short stacking energy: -243.367
Base-Backbone interact. energy: -4.092
local terms energy: -249.939320
where:
bonds (distance) C4'-P energy: -41.343
bonds (distance) P-C4' energy: -44.191
flat angles C4'-P-C4' energy: -58.170
flat angles P-C4'-P energy: -39.745
tors. eta vs tors. theta energy: -66.490
Dist. restrs. and SS energy: 4.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 178
Temperature: 0.800000
Total energy: -1172.919911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.919911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.273906 (E_RNA)
where:
Base-Base interactions energy: -859.378
where: short stacking energy: -302.493
Base-Backbone interact. energy: -1.306
local terms energy: -315.590386
where:
bonds (distance) C4'-P energy: -59.873
bonds (distance) P-C4' energy: -59.617
flat angles C4'-P-C4' energy: -68.546
flat angles P-C4'-P energy: -46.484
tors. eta vs tors. theta energy: -81.071
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: 2, replica: 5
=====================================
Write number: 178
Temperature: 0.861111
Total energy: -1139.896484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.896484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.543079 (E_RNA)
where:
Base-Base interactions energy: -827.955
where: short stacking energy: -319.959
Base-Backbone interact. energy: -0.874
local terms energy: -311.714609
where:
bonds (distance) C4'-P energy: -57.987
bonds (distance) P-C4' energy: -62.873
flat angles C4'-P-C4' energy: -67.437
flat angles P-C4'-P energy: -36.617
tors. eta vs tors. theta energy: -86.801
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 178
Temperature: 0.922222
Total energy: -1076.706527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.706527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.540749 (E_RNA)
where:
Base-Base interactions energy: -778.980
where: short stacking energy: -295.794
Base-Backbone interact. energy: -0.130
local terms energy: -298.430545
where:
bonds (distance) C4'-P energy: -50.872
bonds (distance) P-C4' energy: -58.547
flat angles C4'-P-C4' energy: -67.925
flat angles P-C4'-P energy: -36.591
tors. eta vs tors. theta energy: -84.495
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 178
Temperature: 0.983333
Total energy: -1030.872546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.872546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.173186 (E_RNA)
where:
Base-Base interactions energy: -753.183
where: short stacking energy: -295.574
Base-Backbone interact. energy: -2.395
local terms energy: -276.594839
where:
bonds (distance) C4'-P energy: -47.438
bonds (distance) P-C4' energy: -54.564
flat angles C4'-P-C4' energy: -59.701
flat angles P-C4'-P energy: -41.752
tors. eta vs tors. theta energy: -73.140
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 178
Temperature: 1.044444
Total energy: -1012.911874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.911874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.968183 (E_RNA)
where:
Base-Base interactions energy: -747.896
where: short stacking energy: -296.612
Base-Backbone interact. energy: -2.433
local terms energy: -267.639335
where:
bonds (distance) C4'-P energy: -43.055
bonds (distance) P-C4' energy: -39.871
flat angles C4'-P-C4' energy: -62.538
flat angles P-C4'-P energy: -42.615
tors. eta vs tors. theta energy: -79.561
Dist. restrs. and SS energy: 5.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 178
Temperature: 1.105556
Total energy: -966.058232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.058232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.176737 (E_RNA)
where:
Base-Base interactions energy: -692.912
where: short stacking energy: -259.127
Base-Backbone interact. energy: -2.392
local terms energy: -272.872530
where:
bonds (distance) C4'-P energy: -50.706
bonds (distance) P-C4' energy: -54.212
flat angles C4'-P-C4' energy: -59.870
flat angles P-C4'-P energy: -42.057
tors. eta vs tors. theta energy: -66.027
Dist. restrs. and SS energy: 2.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 178
Temperature: 1.166667
Total energy: -946.863709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.863709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.539201 (E_RNA)
where:
Base-Base interactions energy: -674.541
where: short stacking energy: -263.535
Base-Backbone interact. energy: -1.133
local terms energy: -275.865112
where:
bonds (distance) C4'-P energy: -51.927
bonds (distance) P-C4' energy: -54.518
flat angles C4'-P-C4' energy: -57.126
flat angles P-C4'-P energy: -36.472
tors. eta vs tors. theta energy: -75.822
Dist. restrs. and SS energy: 4.675 (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: 8
=====================================
Write number: 178
Temperature: 1.227778
Total energy: -877.241974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.241974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.582488 (E_RNA)
where:
Base-Base interactions energy: -621.698
where: short stacking energy: -240.825
Base-Backbone interact. energy: -1.600
local terms energy: -259.284054
where:
bonds (distance) C4'-P energy: -47.908
bonds (distance) P-C4' energy: -38.830
flat angles C4'-P-C4' energy: -66.355
flat angles P-C4'-P energy: -43.281
tors. eta vs tors. theta energy: -62.910
Dist. restrs. and SS energy: 5.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 178
Temperature: 1.288889
Total energy: -863.455262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.455262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.748583 (E_RNA)
where:
Base-Base interactions energy: -618.458
where: short stacking energy: -242.644
Base-Backbone interact. energy: 2.786
local terms energy: -257.076995
where:
bonds (distance) C4'-P energy: -58.469
bonds (distance) P-C4' energy: -63.370
flat angles C4'-P-C4' energy: -41.430
flat angles P-C4'-P energy: -31.362
tors. eta vs tors. theta energy: -62.446
Dist. restrs. and SS energy: 9.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -904.702306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.702306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.484783 (E_RNA)
where:
Base-Base interactions energy: -655.498
where: short stacking energy: -253.407
Base-Backbone interact. energy: 5.020
local terms energy: -259.006152
where:
bonds (distance) C4'-P energy: -53.194
bonds (distance) P-C4' energy: -43.938
flat angles C4'-P-C4' energy: -60.793
flat angles P-C4'-P energy: -32.623
tors. eta vs tors. theta energy: -68.458
Dist. restrs. and SS energy: 4.782 (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: 9
=====================================
Write number: 179
Temperature: 0.800000
Total energy: -1145.007088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.007088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.311819 (E_RNA)
where:
Base-Base interactions energy: -829.466
where: short stacking energy: -306.947
Base-Backbone interact. energy: -0.159
local terms energy: -315.686756
where:
bonds (distance) C4'-P energy: -61.586
bonds (distance) P-C4' energy: -63.747
flat angles C4'-P-C4' energy: -67.639
flat angles P-C4'-P energy: -44.048
tors. eta vs tors. theta energy: -78.667
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: 5
=====================================
Write number: 179
Temperature: 0.861111
Total energy: -1148.050219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.050219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.704405 (E_RNA)
where:
Base-Base interactions energy: -827.913
where: short stacking energy: -314.668
Base-Backbone interact. energy: -1.079
local terms energy: -319.712677
where:
bonds (distance) C4'-P energy: -55.438
bonds (distance) P-C4' energy: -66.348
flat angles C4'-P-C4' energy: -65.114
flat angles P-C4'-P energy: -41.960
tors. eta vs tors. theta energy: -90.853
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 179
Temperature: 0.922222
Total energy: -1063.725660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.725660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.536186 (E_RNA)
where:
Base-Base interactions energy: -764.967
where: short stacking energy: -291.298
Base-Backbone interact. energy: -0.082
local terms energy: -299.487957
where:
bonds (distance) C4'-P energy: -58.455
bonds (distance) P-C4' energy: -49.258
flat angles C4'-P-C4' energy: -68.777
flat angles P-C4'-P energy: -43.799
tors. eta vs tors. theta energy: -79.199
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 179
Temperature: 0.983333
Total energy: -1048.770705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.770705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.740905 (E_RNA)
where:
Base-Base interactions energy: -743.189
where: short stacking energy: -286.540
Base-Backbone interact. energy: 0.482
local terms energy: -307.033260
where:
bonds (distance) C4'-P energy: -55.180
bonds (distance) P-C4' energy: -62.360
flat angles C4'-P-C4' energy: -65.890
flat angles P-C4'-P energy: -40.742
tors. eta vs tors. theta energy: -82.861
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 179
Temperature: 1.044444
Total energy: -1023.677251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.677251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.325250 (E_RNA)
where:
Base-Base interactions energy: -745.424
where: short stacking energy: -287.322
Base-Backbone interact. energy: 0.410
local terms energy: -283.311289
where:
bonds (distance) C4'-P energy: -54.651
bonds (distance) P-C4' energy: -51.260
flat angles C4'-P-C4' energy: -58.669
flat angles P-C4'-P energy: -42.595
tors. eta vs tors. theta energy: -76.136
Dist. restrs. and SS energy: 4.648 (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: 10
=====================================
Write number: 179
Temperature: 1.105556
Total energy: -984.027636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.027636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.234132 (E_RNA)
where:
Base-Base interactions energy: -722.921
where: short stacking energy: -275.549
Base-Backbone interact. energy: -0.479
local terms energy: -261.834493
where:
bonds (distance) C4'-P energy: -49.284
bonds (distance) P-C4' energy: -39.951
flat angles C4'-P-C4' energy: -64.999
flat angles P-C4'-P energy: -37.254
tors. eta vs tors. theta energy: -70.347
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: 4
=====================================
Write number: 179
Temperature: 1.166667
Total energy: -935.635339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.635339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.102502 (E_RNA)
where:
Base-Base interactions energy: -682.650
where: short stacking energy: -269.614
Base-Backbone interact. energy: 3.823
local terms energy: -263.275189
where:
bonds (distance) C4'-P energy: -52.937
bonds (distance) P-C4' energy: -49.181
flat angles C4'-P-C4' energy: -53.026
flat angles P-C4'-P energy: -32.809
tors. eta vs tors. theta energy: -75.321
Dist. restrs. and SS energy: 6.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 179
Temperature: 1.227778
Total energy: -902.402386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.402386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.801508 (E_RNA)
where:
Base-Base interactions energy: -640.055
where: short stacking energy: -247.795
Base-Backbone interact. energy: -0.656
local terms energy: -264.090630
where:
bonds (distance) C4'-P energy: -55.460
bonds (distance) P-C4' energy: -49.587
flat angles C4'-P-C4' energy: -60.600
flat angles P-C4'-P energy: -38.307
tors. eta vs tors. theta energy: -60.137
Dist. restrs. and SS energy: 2.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 179
Temperature: 1.288889
Total energy: -854.908461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.908461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.784683 (E_RNA)
where:
Base-Base interactions energy: -630.525
where: short stacking energy: -234.904
Base-Backbone interact. energy: -1.664
local terms energy: -238.595780
where:
bonds (distance) C4'-P energy: -50.212
bonds (distance) P-C4' energy: -51.217
flat angles C4'-P-C4' energy: -48.270
flat angles P-C4'-P energy: -31.396
tors. eta vs tors. theta energy: -57.501
Dist. restrs. and SS energy: 15.876 (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: 3
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -883.867510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.867510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.144995 (E_RNA)
where:
Base-Base interactions energy: -647.906
where: short stacking energy: -238.002
Base-Backbone interact. energy: 4.254
local terms energy: -247.493188
where:
bonds (distance) C4'-P energy: -49.034
bonds (distance) P-C4' energy: -43.953
flat angles C4'-P-C4' energy: -42.898
flat angles P-C4'-P energy: -46.085
tors. eta vs tors. theta energy: -65.523
Dist. restrs. and SS energy: 7.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 180
Temperature: 0.800000
Total energy: -1170.371580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.371580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.249592 (E_RNA)
where:
Base-Base interactions energy: -847.759
where: short stacking energy: -327.589
Base-Backbone interact. energy: -0.859
local terms energy: -322.631556
where:
bonds (distance) C4'-P energy: -63.813
bonds (distance) P-C4' energy: -63.462
flat angles C4'-P-C4' energy: -65.301
flat angles P-C4'-P energy: -39.558
tors. eta vs tors. theta energy: -90.498
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 180
Temperature: 0.861111
Total energy: -1106.008610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.008610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.443760 (E_RNA)
where:
Base-Base interactions energy: -809.118
where: short stacking energy: -298.877
Base-Backbone interact. energy: -1.236
local terms energy: -296.089298
where:
bonds (distance) C4'-P energy: -53.920
bonds (distance) P-C4' energy: -62.505
flat angles C4'-P-C4' energy: -57.800
flat angles P-C4'-P energy: -46.723
tors. eta vs tors. theta energy: -75.142
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 180
Temperature: 0.922222
Total energy: -1085.020305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.020305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.512204 (E_RNA)
where:
Base-Base interactions energy: -786.282
where: short stacking energy: -307.614
Base-Backbone interact. energy: 0.713
local terms energy: -306.943869
where:
bonds (distance) C4'-P energy: -57.665
bonds (distance) P-C4' energy: -68.807
flat angles C4'-P-C4' energy: -61.409
flat angles P-C4'-P energy: -41.404
tors. eta vs tors. theta energy: -77.660
Dist. restrs. and SS energy: 7.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 180
Temperature: 0.983333
Total energy: -1032.542918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.542918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.028812 (E_RNA)
where:
Base-Base interactions energy: -746.256
where: short stacking energy: -289.546
Base-Backbone interact. energy: 0.578
local terms energy: -288.350842
where:
bonds (distance) C4'-P energy: -52.757
bonds (distance) P-C4' energy: -56.314
flat angles C4'-P-C4' energy: -58.898
flat angles P-C4'-P energy: -36.992
tors. eta vs tors. theta energy: -83.389
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 180
Temperature: 1.044444
Total energy: -1005.132969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.132969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.151429 (E_RNA)
where:
Base-Base interactions energy: -727.922
where: short stacking energy: -277.119
Base-Backbone interact. energy: -0.946
local terms energy: -277.283662
where:
bonds (distance) C4'-P energy: -54.432
bonds (distance) P-C4' energy: -58.105
flat angles C4'-P-C4' energy: -67.215
flat angles P-C4'-P energy: -32.423
tors. eta vs tors. theta energy: -65.108
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: 6, replica: 6
=====================================
Write number: 180
Temperature: 1.105556
Total energy: -999.320626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.320626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.292645 (E_RNA)
where:
Base-Base interactions energy: -712.109
where: short stacking energy: -269.469
Base-Backbone interact. energy: -0.704
local terms energy: -288.479820
where:
bonds (distance) C4'-P energy: -53.495
bonds (distance) P-C4' energy: -56.978
flat angles C4'-P-C4' energy: -65.291
flat angles P-C4'-P energy: -36.705
tors. eta vs tors. theta energy: -76.011
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 180
Temperature: 1.166667
Total energy: -924.005266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.005266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.568489 (E_RNA)
where:
Base-Base interactions energy: -664.381
where: short stacking energy: -244.480
Base-Backbone interact. energy: -1.120
local terms energy: -263.066715
where:
bonds (distance) C4'-P energy: -52.696
bonds (distance) P-C4' energy: -54.326
flat angles C4'-P-C4' energy: -56.250
flat angles P-C4'-P energy: -30.400
tors. eta vs tors. theta energy: -69.394
Dist. restrs. and SS energy: 4.563 (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: 8
=====================================
Write number: 180
Temperature: 1.227778
Total energy: -904.891336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.891336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.781096 (E_RNA)
where:
Base-Base interactions energy: -653.205
where: short stacking energy: -257.751
Base-Backbone interact. energy: 0.138
local terms energy: -255.713684
where:
bonds (distance) C4'-P energy: -46.406
bonds (distance) P-C4' energy: -42.329
flat angles C4'-P-C4' energy: -58.772
flat angles P-C4'-P energy: -37.116
tors. eta vs tors. theta energy: -71.090
Dist. restrs. and SS energy: 3.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 180
Temperature: 1.288889
Total energy: -894.470368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.470368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.432832 (E_RNA)
where:
Base-Base interactions energy: -663.492
where: short stacking energy: -248.652
Base-Backbone interact. energy: -1.747
local terms energy: -236.194396
where:
bonds (distance) C4'-P energy: -34.594
bonds (distance) P-C4' energy: -42.917
flat angles C4'-P-C4' energy: -53.005
flat angles P-C4'-P energy: -35.758
tors. eta vs tors. theta energy: -69.920
Dist. restrs. and SS energy: 6.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -866.469774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.469774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.129032 (E_RNA)
where:
Base-Base interactions energy: -620.938
where: short stacking energy: -227.783
Base-Backbone interact. energy: -1.530
local terms energy: -248.660293
where:
bonds (distance) C4'-P energy: -44.559
bonds (distance) P-C4' energy: -54.930
flat angles C4'-P-C4' energy: -48.558
flat angles P-C4'-P energy: -36.173
tors. eta vs tors. theta energy: -64.440
Dist. restrs. and SS energy: 4.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 181
Temperature: 0.800000
Total energy: -1153.284116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.284116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.114496 (E_RNA)
where:
Base-Base interactions energy: -835.248
where: short stacking energy: -314.833
Base-Backbone interact. energy: 0.313
local terms energy: -319.179326
where:
bonds (distance) C4'-P energy: -55.643
bonds (distance) P-C4' energy: -57.502
flat angles C4'-P-C4' energy: -66.371
flat angles P-C4'-P energy: -47.632
tors. eta vs tors. theta energy: -92.031
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: 9
=====================================
Write number: 181
Temperature: 0.861111
Total energy: -1104.921052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.921052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.214813 (E_RNA)
where:
Base-Base interactions energy: -815.077
where: short stacking energy: -290.829
Base-Backbone interact. energy: -0.827
local terms energy: -289.310592
where:
bonds (distance) C4'-P energy: -57.472
bonds (distance) P-C4' energy: -55.056
flat angles C4'-P-C4' energy: -62.025
flat angles P-C4'-P energy: -38.168
tors. eta vs tors. theta energy: -76.589
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 181
Temperature: 0.922222
Total energy: -1077.964072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.964072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.023917 (E_RNA)
where:
Base-Base interactions energy: -789.807
where: short stacking energy: -303.340
Base-Backbone interact. energy: -2.495
local terms energy: -292.722592
where:
bonds (distance) C4'-P energy: -61.871
bonds (distance) P-C4' energy: -56.761
flat angles C4'-P-C4' energy: -61.502
flat angles P-C4'-P energy: -33.484
tors. eta vs tors. theta energy: -79.104
Dist. restrs. and SS energy: 7.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 181
Temperature: 0.983333
Total energy: -1064.165869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.165869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.279557 (E_RNA)
where:
Base-Base interactions energy: -764.388
where: short stacking energy: -282.202
Base-Backbone interact. energy: -2.004
local terms energy: -298.887263
where:
bonds (distance) C4'-P energy: -51.308
bonds (distance) P-C4' energy: -53.943
flat angles C4'-P-C4' energy: -69.850
flat angles P-C4'-P energy: -43.396
tors. eta vs tors. theta energy: -80.389
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: 5, replica: 10
=====================================
Write number: 181
Temperature: 1.044444
Total energy: -1021.289880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.289880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.147565 (E_RNA)
where:
Base-Base interactions energy: -744.859
where: short stacking energy: -283.984
Base-Backbone interact. energy: -1.432
local terms energy: -276.856679
where:
bonds (distance) C4'-P energy: -44.649
bonds (distance) P-C4' energy: -57.924
flat angles C4'-P-C4' energy: -65.455
flat angles P-C4'-P energy: -34.734
tors. eta vs tors. theta energy: -74.094
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: 6, replica: 6
=====================================
Write number: 181
Temperature: 1.105556
Total energy: -1007.948292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.948292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.479613 (E_RNA)
where:
Base-Base interactions energy: -718.151
where: short stacking energy: -279.551
Base-Backbone interact. energy: -0.321
local terms energy: -294.007533
where:
bonds (distance) C4'-P energy: -53.993
bonds (distance) P-C4' energy: -59.013
flat angles C4'-P-C4' energy: -60.741
flat angles P-C4'-P energy: -48.201
tors. eta vs tors. theta energy: -72.059
Dist. restrs. and SS energy: 4.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 181
Temperature: 1.166667
Total energy: -950.041376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.041376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.364908 (E_RNA)
where:
Base-Base interactions energy: -695.614
where: short stacking energy: -262.837
Base-Backbone interact. energy: 0.707
local terms energy: -260.457587
where:
bonds (distance) C4'-P energy: -57.667
bonds (distance) P-C4' energy: -47.894
flat angles C4'-P-C4' energy: -59.975
flat angles P-C4'-P energy: -26.960
tors. eta vs tors. theta energy: -67.961
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: 8, replica: 3
=====================================
Write number: 181
Temperature: 1.227778
Total energy: -910.525961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.525961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.780800 (E_RNA)
where:
Base-Base interactions energy: -666.535
where: short stacking energy: -263.433
Base-Backbone interact. energy: -1.260
local terms energy: -247.986143
where:
bonds (distance) C4'-P energy: -50.724
bonds (distance) P-C4' energy: -41.483
flat angles C4'-P-C4' energy: -52.575
flat angles P-C4'-P energy: -29.514
tors. eta vs tors. theta energy: -73.690
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: 9, replica: 8
=====================================
Write number: 181
Temperature: 1.288889
Total energy: -865.912430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.912430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.696204 (E_RNA)
where:
Base-Base interactions energy: -628.350
where: short stacking energy: -234.961
Base-Backbone interact. energy: 3.361
local terms energy: -245.706748
where:
bonds (distance) C4'-P energy: -45.950
bonds (distance) P-C4' energy: -48.936
flat angles C4'-P-C4' energy: -57.416
flat angles P-C4'-P energy: -25.500
tors. eta vs tors. theta energy: -67.905
Dist. restrs. and SS energy: 4.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -847.426868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.426868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.099467 (E_RNA)
where:
Base-Base interactions energy: -619.694
where: short stacking energy: -226.508
Base-Backbone interact. energy: -1.895
local terms energy: -233.510577
where:
bonds (distance) C4'-P energy: -45.467
bonds (distance) P-C4' energy: -41.381
flat angles C4'-P-C4' energy: -49.008
flat angles P-C4'-P energy: -33.184
tors. eta vs tors. theta energy: -64.471
Dist. restrs. and SS energy: 7.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 182
Temperature: 0.800000
Total energy: -1145.882319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.882319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.088168 (E_RNA)
where:
Base-Base interactions energy: -828.693
where: short stacking energy: -321.254
Base-Backbone interact. energy: 0.581
local terms energy: -317.975896
where:
bonds (distance) C4'-P energy: -60.452
bonds (distance) P-C4' energy: -54.193
flat angles C4'-P-C4' energy: -67.660
flat angles P-C4'-P energy: -45.667
tors. eta vs tors. theta energy: -90.003
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 182
Temperature: 0.861111
Total energy: -1111.473839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.473839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.892895 (E_RNA)
where:
Base-Base interactions energy: -806.723
where: short stacking energy: -287.613
Base-Backbone interact. energy: -3.350
local terms energy: -301.819992
where:
bonds (distance) C4'-P energy: -49.873
bonds (distance) P-C4' energy: -61.456
flat angles C4'-P-C4' energy: -62.831
flat angles P-C4'-P energy: -54.170
tors. eta vs tors. theta energy: -73.490
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 182
Temperature: 0.922222
Total energy: -1079.059644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.059644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.680778 (E_RNA)
where:
Base-Base interactions energy: -772.088
where: short stacking energy: -287.950
Base-Backbone interact. energy: -1.058
local terms energy: -306.535426
where:
bonds (distance) C4'-P energy: -61.196
bonds (distance) P-C4' energy: -56.744
flat angles C4'-P-C4' energy: -72.468
flat angles P-C4'-P energy: -35.748
tors. eta vs tors. theta energy: -80.379
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 182
Temperature: 0.983333
Total energy: -1071.597931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.597931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.462920 (E_RNA)
where:
Base-Base interactions energy: -768.725
where: short stacking energy: -300.907
Base-Backbone interact. energy: -1.344
local terms energy: -309.394499
where:
bonds (distance) C4'-P energy: -57.789
bonds (distance) P-C4' energy: -54.297
flat angles C4'-P-C4' energy: -66.821
flat angles P-C4'-P energy: -48.775
tors. eta vs tors. theta energy: -81.713
Dist. restrs. and SS energy: 7.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 182
Temperature: 1.044444
Total energy: -1020.876753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.876753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.657910 (E_RNA)
where:
Base-Base interactions energy: -728.840
where: short stacking energy: -288.934
Base-Backbone interact. energy: -1.350
local terms energy: -294.468328
where:
bonds (distance) C4'-P energy: -50.237
bonds (distance) P-C4' energy: -47.452
flat angles C4'-P-C4' energy: -62.344
flat angles P-C4'-P energy: -45.927
tors. eta vs tors. theta energy: -88.509
Dist. restrs. and SS energy: 3.781 (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: 10
=====================================
Write number: 182
Temperature: 1.105556
Total energy: -972.824052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.824052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.152013 (E_RNA)
where:
Base-Base interactions energy: -706.397
where: short stacking energy: -270.679
Base-Backbone interact. energy: -2.116
local terms energy: -265.639199
where:
bonds (distance) C4'-P energy: -50.344
bonds (distance) P-C4' energy: -48.577
flat angles C4'-P-C4' energy: -61.085
flat angles P-C4'-P energy: -39.127
tors. eta vs tors. theta energy: -66.506
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: 4
=====================================
Write number: 182
Temperature: 1.166667
Total energy: -953.993423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.993423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.340021 (E_RNA)
where:
Base-Base interactions energy: -704.451
where: short stacking energy: -269.282
Base-Backbone interact. energy: -1.306
local terms energy: -249.583148
where:
bonds (distance) C4'-P energy: -45.344
bonds (distance) P-C4' energy: -42.542
flat angles C4'-P-C4' energy: -54.807
flat angles P-C4'-P energy: -39.812
tors. eta vs tors. theta energy: -67.077
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 182
Temperature: 1.227778
Total energy: -905.916100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.916100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.897402 (E_RNA)
where:
Base-Base interactions energy: -666.339
where: short stacking energy: -248.777
Base-Backbone interact. energy: 1.824
local terms energy: -256.382852
where:
bonds (distance) C4'-P energy: -48.849
bonds (distance) P-C4' energy: -49.188
flat angles C4'-P-C4' energy: -54.924
flat angles P-C4'-P energy: -35.328
tors. eta vs tors. theta energy: -68.094
Dist. restrs. and SS energy: 14.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 182
Temperature: 1.288889
Total energy: -889.602285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.602285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.466446 (E_RNA)
where:
Base-Base interactions energy: -652.132
where: short stacking energy: -250.813
Base-Backbone interact. energy: 4.630
local terms energy: -248.964055
where:
bonds (distance) C4'-P energy: -47.343
bonds (distance) P-C4' energy: -57.292
flat angles C4'-P-C4' energy: -55.319
flat angles P-C4'-P energy: -28.473
tors. eta vs tors. theta energy: -60.538
Dist. restrs. and SS energy: 6.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -824.427217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.427217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.424816 (E_RNA)
where:
Base-Base interactions energy: -583.299
where: short stacking energy: -233.045
Base-Backbone interact. energy: -1.088
local terms energy: -253.037251
where:
bonds (distance) C4'-P energy: -48.132
bonds (distance) P-C4' energy: -55.564
flat angles C4'-P-C4' energy: -52.018
flat angles P-C4'-P energy: -29.681
tors. eta vs tors. theta energy: -67.642
Dist. restrs. and SS energy: 12.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 183
Temperature: 0.800000
Total energy: -1150.809153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.809153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.286213 (E_RNA)
where:
Base-Base interactions energy: -834.314
where: short stacking energy: -312.125
Base-Backbone interact. energy: -0.233
local terms energy: -316.739255
where:
bonds (distance) C4'-P energy: -57.441
bonds (distance) P-C4' energy: -61.258
flat angles C4'-P-C4' energy: -67.833
flat angles P-C4'-P energy: -45.823
tors. eta vs tors. theta energy: -84.384
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: 9
=====================================
Write number: 183
Temperature: 0.861111
Total energy: -1120.778565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.778565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.245957 (E_RNA)
where:
Base-Base interactions energy: -817.986
where: short stacking energy: -302.163
Base-Backbone interact. energy: 0.306
local terms energy: -303.566340
where:
bonds (distance) C4'-P energy: -58.110
bonds (distance) P-C4' energy: -61.124
flat angles C4'-P-C4' energy: -63.397
flat angles P-C4'-P energy: -36.452
tors. eta vs tors. theta energy: -84.483
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 183
Temperature: 0.922222
Total energy: -1081.979543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.979543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.459915 (E_RNA)
where:
Base-Base interactions energy: -774.972
where: short stacking energy: -302.908
Base-Backbone interact. energy: -1.104
local terms energy: -306.383185
where:
bonds (distance) C4'-P energy: -67.025
bonds (distance) P-C4' energy: -55.996
flat angles C4'-P-C4' energy: -57.463
flat angles P-C4'-P energy: -40.748
tors. eta vs tors. theta energy: -85.151
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 183
Temperature: 0.983333
Total energy: -1047.507370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.507370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.680471 (E_RNA)
where:
Base-Base interactions energy: -768.338
where: short stacking energy: -292.801
Base-Backbone interact. energy: -0.185
local terms energy: -280.157455
where:
bonds (distance) C4'-P energy: -51.717
bonds (distance) P-C4' energy: -52.948
flat angles C4'-P-C4' energy: -56.770
flat angles P-C4'-P energy: -45.448
tors. eta vs tors. theta energy: -73.274
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 183
Temperature: 1.044444
Total energy: -1005.177818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.177818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.773303 (E_RNA)
where:
Base-Base interactions energy: -729.417
where: short stacking energy: -288.558
Base-Backbone interact. energy: -1.788
local terms energy: -278.569187
where:
bonds (distance) C4'-P energy: -57.427
bonds (distance) P-C4' energy: -48.151
flat angles C4'-P-C4' energy: -59.347
flat angles P-C4'-P energy: -37.029
tors. eta vs tors. theta energy: -76.615
Dist. restrs. and SS energy: 4.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 183
Temperature: 1.105556
Total energy: -989.296986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.296986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.030575 (E_RNA)
where:
Base-Base interactions energy: -708.852
where: short stacking energy: -272.035
Base-Backbone interact. energy: -1.458
local terms energy: -281.720781
where:
bonds (distance) C4'-P energy: -52.222
bonds (distance) P-C4' energy: -56.015
flat angles C4'-P-C4' energy: -62.576
flat angles P-C4'-P energy: -44.007
tors. eta vs tors. theta energy: -66.902
Dist. restrs. and SS energy: 2.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 183
Temperature: 1.166667
Total energy: -952.620842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.620842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.520428 (E_RNA)
where:
Base-Base interactions energy: -697.876
where: short stacking energy: -265.345
Base-Backbone interact. energy: 3.108
local terms energy: -265.752126
where:
bonds (distance) C4'-P energy: -36.543
bonds (distance) P-C4' energy: -58.341
flat angles C4'-P-C4' energy: -61.623
flat angles P-C4'-P energy: -36.821
tors. eta vs tors. theta energy: -72.425
Dist. restrs. and SS energy: 7.900 (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: 3
=====================================
Write number: 183
Temperature: 1.227778
Total energy: -928.532700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.532700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.859842 (E_RNA)
where:
Base-Base interactions energy: -679.815
where: short stacking energy: -255.176
Base-Backbone interact. energy: -0.843
local terms energy: -252.202412
where:
bonds (distance) C4'-P energy: -42.668
bonds (distance) P-C4' energy: -56.580
flat angles C4'-P-C4' energy: -51.615
flat angles P-C4'-P energy: -27.241
tors. eta vs tors. theta energy: -74.098
Dist. restrs. and SS energy: 4.327 (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: 7
=====================================
Write number: 183
Temperature: 1.288889
Total energy: -881.678385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.678385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.407810 (E_RNA)
where:
Base-Base interactions energy: -656.395
where: short stacking energy: -258.974
Base-Backbone interact. energy: -0.268
local terms energy: -231.744835
where:
bonds (distance) C4'-P energy: -37.845
bonds (distance) P-C4' energy: -40.139
flat angles C4'-P-C4' energy: -53.604
flat angles P-C4'-P energy: -33.263
tors. eta vs tors. theta energy: -66.894
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: 10, replica: 8
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -839.797794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.797794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.917286 (E_RNA)
where:
Base-Base interactions energy: -607.596
where: short stacking energy: -242.085
Base-Backbone interact. energy: 1.668
local terms energy: -238.989439
where:
bonds (distance) C4'-P energy: -42.770
bonds (distance) P-C4' energy: -40.700
flat angles C4'-P-C4' energy: -58.880
flat angles P-C4'-P energy: -32.760
tors. eta vs tors. theta energy: -63.879
Dist. restrs. and SS energy: 5.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 184
Temperature: 0.800000
Total energy: -1174.884453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.884453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.417126 (E_RNA)
where:
Base-Base interactions energy: -844.875
where: short stacking energy: -322.053
Base-Backbone interact. energy: -0.637
local terms energy: -329.904809
where:
bonds (distance) C4'-P energy: -63.823
bonds (distance) P-C4' energy: -68.897
flat angles C4'-P-C4' energy: -69.574
flat angles P-C4'-P energy: -40.273
tors. eta vs tors. theta energy: -87.338
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: 9
=====================================
Write number: 184
Temperature: 0.861111
Total energy: -1097.083429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.083429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.754418 (E_RNA)
where:
Base-Base interactions energy: -802.797
where: short stacking energy: -302.066
Base-Backbone interact. energy: -2.629
local terms energy: -292.327884
where:
bonds (distance) C4'-P energy: -55.127
bonds (distance) P-C4' energy: -56.605
flat angles C4'-P-C4' energy: -66.553
flat angles P-C4'-P energy: -39.039
tors. eta vs tors. theta energy: -75.003
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 184
Temperature: 0.922222
Total energy: -1071.799469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.799469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.264300 (E_RNA)
where:
Base-Base interactions energy: -770.165
where: short stacking energy: -291.390
Base-Backbone interact. energy: 0.360
local terms energy: -302.458725
where:
bonds (distance) C4'-P energy: -56.869
bonds (distance) P-C4' energy: -55.726
flat angles C4'-P-C4' energy: -59.711
flat angles P-C4'-P energy: -48.189
tors. eta vs tors. theta energy: -81.963
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 184
Temperature: 0.983333
Total energy: -1042.801078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.801078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.938752 (E_RNA)
where:
Base-Base interactions energy: -752.425
where: short stacking energy: -296.260
Base-Backbone interact. energy: -2.767
local terms energy: -293.746643
where:
bonds (distance) C4'-P energy: -59.149
bonds (distance) P-C4' energy: -48.625
flat angles C4'-P-C4' energy: -64.381
flat angles P-C4'-P energy: -45.875
tors. eta vs tors. theta energy: -75.716
Dist. restrs. and SS energy: 6.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 184
Temperature: 1.044444
Total energy: -999.685462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.685462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.183590 (E_RNA)
where:
Base-Base interactions energy: -721.765
where: short stacking energy: -280.316
Base-Backbone interact. energy: 3.413
local terms energy: -282.831821
where:
bonds (distance) C4'-P energy: -51.048
bonds (distance) P-C4' energy: -57.887
flat angles C4'-P-C4' energy: -54.249
flat angles P-C4'-P energy: -42.891
tors. eta vs tors. theta energy: -76.757
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 184
Temperature: 1.105556
Total energy: -1000.540210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.540210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.588830 (E_RNA)
where:
Base-Base interactions energy: -716.385
where: short stacking energy: -279.882
Base-Backbone interact. energy: -1.184
local terms energy: -285.019829
where:
bonds (distance) C4'-P energy: -48.810
bonds (distance) P-C4' energy: -52.421
flat angles C4'-P-C4' energy: -63.811
flat angles P-C4'-P energy: -43.689
tors. eta vs tors. theta energy: -76.290
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 184
Temperature: 1.166667
Total energy: -957.759102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.759102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.848801 (E_RNA)
where:
Base-Base interactions energy: -692.036
where: short stacking energy: -258.487
Base-Backbone interact. energy: -0.733
local terms energy: -267.079288
where:
bonds (distance) C4'-P energy: -44.100
bonds (distance) P-C4' energy: -56.327
flat angles C4'-P-C4' energy: -58.380
flat angles P-C4'-P energy: -40.801
tors. eta vs tors. theta energy: -67.473
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 184
Temperature: 1.227778
Total energy: -935.347922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.347922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.908113 (E_RNA)
where:
Base-Base interactions energy: -667.654
where: short stacking energy: -265.203
Base-Backbone interact. energy: 3.662
local terms energy: -274.915907
where:
bonds (distance) C4'-P energy: -55.020
bonds (distance) P-C4' energy: -54.229
flat angles C4'-P-C4' energy: -57.581
flat angles P-C4'-P energy: -44.814
tors. eta vs tors. theta energy: -63.272
Dist. restrs. and SS energy: 3.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 184
Temperature: 1.288889
Total energy: -887.275116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.275116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.817750 (E_RNA)
where:
Base-Base interactions energy: -655.355
where: short stacking energy: -240.588
Base-Backbone interact. energy: -2.432
local terms energy: -233.030167
where:
bonds (distance) C4'-P energy: -44.269
bonds (distance) P-C4' energy: -44.373
flat angles C4'-P-C4' energy: -45.323
flat angles P-C4'-P energy: -33.169
tors. eta vs tors. theta energy: -65.896
Dist. restrs. and SS energy: 3.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -843.512211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.512211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.133644 (E_RNA)
where:
Base-Base interactions energy: -619.068
where: short stacking energy: -238.734
Base-Backbone interact. energy: -0.104
local terms energy: -226.961593
where:
bonds (distance) C4'-P energy: -34.914
bonds (distance) P-C4' energy: -44.694
flat angles C4'-P-C4' energy: -54.906
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -67.828
Dist. restrs. and SS energy: 2.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 185
Temperature: 0.800000
Total energy: -1165.692211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.692211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.097445 (E_RNA)
where:
Base-Base interactions energy: -843.291
where: short stacking energy: -323.835
Base-Backbone interact. energy: -0.947
local terms energy: -321.859224
where:
bonds (distance) C4'-P energy: -59.539
bonds (distance) P-C4' energy: -59.450
flat angles C4'-P-C4' energy: -71.267
flat angles P-C4'-P energy: -41.315
tors. eta vs tors. theta energy: -90.289
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: 2, replica: 2
=====================================
Write number: 185
Temperature: 0.861111
Total energy: -1087.014264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.014264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.965648 (E_RNA)
where:
Base-Base interactions energy: -786.297
where: short stacking energy: -305.177
Base-Backbone interact. energy: 1.184
local terms energy: -302.852566
where:
bonds (distance) C4'-P energy: -53.328
bonds (distance) P-C4' energy: -55.536
flat angles C4'-P-C4' energy: -68.905
flat angles P-C4'-P energy: -46.221
tors. eta vs tors. theta energy: -78.862
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: 3, replica: 9
=====================================
Write number: 185
Temperature: 0.922222
Total energy: -1091.021310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.021310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.601282 (E_RNA)
where:
Base-Base interactions energy: -786.483
where: short stacking energy: -287.728
Base-Backbone interact. energy: -2.717
local terms energy: -302.401745
where:
bonds (distance) C4'-P energy: -54.388
bonds (distance) P-C4' energy: -61.110
flat angles C4'-P-C4' energy: -64.812
flat angles P-C4'-P energy: -44.580
tors. eta vs tors. theta energy: -77.513
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: 1
=====================================
Write number: 185
Temperature: 0.983333
Total energy: -1037.442623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.442623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.427432 (E_RNA)
where:
Base-Base interactions energy: -768.096
where: short stacking energy: -291.040
Base-Backbone interact. energy: -2.014
local terms energy: -271.316804
where:
bonds (distance) C4'-P energy: -44.323
bonds (distance) P-C4' energy: -50.689
flat angles C4'-P-C4' energy: -58.516
flat angles P-C4'-P energy: -41.170
tors. eta vs tors. theta energy: -76.619
Dist. restrs. and SS energy: 3.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 185
Temperature: 1.044444
Total energy: -1036.863451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.863451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.709491 (E_RNA)
where:
Base-Base interactions energy: -743.036
where: short stacking energy: -277.177
Base-Backbone interact. energy: -2.102
local terms energy: -292.570723
where:
bonds (distance) C4'-P energy: -53.048
bonds (distance) P-C4' energy: -63.853
flat angles C4'-P-C4' energy: -67.675
flat angles P-C4'-P energy: -42.158
tors. eta vs tors. theta energy: -65.837
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 185
Temperature: 1.105556
Total energy: -997.684588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.684588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.207681 (E_RNA)
where:
Base-Base interactions energy: -712.760
where: short stacking energy: -282.793
Base-Backbone interact. energy: -1.569
local terms energy: -288.879018
where:
bonds (distance) C4'-P energy: -55.838
bonds (distance) P-C4' energy: -54.203
flat angles C4'-P-C4' energy: -64.324
flat angles P-C4'-P energy: -36.990
tors. eta vs tors. theta energy: -77.523
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: 7, replica: 3
=====================================
Write number: 185
Temperature: 1.166667
Total energy: -955.597553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.597553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.519321 (E_RNA)
where:
Base-Base interactions energy: -697.100
where: short stacking energy: -259.109
Base-Backbone interact. energy: -1.464
local terms energy: -260.955846
where:
bonds (distance) C4'-P energy: -44.958
bonds (distance) P-C4' energy: -52.508
flat angles C4'-P-C4' energy: -59.352
flat angles P-C4'-P energy: -27.985
tors. eta vs tors. theta energy: -76.153
Dist. restrs. and SS energy: 3.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 185
Temperature: 1.227778
Total energy: -919.725038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.725038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.279307 (E_RNA)
where:
Base-Base interactions energy: -671.877
where: short stacking energy: -255.988
Base-Backbone interact. energy: 0.349
local terms energy: -249.750392
where:
bonds (distance) C4'-P energy: -43.282
bonds (distance) P-C4' energy: -44.317
flat angles C4'-P-C4' energy: -64.908
flat angles P-C4'-P energy: -34.084
tors. eta vs tors. theta energy: -63.159
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: 4
=====================================
Write number: 185
Temperature: 1.288889
Total energy: -905.907940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.907940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.941793 (E_RNA)
where:
Base-Base interactions energy: -662.234
where: short stacking energy: -253.933
Base-Backbone interact. energy: -1.170
local terms energy: -248.537179
where:
bonds (distance) C4'-P energy: -42.295
bonds (distance) P-C4' energy: -45.090
flat angles C4'-P-C4' energy: -49.238
flat angles P-C4'-P energy: -42.294
tors. eta vs tors. theta energy: -69.620
Dist. restrs. and SS energy: 6.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -834.263623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.263623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.679941 (E_RNA)
where:
Base-Base interactions energy: -611.543
where: short stacking energy: -224.001
Base-Backbone interact. energy: 1.334
local terms energy: -230.471173
where:
bonds (distance) C4'-P energy: -42.894
bonds (distance) P-C4' energy: -39.804
flat angles C4'-P-C4' energy: -52.075
flat angles P-C4'-P energy: -41.069
tors. eta vs tors. theta energy: -54.629
Dist. restrs. and SS energy: 6.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 186
Temperature: 0.800000
Total energy: -1156.425172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.425172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.888195 (E_RNA)
where:
Base-Base interactions energy: -830.709
where: short stacking energy: -317.716
Base-Backbone interact. energy: -1.545
local terms energy: -324.634607
where:
bonds (distance) C4'-P energy: -58.815
bonds (distance) P-C4' energy: -58.017
flat angles C4'-P-C4' energy: -73.917
flat angles P-C4'-P energy: -42.541
tors. eta vs tors. theta energy: -91.345
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: 2, replica: 2
=====================================
Write number: 186
Temperature: 0.861111
Total energy: -1100.710693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.710693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.339298 (E_RNA)
where:
Base-Base interactions energy: -785.195
where: short stacking energy: -304.941
Base-Backbone interact. energy: -1.055
local terms energy: -315.088995
where:
bonds (distance) C4'-P energy: -62.122
bonds (distance) P-C4' energy: -59.477
flat angles C4'-P-C4' energy: -64.764
flat angles P-C4'-P energy: -41.451
tors. eta vs tors. theta energy: -87.275
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 186
Temperature: 0.922222
Total energy: -1068.295138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.295138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.235906 (E_RNA)
where:
Base-Base interactions energy: -758.365
where: short stacking energy: -281.323
Base-Backbone interact. energy: -0.127
local terms energy: -311.743234
where:
bonds (distance) C4'-P energy: -58.109
bonds (distance) P-C4' energy: -59.955
flat angles C4'-P-C4' energy: -62.830
flat angles P-C4'-P energy: -49.551
tors. eta vs tors. theta energy: -81.298
Dist. restrs. and SS energy: 1.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 186
Temperature: 0.983333
Total energy: -1061.603256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.603256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.319730 (E_RNA)
where:
Base-Base interactions energy: -768.045
where: short stacking energy: -269.875
Base-Backbone interact. energy: 1.500
local terms energy: -295.774808
where:
bonds (distance) C4'-P energy: -60.478
bonds (distance) P-C4' energy: -47.407
flat angles C4'-P-C4' energy: -69.876
flat angles P-C4'-P energy: -47.152
tors. eta vs tors. theta energy: -70.861
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 186
Temperature: 1.044444
Total energy: -1004.825292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.825292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.539473 (E_RNA)
where:
Base-Base interactions energy: -717.223
where: short stacking energy: -276.367
Base-Backbone interact. energy: 1.122
local terms energy: -292.438859
where:
bonds (distance) C4'-P energy: -59.296
bonds (distance) P-C4' energy: -55.487
flat angles C4'-P-C4' energy: -63.143
flat angles P-C4'-P energy: -36.893
tors. eta vs tors. theta energy: -77.620
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: 6, replica: 10
=====================================
Write number: 186
Temperature: 1.105556
Total energy: -982.715556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.715556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.048235 (E_RNA)
where:
Base-Base interactions energy: -717.694
where: short stacking energy: -264.388
Base-Backbone interact. energy: 1.667
local terms energy: -269.021692
where:
bonds (distance) C4'-P energy: -55.451
bonds (distance) P-C4' energy: -50.467
flat angles C4'-P-C4' energy: -56.306
flat angles P-C4'-P energy: -38.163
tors. eta vs tors. theta energy: -68.635
Dist. restrs. and SS energy: 2.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 186
Temperature: 1.166667
Total energy: -934.739516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.739516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.665097 (E_RNA)
where:
Base-Base interactions energy: -662.250
where: short stacking energy: -255.599
Base-Backbone interact. energy: -3.761
local terms energy: -270.653762
where:
bonds (distance) C4'-P energy: -49.743
bonds (distance) P-C4' energy: -57.502
flat angles C4'-P-C4' energy: -53.446
flat angles P-C4'-P energy: -42.502
tors. eta vs tors. theta energy: -67.461
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: 3
=====================================
Write number: 186
Temperature: 1.227778
Total energy: -928.918450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.918450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.715102 (E_RNA)
where:
Base-Base interactions energy: -688.085
where: short stacking energy: -275.143
Base-Backbone interact. energy: 2.908
local terms energy: -245.537877
where:
bonds (distance) C4'-P energy: -55.130
bonds (distance) P-C4' energy: -46.103
flat angles C4'-P-C4' energy: -49.764
flat angles P-C4'-P energy: -29.317
tors. eta vs tors. theta energy: -65.225
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 186
Temperature: 1.288889
Total energy: -879.711401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.711401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.115009 (E_RNA)
where:
Base-Base interactions energy: -639.617
where: short stacking energy: -246.749
Base-Backbone interact. energy: 2.913
local terms energy: -250.410658
where:
bonds (distance) C4'-P energy: -40.050
bonds (distance) P-C4' energy: -63.926
flat angles C4'-P-C4' energy: -45.142
flat angles P-C4'-P energy: -31.637
tors. eta vs tors. theta energy: -69.656
Dist. restrs. and SS energy: 7.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -838.181948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.181948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.858568 (E_RNA)
where:
Base-Base interactions energy: -586.246
where: short stacking energy: -223.427
Base-Backbone interact. energy: -2.769
local terms energy: -253.844251
where:
bonds (distance) C4'-P energy: -52.090
bonds (distance) P-C4' energy: -47.859
flat angles C4'-P-C4' energy: -58.090
flat angles P-C4'-P energy: -37.793
tors. eta vs tors. theta energy: -58.013
Dist. restrs. and SS energy: 4.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 187
Temperature: 0.800000
Total energy: -1159.714783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.714783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.129275 (E_RNA)
where:
Base-Base interactions energy: -848.132
where: short stacking energy: -330.774
Base-Backbone interact. energy: -0.618
local terms energy: -311.380209
where:
bonds (distance) C4'-P energy: -56.079
bonds (distance) P-C4' energy: -58.279
flat angles C4'-P-C4' energy: -66.686
flat angles P-C4'-P energy: -34.409
tors. eta vs tors. theta energy: -95.926
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 187
Temperature: 0.861111
Total energy: -1111.803691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.803691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.108374 (E_RNA)
where:
Base-Base interactions energy: -799.429
where: short stacking energy: -306.827
Base-Backbone interact. energy: -1.675
local terms energy: -311.004425
where:
bonds (distance) C4'-P energy: -55.162
bonds (distance) P-C4' energy: -58.792
flat angles C4'-P-C4' energy: -66.227
flat angles P-C4'-P energy: -45.675
tors. eta vs tors. theta energy: -85.149
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 187
Temperature: 0.922222
Total energy: -1079.286451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.286451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.268041 (E_RNA)
where:
Base-Base interactions energy: -778.801
where: short stacking energy: -288.661
Base-Backbone interact. energy: -2.103
local terms energy: -300.364185
where:
bonds (distance) C4'-P energy: -63.525
bonds (distance) P-C4' energy: -54.445
flat angles C4'-P-C4' energy: -65.121
flat angles P-C4'-P energy: -38.124
tors. eta vs tors. theta energy: -79.149
Dist. restrs. and SS energy: 1.982 (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: 9
=====================================
Write number: 187
Temperature: 0.983333
Total energy: -1047.049789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.049789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.607931 (E_RNA)
where:
Base-Base interactions energy: -759.660
where: short stacking energy: -284.886
Base-Backbone interact. energy: -0.788
local terms energy: -287.159843
where:
bonds (distance) C4'-P energy: -57.744
bonds (distance) P-C4' energy: -56.161
flat angles C4'-P-C4' energy: -58.529
flat angles P-C4'-P energy: -42.759
tors. eta vs tors. theta energy: -71.967
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 187
Temperature: 1.044444
Total energy: -1019.737551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.737551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.862612 (E_RNA)
where:
Base-Base interactions energy: -740.330
where: short stacking energy: -280.034
Base-Backbone interact. energy: -0.607
local terms energy: -282.925534
where:
bonds (distance) C4'-P energy: -51.127
bonds (distance) P-C4' energy: -54.912
flat angles C4'-P-C4' energy: -60.997
flat angles P-C4'-P energy: -35.009
tors. eta vs tors. theta energy: -80.880
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: 6, replica: 10
=====================================
Write number: 187
Temperature: 1.105556
Total energy: -978.800021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.800021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.193955 (E_RNA)
where:
Base-Base interactions energy: -716.252
where: short stacking energy: -276.073
Base-Backbone interact. energy: 2.287
local terms energy: -267.228787
where:
bonds (distance) C4'-P energy: -51.756
bonds (distance) P-C4' energy: -50.480
flat angles C4'-P-C4' energy: -58.821
flat angles P-C4'-P energy: -43.580
tors. eta vs tors. theta energy: -62.592
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 187
Temperature: 1.166667
Total energy: -931.265002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.265002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.802040 (E_RNA)
where:
Base-Base interactions energy: -680.574
where: short stacking energy: -251.900
Base-Backbone interact. energy: -2.159
local terms energy: -250.069557
where:
bonds (distance) C4'-P energy: -43.886
bonds (distance) P-C4' energy: -45.077
flat angles C4'-P-C4' energy: -57.006
flat angles P-C4'-P energy: -33.395
tors. eta vs tors. theta energy: -70.706
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 187
Temperature: 1.227778
Total energy: -924.299235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.299235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.744744 (E_RNA)
where:
Base-Base interactions energy: -663.779
where: short stacking energy: -265.213
Base-Backbone interact. energy: -0.676
local terms energy: -266.290087
where:
bonds (distance) C4'-P energy: -43.119
bonds (distance) P-C4' energy: -58.105
flat angles C4'-P-C4' energy: -54.714
flat angles P-C4'-P energy: -41.963
tors. eta vs tors. theta energy: -68.388
Dist. restrs. and SS energy: 6.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 187
Temperature: 1.288889
Total energy: -909.258166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.258166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.723596 (E_RNA)
where:
Base-Base interactions energy: -635.130
where: short stacking energy: -242.512
Base-Backbone interact. energy: -1.355
local terms energy: -282.238960
where:
bonds (distance) C4'-P energy: -41.220
bonds (distance) P-C4' energy: -56.560
flat angles C4'-P-C4' energy: -58.048
flat angles P-C4'-P energy: -48.751
tors. eta vs tors. theta energy: -77.660
Dist. restrs. and SS energy: 9.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -837.980741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.980741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.083913 (E_RNA)
where:
Base-Base interactions energy: -613.521
where: short stacking energy: -239.363
Base-Backbone interact. energy: -2.682
local terms energy: -231.880676
where:
bonds (distance) C4'-P energy: -46.075
bonds (distance) P-C4' energy: -45.665
flat angles C4'-P-C4' energy: -44.340
flat angles P-C4'-P energy: -33.052
tors. eta vs tors. theta energy: -62.748
Dist. restrs. and SS energy: 10.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 188
Temperature: 0.800000
Total energy: -1162.932756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.932756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.228209 (E_RNA)
where:
Base-Base interactions energy: -846.383
where: short stacking energy: -320.417
Base-Backbone interact. energy: -0.643
local terms energy: -316.202254
where:
bonds (distance) C4'-P energy: -53.367
bonds (distance) P-C4' energy: -65.153
flat angles C4'-P-C4' energy: -72.712
flat angles P-C4'-P energy: -37.514
tors. eta vs tors. theta energy: -87.456
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: 2
=====================================
Write number: 188
Temperature: 0.861111
Total energy: -1087.765041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.765041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.467948 (E_RNA)
where:
Base-Base interactions energy: -758.635
where: short stacking energy: -289.062
Base-Backbone interact. energy: -1.150
local terms energy: -328.682075
where:
bonds (distance) C4'-P energy: -66.406
bonds (distance) P-C4' energy: -66.042
flat angles C4'-P-C4' energy: -73.734
flat angles P-C4'-P energy: -37.025
tors. eta vs tors. theta energy: -85.475
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: 9
=====================================
Write number: 188
Temperature: 0.922222
Total energy: -1088.641547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.641547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.512450 (E_RNA)
where:
Base-Base interactions energy: -786.603
where: short stacking energy: -289.237
Base-Backbone interact. energy: 1.778
local terms energy: -304.687105
where:
bonds (distance) C4'-P energy: -55.524
bonds (distance) P-C4' energy: -58.005
flat angles C4'-P-C4' energy: -67.888
flat angles P-C4'-P energy: -49.279
tors. eta vs tors. theta energy: -73.991
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: 1
=====================================
Write number: 188
Temperature: 0.983333
Total energy: -1047.874311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.874311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.435112 (E_RNA)
where:
Base-Base interactions energy: -768.628
where: short stacking energy: -294.810
Base-Backbone interact. energy: -1.707
local terms energy: -279.100269
where:
bonds (distance) C4'-P energy: -56.357
bonds (distance) P-C4' energy: -54.420
flat angles C4'-P-C4' energy: -59.273
flat angles P-C4'-P energy: -30.812
tors. eta vs tors. theta energy: -78.238
Dist. restrs. and SS energy: 1.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 188
Temperature: 1.044444
Total energy: -1019.135451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.135451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.065210 (E_RNA)
where:
Base-Base interactions energy: -734.296
where: short stacking energy: -280.175
Base-Backbone interact. energy: -0.772
local terms energy: -288.996956
where:
bonds (distance) C4'-P energy: -50.304
bonds (distance) P-C4' energy: -49.951
flat angles C4'-P-C4' energy: -63.604
flat angles P-C4'-P energy: -48.082
tors. eta vs tors. theta energy: -77.055
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: 6, replica: 10
=====================================
Write number: 188
Temperature: 1.105556
Total energy: -980.904330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.904330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.619232 (E_RNA)
where:
Base-Base interactions energy: -703.983
where: short stacking energy: -261.655
Base-Backbone interact. energy: -1.304
local terms energy: -277.331720
where:
bonds (distance) C4'-P energy: -60.408
bonds (distance) P-C4' energy: -50.777
flat angles C4'-P-C4' energy: -61.203
flat angles P-C4'-P energy: -40.655
tors. eta vs tors. theta energy: -64.288
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 188
Temperature: 1.166667
Total energy: -948.496173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.496173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.031275 (E_RNA)
where:
Base-Base interactions energy: -692.396
where: short stacking energy: -261.963
Base-Backbone interact. energy: -1.381
local terms energy: -256.254363
where:
bonds (distance) C4'-P energy: -44.920
bonds (distance) P-C4' energy: -62.218
flat angles C4'-P-C4' energy: -48.454
flat angles P-C4'-P energy: -31.215
tors. eta vs tors. theta energy: -69.448
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: 7
=====================================
Write number: 188
Temperature: 1.227778
Total energy: -887.225488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.225488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.706228 (E_RNA)
where:
Base-Base interactions energy: -647.440
where: short stacking energy: -252.616
Base-Backbone interact. energy: -1.402
local terms energy: -241.863926
where:
bonds (distance) C4'-P energy: -43.759
bonds (distance) P-C4' energy: -44.309
flat angles C4'-P-C4' energy: -53.731
flat angles P-C4'-P energy: -36.538
tors. eta vs tors. theta energy: -63.527
Dist. restrs. and SS energy: 3.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 188
Temperature: 1.288889
Total energy: -897.841948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.841948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.845902 (E_RNA)
where:
Base-Base interactions energy: -662.258
where: short stacking energy: -262.489
Base-Backbone interact. energy: 0.499
local terms energy: -241.087179
where:
bonds (distance) C4'-P energy: -38.768
bonds (distance) P-C4' energy: -43.424
flat angles C4'-P-C4' energy: -54.941
flat angles P-C4'-P energy: -35.947
tors. eta vs tors. theta energy: -68.007
Dist. restrs. and SS energy: 5.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -842.924453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.924453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.897731 (E_RNA)
where:
Base-Base interactions energy: -601.474
where: short stacking energy: -234.557
Base-Backbone interact. energy: -0.908
local terms energy: -246.516012
where:
bonds (distance) C4'-P energy: -46.495
bonds (distance) P-C4' energy: -54.356
flat angles C4'-P-C4' energy: -50.698
flat angles P-C4'-P energy: -28.215
tors. eta vs tors. theta energy: -66.753
Dist. restrs. and SS energy: 5.973 (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: 5
=====================================
Write number: 189
Temperature: 0.800000
Total energy: -1162.013358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.013358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.262994 (E_RNA)
where:
Base-Base interactions energy: -848.204
where: short stacking energy: -319.474
Base-Backbone interact. energy: -0.330
local terms energy: -313.729706
where:
bonds (distance) C4'-P energy: -61.659
bonds (distance) P-C4' energy: -61.409
flat angles C4'-P-C4' energy: -66.644
flat angles P-C4'-P energy: -42.081
tors. eta vs tors. theta energy: -81.936
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 189
Temperature: 0.861111
Total energy: -1112.275705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.275705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.762783 (E_RNA)
where:
Base-Base interactions energy: -795.218
where: short stacking energy: -305.470
Base-Backbone interact. energy: -1.135
local terms energy: -316.410530
where:
bonds (distance) C4'-P energy: -58.596
bonds (distance) P-C4' energy: -63.326
flat angles C4'-P-C4' energy: -66.576
flat angles P-C4'-P energy: -41.387
tors. eta vs tors. theta energy: -86.526
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: 9
=====================================
Write number: 189
Temperature: 0.922222
Total energy: -1095.991970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.991970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.561169 (E_RNA)
where:
Base-Base interactions energy: -798.811
where: short stacking energy: -293.744
Base-Backbone interact. energy: 1.387
local terms energy: -299.137632
where:
bonds (distance) C4'-P energy: -56.187
bonds (distance) P-C4' energy: -57.774
flat angles C4'-P-C4' energy: -60.713
flat angles P-C4'-P energy: -45.019
tors. eta vs tors. theta energy: -79.444
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: 6
=====================================
Write number: 189
Temperature: 0.983333
Total energy: -1040.722922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.722922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.866567 (E_RNA)
where:
Base-Base interactions energy: -765.076
where: short stacking energy: -291.502
Base-Backbone interact. energy: 0.933
local terms energy: -279.724052
where:
bonds (distance) C4'-P energy: -39.987
bonds (distance) P-C4' energy: -54.017
flat angles C4'-P-C4' energy: -63.828
flat angles P-C4'-P energy: -43.661
tors. eta vs tors. theta energy: -78.232
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: 1
=====================================
Write number: 189
Temperature: 1.044444
Total energy: -1019.186053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.186053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.668093 (E_RNA)
where:
Base-Base interactions energy: -746.216
where: short stacking energy: -284.880
Base-Backbone interact. energy: 2.251
local terms energy: -277.703241
where:
bonds (distance) C4'-P energy: -53.312
bonds (distance) P-C4' energy: -51.630
flat angles C4'-P-C4' energy: -55.116
flat angles P-C4'-P energy: -37.333
tors. eta vs tors. theta energy: -80.311
Dist. restrs. and SS energy: 2.482 (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: 10
=====================================
Write number: 189
Temperature: 1.105556
Total energy: -974.272497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.272497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.970394 (E_RNA)
where:
Base-Base interactions energy: -698.314
where: short stacking energy: -269.043
Base-Backbone interact. energy: -2.340
local terms energy: -275.317220
where:
bonds (distance) C4'-P energy: -48.977
bonds (distance) P-C4' energy: -53.601
flat angles C4'-P-C4' energy: -63.151
flat angles P-C4'-P energy: -39.163
tors. eta vs tors. theta energy: -70.426
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 189
Temperature: 1.166667
Total energy: -990.391622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.391622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.131449 (E_RNA)
where:
Base-Base interactions energy: -709.394
where: short stacking energy: -268.377
Base-Backbone interact. energy: -3.544
local terms energy: -283.193195
where:
bonds (distance) C4'-P energy: -55.201
bonds (distance) P-C4' energy: -50.288
flat angles C4'-P-C4' energy: -58.108
flat angles P-C4'-P energy: -45.248
tors. eta vs tors. theta energy: -74.347
Dist. restrs. and SS energy: 5.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 189
Temperature: 1.227778
Total energy: -912.243911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.243911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.643740 (E_RNA)
where:
Base-Base interactions energy: -661.335
where: short stacking energy: -250.330
Base-Backbone interact. energy: 1.265
local terms energy: -257.573428
where:
bonds (distance) C4'-P energy: -51.249
bonds (distance) P-C4' energy: -44.499
flat angles C4'-P-C4' energy: -62.669
flat angles P-C4'-P energy: -33.811
tors. eta vs tors. theta energy: -65.346
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: 9, replica: 7
=====================================
Write number: 189
Temperature: 1.288889
Total energy: -856.364389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.364389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.650793 (E_RNA)
where:
Base-Base interactions energy: -621.883
where: short stacking energy: -227.447
Base-Backbone interact. energy: -0.811
local terms energy: -236.957101
where:
bonds (distance) C4'-P energy: -40.865
bonds (distance) P-C4' energy: -46.688
flat angles C4'-P-C4' energy: -56.185
flat angles P-C4'-P energy: -32.420
tors. eta vs tors. theta energy: -60.799
Dist. restrs. and SS energy: 3.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -874.932849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.932849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.997094 (E_RNA)
where:
Base-Base interactions energy: -637.411
where: short stacking energy: -249.837
Base-Backbone interact. energy: 2.560
local terms energy: -243.146298
where:
bonds (distance) C4'-P energy: -47.725
bonds (distance) P-C4' energy: -39.275
flat angles C4'-P-C4' energy: -55.749
flat angles P-C4'-P energy: -32.335
tors. eta vs tors. theta energy: -68.062
Dist. restrs. and SS energy: 3.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 190
Temperature: 0.800000
Total energy: -1159.581974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.581974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.992659 (E_RNA)
where:
Base-Base interactions energy: -837.873
where: short stacking energy: -323.991
Base-Backbone interact. energy: -1.840
local terms energy: -320.280190
where:
bonds (distance) C4'-P energy: -60.791
bonds (distance) P-C4' energy: -59.671
flat angles C4'-P-C4' energy: -65.007
flat angles P-C4'-P energy: -49.262
tors. eta vs tors. theta energy: -85.550
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 190
Temperature: 0.861111
Total energy: -1098.927085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.927085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.035415 (E_RNA)
where:
Base-Base interactions energy: -786.990
where: short stacking energy: -303.929
Base-Backbone interact. energy: -0.841
local terms energy: -312.204079
where:
bonds (distance) C4'-P energy: -57.922
bonds (distance) P-C4' energy: -56.921
flat angles C4'-P-C4' energy: -72.261
flat angles P-C4'-P energy: -42.690
tors. eta vs tors. theta energy: -82.410
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: 3, replica: 9
=====================================
Write number: 190
Temperature: 0.922222
Total energy: -1096.130588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.130588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.707147 (E_RNA)
where:
Base-Base interactions energy: -809.443
where: short stacking energy: -296.382
Base-Backbone interact. energy: 0.363
local terms energy: -287.626781
where:
bonds (distance) C4'-P energy: -46.088
bonds (distance) P-C4' energy: -52.636
flat angles C4'-P-C4' energy: -65.108
flat angles P-C4'-P energy: -44.255
tors. eta vs tors. theta energy: -79.540
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: 6
=====================================
Write number: 190
Temperature: 0.983333
Total energy: -1051.592543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.592543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.141584 (E_RNA)
where:
Base-Base interactions energy: -748.035
where: short stacking energy: -282.367
Base-Backbone interact. energy: -2.383
local terms energy: -305.723682
where:
bonds (distance) C4'-P energy: -54.036
bonds (distance) P-C4' energy: -61.688
flat angles C4'-P-C4' energy: -64.523
flat angles P-C4'-P energy: -44.476
tors. eta vs tors. theta energy: -80.999
Dist. restrs. and SS energy: 4.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 190
Temperature: 1.044444
Total energy: -1020.019992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.019992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.706713 (E_RNA)
where:
Base-Base interactions energy: -738.696
where: short stacking energy: -276.691
Base-Backbone interact. energy: -2.996
local terms energy: -282.015211
where:
bonds (distance) C4'-P energy: -52.183
bonds (distance) P-C4' energy: -52.734
flat angles C4'-P-C4' energy: -63.070
flat angles P-C4'-P energy: -40.229
tors. eta vs tors. theta energy: -73.799
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: 6, replica: 10
=====================================
Write number: 190
Temperature: 1.105556
Total energy: -979.374294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.374294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.511650 (E_RNA)
where:
Base-Base interactions energy: -684.453
where: short stacking energy: -272.031
Base-Backbone interact. energy: 1.870
local terms energy: -297.928845
where:
bonds (distance) C4'-P energy: -43.946
bonds (distance) P-C4' energy: -59.911
flat angles C4'-P-C4' energy: -68.535
flat angles P-C4'-P energy: -52.445
tors. eta vs tors. theta energy: -73.092
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 190
Temperature: 1.166667
Total energy: -981.805367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.805367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.669133 (E_RNA)
where:
Base-Base interactions energy: -722.178
where: short stacking energy: -284.384
Base-Backbone interact. energy: -2.317
local terms energy: -261.174796
where:
bonds (distance) C4'-P energy: -53.131
bonds (distance) P-C4' energy: -52.451
flat angles C4'-P-C4' energy: -56.186
flat angles P-C4'-P energy: -28.099
tors. eta vs tors. theta energy: -71.308
Dist. restrs. and SS energy: 3.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 190
Temperature: 1.227778
Total energy: -910.413217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.413217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.077170 (E_RNA)
where:
Base-Base interactions energy: -638.750
where: short stacking energy: -252.970
Base-Backbone interact. energy: -0.718
local terms energy: -274.608704
where:
bonds (distance) C4'-P energy: -50.408
bonds (distance) P-C4' energy: -50.252
flat angles C4'-P-C4' energy: -66.628
flat angles P-C4'-P energy: -35.323
tors. eta vs tors. theta energy: -71.998
Dist. restrs. and SS energy: 3.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 190
Temperature: 1.288889
Total energy: -867.324371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.324371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.794159 (E_RNA)
where:
Base-Base interactions energy: -639.561
where: short stacking energy: -235.633
Base-Backbone interact. energy: 2.822
local terms energy: -234.055485
where:
bonds (distance) C4'-P energy: -40.967
bonds (distance) P-C4' energy: -51.198
flat angles C4'-P-C4' energy: -49.250
flat angles P-C4'-P energy: -35.188
tors. eta vs tors. theta energy: -57.452
Dist. restrs. and SS energy: 3.470 (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: 7
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -879.974063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.974063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.515334 (E_RNA)
where:
Base-Base interactions energy: -643.363
where: short stacking energy: -243.266
Base-Backbone interact. energy: -1.303
local terms energy: -239.849300
where:
bonds (distance) C4'-P energy: -44.881
bonds (distance) P-C4' energy: -46.982
flat angles C4'-P-C4' energy: -55.676
flat angles P-C4'-P energy: -31.744
tors. eta vs tors. theta energy: -60.567
Dist. restrs. and SS energy: 4.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 191
Temperature: 0.800000
Total energy: -1162.036063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.036063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.710310 (E_RNA)
where:
Base-Base interactions energy: -840.872
where: short stacking energy: -322.560
Base-Backbone interact. energy: -1.176
local terms energy: -320.662571
where:
bonds (distance) C4'-P energy: -63.664
bonds (distance) P-C4' energy: -70.179
flat angles C4'-P-C4' energy: -63.397
flat angles P-C4'-P energy: -32.380
tors. eta vs tors. theta energy: -91.043
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 191
Temperature: 0.861111
Total energy: -1104.345168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.345168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.643285 (E_RNA)
where:
Base-Base interactions energy: -810.979
where: short stacking energy: -295.333
Base-Backbone interact. energy: 1.932
local terms energy: -297.596625
where:
bonds (distance) C4'-P energy: -58.396
bonds (distance) P-C4' energy: -52.658
flat angles C4'-P-C4' energy: -67.582
flat angles P-C4'-P energy: -42.686
tors. eta vs tors. theta energy: -76.275
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: 3, replica: 2
=====================================
Write number: 191
Temperature: 0.922222
Total energy: -1069.842036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.842036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.464395 (E_RNA)
where:
Base-Base interactions energy: -769.212
where: short stacking energy: -297.857
Base-Backbone interact. energy: -1.355
local terms energy: -299.897562
where:
bonds (distance) C4'-P energy: -54.612
bonds (distance) P-C4' energy: -55.086
flat angles C4'-P-C4' energy: -68.096
flat angles P-C4'-P energy: -44.310
tors. eta vs tors. theta energy: -77.794
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 191
Temperature: 0.983333
Total energy: -1031.039847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.039847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.635076 (E_RNA)
where:
Base-Base interactions energy: -731.664
where: short stacking energy: -287.150
Base-Backbone interact. energy: -1.205
local terms energy: -300.766500
where:
bonds (distance) C4'-P energy: -56.333
bonds (distance) P-C4' energy: -50.689
flat angles C4'-P-C4' energy: -64.967
flat angles P-C4'-P energy: -45.088
tors. eta vs tors. theta energy: -83.689
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 191
Temperature: 1.044444
Total energy: -1031.924696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.924696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.995280 (E_RNA)
where:
Base-Base interactions energy: -762.997
where: short stacking energy: -286.353
Base-Backbone interact. energy: -2.164
local terms energy: -267.834019
where:
bonds (distance) C4'-P energy: -59.511
bonds (distance) P-C4' energy: -58.348
flat angles C4'-P-C4' energy: -48.641
flat angles P-C4'-P energy: -25.628
tors. eta vs tors. theta energy: -75.707
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 191
Temperature: 1.105556
Total energy: -989.096978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.096978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.033440 (E_RNA)
where:
Base-Base interactions energy: -710.751
where: short stacking energy: -270.203
Base-Backbone interact. energy: -1.663
local terms energy: -280.619539
where:
bonds (distance) C4'-P energy: -52.838
bonds (distance) P-C4' energy: -57.983
flat angles C4'-P-C4' energy: -58.658
flat angles P-C4'-P energy: -37.386
tors. eta vs tors. theta energy: -73.756
Dist. restrs. and SS energy: 3.936 (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: 10
=====================================
Write number: 191
Temperature: 1.166667
Total energy: -947.480235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.480235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.013068 (E_RNA)
where:
Base-Base interactions energy: -703.320
where: short stacking energy: -277.791
Base-Backbone interact. energy: -1.956
local terms energy: -244.736285
where:
bonds (distance) C4'-P energy: -39.118
bonds (distance) P-C4' energy: -44.070
flat angles C4'-P-C4' energy: -58.685
flat angles P-C4'-P energy: -37.627
tors. eta vs tors. theta energy: -65.236
Dist. restrs. and SS energy: 2.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 191
Temperature: 1.227778
Total energy: -908.290807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.290807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.656693 (E_RNA)
where:
Base-Base interactions energy: -671.126
where: short stacking energy: -252.892
Base-Backbone interact. energy: -0.440
local terms energy: -241.090494
where:
bonds (distance) C4'-P energy: -43.183
bonds (distance) P-C4' energy: -45.237
flat angles C4'-P-C4' energy: -56.221
flat angles P-C4'-P energy: -35.357
tors. eta vs tors. theta energy: -61.092
Dist. restrs. and SS energy: 4.366 (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: 8
=====================================
Write number: 191
Temperature: 1.288889
Total energy: -893.136487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.136487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.293414 (E_RNA)
where:
Base-Base interactions energy: -640.613
where: short stacking energy: -240.240
Base-Backbone interact. energy: -0.094
local terms energy: -255.586596
where:
bonds (distance) C4'-P energy: -49.701
bonds (distance) P-C4' energy: -51.236
flat angles C4'-P-C4' energy: -50.896
flat angles P-C4'-P energy: -39.425
tors. eta vs tors. theta energy: -64.328
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -887.654125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.654125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.991164 (E_RNA)
where:
Base-Base interactions energy: -645.137
where: short stacking energy: -243.645
Base-Backbone interact. energy: 2.336
local terms energy: -247.189944
where:
bonds (distance) C4'-P energy: -57.207
bonds (distance) P-C4' energy: -48.678
flat angles C4'-P-C4' energy: -45.699
flat angles P-C4'-P energy: -27.092
tors. eta vs tors. theta energy: -68.513
Dist. restrs. and SS energy: 2.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 192
Temperature: 0.800000
Total energy: -1165.597818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.597818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.261739 (E_RNA)
where:
Base-Base interactions energy: -837.880
where: short stacking energy: -311.616
Base-Backbone interact. energy: -0.321
local terms energy: -328.060246
where:
bonds (distance) C4'-P energy: -60.523
bonds (distance) P-C4' energy: -61.111
flat angles C4'-P-C4' energy: -76.443
flat angles P-C4'-P energy: -37.934
tors. eta vs tors. theta energy: -92.050
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: 9
=====================================
Write number: 192
Temperature: 0.861111
Total energy: -1097.477498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.477498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.858768 (E_RNA)
where:
Base-Base interactions energy: -789.206
where: short stacking energy: -300.595
Base-Backbone interact. energy: -1.058
local terms energy: -308.595323
where:
bonds (distance) C4'-P energy: -58.938
bonds (distance) P-C4' energy: -65.129
flat angles C4'-P-C4' energy: -61.112
flat angles P-C4'-P energy: -44.704
tors. eta vs tors. theta energy: -78.713
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: 192
Temperature: 0.922222
Total energy: -1057.060272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.060272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.869647 (E_RNA)
where:
Base-Base interactions energy: -751.854
where: short stacking energy: -290.271
Base-Backbone interact. energy: -1.301
local terms energy: -304.714847
where:
bonds (distance) C4'-P energy: -64.749
bonds (distance) P-C4' energy: -55.892
flat angles C4'-P-C4' energy: -68.357
flat angles P-C4'-P energy: -39.818
tors. eta vs tors. theta energy: -75.899
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 192
Temperature: 0.983333
Total energy: -1037.757297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.757297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.248794 (E_RNA)
where:
Base-Base interactions energy: -741.618
where: short stacking energy: -282.509
Base-Backbone interact. energy: -1.576
local terms energy: -298.054407
where:
bonds (distance) C4'-P energy: -55.507
bonds (distance) P-C4' energy: -52.273
flat angles C4'-P-C4' energy: -68.373
flat angles P-C4'-P energy: -45.468
tors. eta vs tors. theta energy: -76.433
Dist. restrs. and SS energy: 3.491 (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: 192
Temperature: 1.044444
Total energy: -1018.376950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.376950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.684905 (E_RNA)
where:
Base-Base interactions energy: -730.918
where: short stacking energy: -278.294
Base-Backbone interact. energy: -0.491
local terms energy: -289.275728
where:
bonds (distance) C4'-P energy: -56.066
bonds (distance) P-C4' energy: -51.663
flat angles C4'-P-C4' energy: -59.038
flat angles P-C4'-P energy: -39.542
tors. eta vs tors. theta energy: -82.966
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 192
Temperature: 1.105556
Total energy: -1020.628947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.628947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.498501 (E_RNA)
where:
Base-Base interactions energy: -747.929
where: short stacking energy: -280.049
Base-Backbone interact. energy: -0.891
local terms energy: -272.678650
where:
bonds (distance) C4'-P energy: -45.147
bonds (distance) P-C4' energy: -52.241
flat angles C4'-P-C4' energy: -66.812
flat angles P-C4'-P energy: -32.431
tors. eta vs tors. theta energy: -76.047
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 192
Temperature: 1.166667
Total energy: -956.147773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.147773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.380038 (E_RNA)
where:
Base-Base interactions energy: -691.923
where: short stacking energy: -271.698
Base-Backbone interact. energy: -2.523
local terms energy: -262.934354
where:
bonds (distance) C4'-P energy: -51.634
bonds (distance) P-C4' energy: -37.795
flat angles C4'-P-C4' energy: -62.386
flat angles P-C4'-P energy: -43.595
tors. eta vs tors. theta energy: -67.524
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: 8, replica: 4
=====================================
Write number: 192
Temperature: 1.227778
Total energy: -905.845239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.845239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.057240 (E_RNA)
where:
Base-Base interactions energy: -651.010
where: short stacking energy: -244.000
Base-Backbone interact. energy: -2.291
local terms energy: -260.756332
where:
bonds (distance) C4'-P energy: -40.377
bonds (distance) P-C4' energy: -60.445
flat angles C4'-P-C4' energy: -60.747
flat angles P-C4'-P energy: -32.547
tors. eta vs tors. theta energy: -66.641
Dist. restrs. and SS energy: 8.212 (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: 192
Temperature: 1.288889
Total energy: -883.164439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.164439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.383518 (E_RNA)
where:
Base-Base interactions energy: -648.788
where: short stacking energy: -245.430
Base-Backbone interact. energy: 0.304
local terms energy: -239.899916
where:
bonds (distance) C4'-P energy: -52.280
bonds (distance) P-C4' energy: -44.759
flat angles C4'-P-C4' energy: -55.034
flat angles P-C4'-P energy: -26.558
tors. eta vs tors. theta energy: -61.269
Dist. restrs. and SS energy: 5.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -875.688939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.688939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.107807 (E_RNA)
where:
Base-Base interactions energy: -635.325
where: short stacking energy: -243.059
Base-Backbone interact. energy: 1.439
local terms energy: -247.221794
where:
bonds (distance) C4'-P energy: -45.126
bonds (distance) P-C4' energy: -52.793
flat angles C4'-P-C4' energy: -52.148
flat angles P-C4'-P energy: -24.438
tors. eta vs tors. theta energy: -72.716
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: 5
=====================================
Write number: 193
Temperature: 0.800000
Total energy: -1168.742786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.742786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.429667 (E_RNA)
where:
Base-Base interactions energy: -851.604
where: short stacking energy: -325.978
Base-Backbone interact. energy: -0.827
local terms energy: -316.998890
where:
bonds (distance) C4'-P energy: -58.690
bonds (distance) P-C4' energy: -59.459
flat angles C4'-P-C4' energy: -66.350
flat angles P-C4'-P energy: -43.923
tors. eta vs tors. theta energy: -88.578
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 193
Temperature: 0.861111
Total energy: -1118.045779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.045779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.229460 (E_RNA)
where:
Base-Base interactions energy: -814.068
where: short stacking energy: -303.403
Base-Backbone interact. energy: 0.666
local terms energy: -305.827170
where:
bonds (distance) C4'-P energy: -52.668
bonds (distance) P-C4' energy: -66.021
flat angles C4'-P-C4' energy: -63.002
flat angles P-C4'-P energy: -46.077
tors. eta vs tors. theta energy: -78.061
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 193
Temperature: 0.922222
Total energy: -1061.611938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.611938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.144556 (E_RNA)
where:
Base-Base interactions energy: -763.244
where: short stacking energy: -284.761
Base-Backbone interact. energy: -0.687
local terms energy: -298.213727
where:
bonds (distance) C4'-P energy: -56.708
bonds (distance) P-C4' energy: -61.782
flat angles C4'-P-C4' energy: -60.938
flat angles P-C4'-P energy: -42.801
tors. eta vs tors. theta energy: -75.985
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: 193
Temperature: 0.983333
Total energy: -1060.330420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.330420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.024492 (E_RNA)
where:
Base-Base interactions energy: -773.116
where: short stacking energy: -289.223
Base-Backbone interact. energy: -2.412
local terms energy: -287.497270
where:
bonds (distance) C4'-P energy: -53.152
bonds (distance) P-C4' energy: -54.277
flat angles C4'-P-C4' energy: -57.365
flat angles P-C4'-P energy: -44.308
tors. eta vs tors. theta energy: -78.396
Dist. restrs. and SS energy: 2.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 193
Temperature: 1.044444
Total energy: -996.800294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.800294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.527372 (E_RNA)
where:
Base-Base interactions energy: -708.398
where: short stacking energy: -272.667
Base-Backbone interact. energy: -0.703
local terms energy: -291.426443
where:
bonds (distance) C4'-P energy: -56.773
bonds (distance) P-C4' energy: -56.332
flat angles C4'-P-C4' energy: -62.694
flat angles P-C4'-P energy: -44.474
tors. eta vs tors. theta energy: -71.154
Dist. restrs. and SS energy: 3.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 193
Temperature: 1.105556
Total energy: -971.186765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.186765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.951909 (E_RNA)
where:
Base-Base interactions energy: -692.127
where: short stacking energy: -263.172
Base-Backbone interact. energy: 2.044
local terms energy: -282.869384
where:
bonds (distance) C4'-P energy: -44.437
bonds (distance) P-C4' energy: -55.512
flat angles C4'-P-C4' energy: -66.645
flat angles P-C4'-P energy: -49.281
tors. eta vs tors. theta energy: -66.995
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 193
Temperature: 1.166667
Total energy: -969.102060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.102060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.575713 (E_RNA)
where:
Base-Base interactions energy: -708.554
where: short stacking energy: -266.768
Base-Backbone interact. energy: -0.447
local terms energy: -263.575524
where:
bonds (distance) C4'-P energy: -47.671
bonds (distance) P-C4' energy: -53.095
flat angles C4'-P-C4' energy: -55.353
flat angles P-C4'-P energy: -34.849
tors. eta vs tors. theta energy: -72.608
Dist. restrs. and SS energy: 3.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 193
Temperature: 1.227778
Total energy: -926.452437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.452437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.113571 (E_RNA)
where:
Base-Base interactions energy: -684.527
where: short stacking energy: -260.061
Base-Backbone interact. energy: -1.818
local terms energy: -252.768029
where:
bonds (distance) C4'-P energy: -41.416
bonds (distance) P-C4' energy: -47.866
flat angles C4'-P-C4' energy: -57.549
flat angles P-C4'-P energy: -34.420
tors. eta vs tors. theta energy: -71.517
Dist. restrs. and SS energy: 12.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 193
Temperature: 1.288889
Total energy: -849.829817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.829817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.686377 (E_RNA)
where:
Base-Base interactions energy: -614.241
where: short stacking energy: -219.030
Base-Backbone interact. energy: -2.569
local terms energy: -241.875558
where:
bonds (distance) C4'-P energy: -38.621
bonds (distance) P-C4' energy: -54.244
flat angles C4'-P-C4' energy: -49.016
flat angles P-C4'-P energy: -42.728
tors. eta vs tors. theta energy: -57.267
Dist. restrs. and SS energy: 8.857 (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: 7
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -861.295471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.295471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.384339 (E_RNA)
where:
Base-Base interactions energy: -626.309
where: short stacking energy: -226.012
Base-Backbone interact. energy: -4.340
local terms energy: -231.735559
where:
bonds (distance) C4'-P energy: -38.344
bonds (distance) P-C4' energy: -37.831
flat angles C4'-P-C4' energy: -54.506
flat angles P-C4'-P energy: -41.567
tors. eta vs tors. theta energy: -59.489
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: 1, replica: 5
=====================================
Write number: 194
Temperature: 0.800000
Total energy: -1159.667324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.667324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.047278 (E_RNA)
where:
Base-Base interactions energy: -840.945
where: short stacking energy: -305.774
Base-Backbone interact. energy: -1.126
local terms energy: -317.975963
where:
bonds (distance) C4'-P energy: -60.464
bonds (distance) P-C4' energy: -67.778
flat angles C4'-P-C4' energy: -62.818
flat angles P-C4'-P energy: -42.708
tors. eta vs tors. theta energy: -84.208
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 194
Temperature: 0.861111
Total energy: -1100.463375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.463375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.763925 (E_RNA)
where:
Base-Base interactions energy: -801.124
where: short stacking energy: -298.366
Base-Backbone interact. energy: -1.210
local terms energy: -299.430574
where:
bonds (distance) C4'-P energy: -59.382
bonds (distance) P-C4' energy: -58.747
flat angles C4'-P-C4' energy: -67.086
flat angles P-C4'-P energy: -40.503
tors. eta vs tors. theta energy: -73.714
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 194
Temperature: 0.922222
Total energy: -1077.093688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.093688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.015016 (E_RNA)
where:
Base-Base interactions energy: -770.181
where: short stacking energy: -299.089
Base-Backbone interact. energy: -0.868
local terms energy: -306.966451
where:
bonds (distance) C4'-P energy: -50.109
bonds (distance) P-C4' energy: -53.621
flat angles C4'-P-C4' energy: -71.817
flat angles P-C4'-P energy: -50.834
tors. eta vs tors. theta energy: -80.586
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: 4, replica: 2
=====================================
Write number: 194
Temperature: 0.983333
Total energy: -1048.255054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.255054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.186870 (E_RNA)
where:
Base-Base interactions energy: -748.742
where: short stacking energy: -292.470
Base-Backbone interact. energy: 0.934
local terms energy: -301.378635
where:
bonds (distance) C4'-P energy: -61.640
bonds (distance) P-C4' energy: -51.852
flat angles C4'-P-C4' energy: -67.504
flat angles P-C4'-P energy: -41.494
tors. eta vs tors. theta energy: -78.889
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 194
Temperature: 1.044444
Total energy: -1009.022639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.022639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.084283 (E_RNA)
where:
Base-Base interactions energy: -729.465
where: short stacking energy: -288.627
Base-Backbone interact. energy: -2.046
local terms energy: -280.573440
where:
bonds (distance) C4'-P energy: -41.638
bonds (distance) P-C4' energy: -53.126
flat angles C4'-P-C4' energy: -68.090
flat angles P-C4'-P energy: -44.413
tors. eta vs tors. theta energy: -73.307
Dist. restrs. and SS energy: 3.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 194
Temperature: 1.105556
Total energy: -972.556223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.556223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.989072 (E_RNA)
where:
Base-Base interactions energy: -696.972
where: short stacking energy: -262.038
Base-Backbone interact. energy: -2.528
local terms energy: -274.489297
where:
bonds (distance) C4'-P energy: -53.175
bonds (distance) P-C4' energy: -47.716
flat angles C4'-P-C4' energy: -61.951
flat angles P-C4'-P energy: -41.822
tors. eta vs tors. theta energy: -69.826
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 194
Temperature: 1.166667
Total energy: -967.375243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.375243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.011267 (E_RNA)
where:
Base-Base interactions energy: -700.309
where: short stacking energy: -270.024
Base-Backbone interact. energy: -1.365
local terms energy: -275.337220
where:
bonds (distance) C4'-P energy: -48.966
bonds (distance) P-C4' energy: -59.395
flat angles C4'-P-C4' energy: -47.607
flat angles P-C4'-P energy: -44.261
tors. eta vs tors. theta energy: -75.107
Dist. restrs. and SS energy: 9.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 194
Temperature: 1.227778
Total energy: -943.436578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.436578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.554971 (E_RNA)
where:
Base-Base interactions energy: -676.205
where: short stacking energy: -264.404
Base-Backbone interact. energy: -0.946
local terms energy: -271.404424
where:
bonds (distance) C4'-P energy: -41.143
bonds (distance) P-C4' energy: -58.699
flat angles C4'-P-C4' energy: -58.798
flat angles P-C4'-P energy: -42.138
tors. eta vs tors. theta energy: -70.626
Dist. restrs. and SS energy: 5.118 (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: 7
=====================================
Write number: 194
Temperature: 1.288889
Total energy: -894.687032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.687032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.053355 (E_RNA)
where:
Base-Base interactions energy: -643.937
where: short stacking energy: -233.574
Base-Backbone interact. energy: -2.270
local terms energy: -250.846249
where:
bonds (distance) C4'-P energy: -58.804
bonds (distance) P-C4' energy: -50.818
flat angles C4'-P-C4' energy: -48.145
flat angles P-C4'-P energy: -28.608
tors. eta vs tors. theta energy: -64.471
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -813.590648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.590648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.494158 (E_RNA)
where:
Base-Base interactions energy: -595.780
where: short stacking energy: -221.432
Base-Backbone interact. energy: -0.597
local terms energy: -221.117932
where:
bonds (distance) C4'-P energy: -50.047
bonds (distance) P-C4' energy: -35.143
flat angles C4'-P-C4' energy: -54.689
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -60.436
Dist. restrs. and SS energy: 3.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 195
Temperature: 0.800000
Total energy: -1153.500780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.500780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.689479 (E_RNA)
where:
Base-Base interactions energy: -836.763
where: short stacking energy: -313.423
Base-Backbone interact. energy: -1.701
local terms energy: -315.224881
where:
bonds (distance) C4'-P energy: -70.612
bonds (distance) P-C4' energy: -60.931
flat angles C4'-P-C4' energy: -60.207
flat angles P-C4'-P energy: -37.857
tors. eta vs tors. theta energy: -85.618
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 195
Temperature: 0.861111
Total energy: -1112.613272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.613272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.208328 (E_RNA)
where:
Base-Base interactions energy: -812.583
where: short stacking energy: -302.872
Base-Backbone interact. energy: 2.296
local terms energy: -302.921471
where:
bonds (distance) C4'-P energy: -47.538
bonds (distance) P-C4' energy: -64.876
flat angles C4'-P-C4' energy: -67.183
flat angles P-C4'-P energy: -45.951
tors. eta vs tors. theta energy: -77.374
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: 3, replica: 3
=====================================
Write number: 195
Temperature: 0.922222
Total energy: -1080.490645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.490645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.302158 (E_RNA)
where:
Base-Base interactions energy: -778.045
where: short stacking energy: -301.297
Base-Backbone interact. energy: -3.052
local terms energy: -300.205518
where:
bonds (distance) C4'-P energy: -49.740
bonds (distance) P-C4' energy: -59.793
flat angles C4'-P-C4' energy: -67.744
flat angles P-C4'-P energy: -41.861
tors. eta vs tors. theta energy: -81.067
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 195
Temperature: 0.983333
Total energy: -1072.384992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.384992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.699117 (E_RNA)
where:
Base-Base interactions energy: -774.349
where: short stacking energy: -300.931
Base-Backbone interact. energy: -1.031
local terms energy: -298.318196
where:
bonds (distance) C4'-P energy: -57.570
bonds (distance) P-C4' energy: -51.607
flat angles C4'-P-C4' energy: -71.319
flat angles P-C4'-P energy: -36.639
tors. eta vs tors. theta energy: -81.182
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 195
Temperature: 1.044444
Total energy: -1014.035545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.035545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.054924 (E_RNA)
where:
Base-Base interactions energy: -730.906
where: short stacking energy: -274.211
Base-Backbone interact. energy: -1.760
local terms energy: -287.388880
where:
bonds (distance) C4'-P energy: -61.216
bonds (distance) P-C4' energy: -47.506
flat angles C4'-P-C4' energy: -63.591
flat angles P-C4'-P energy: -38.681
tors. eta vs tors. theta energy: -76.395
Dist. restrs. and SS energy: 6.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 195
Temperature: 1.105556
Total energy: -987.965034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.965034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.036289 (E_RNA)
where:
Base-Base interactions energy: -718.986
where: short stacking energy: -268.761
Base-Backbone interact. energy: -3.216
local terms energy: -266.834960
where:
bonds (distance) C4'-P energy: -53.632
bonds (distance) P-C4' energy: -44.924
flat angles C4'-P-C4' energy: -56.267
flat angles P-C4'-P energy: -43.104
tors. eta vs tors. theta energy: -68.907
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 195
Temperature: 1.166667
Total energy: -964.064531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.064531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.473995 (E_RNA)
where:
Base-Base interactions energy: -714.300
where: short stacking energy: -283.783
Base-Backbone interact. energy: 1.086
local terms energy: -253.259853
where:
bonds (distance) C4'-P energy: -48.190
bonds (distance) P-C4' energy: -40.920
flat angles C4'-P-C4' energy: -54.985
flat angles P-C4'-P energy: -42.654
tors. eta vs tors. theta energy: -66.511
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: 8, replica: 4
=====================================
Write number: 195
Temperature: 1.227778
Total energy: -956.931711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.931711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.187840 (E_RNA)
where:
Base-Base interactions energy: -681.714
where: short stacking energy: -276.824
Base-Backbone interact. energy: -0.621
local terms energy: -278.852078
where:
bonds (distance) C4'-P energy: -56.942
bonds (distance) P-C4' energy: -51.292
flat angles C4'-P-C4' energy: -62.495
flat angles P-C4'-P energy: -36.862
tors. eta vs tors. theta energy: -71.261
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: 9, replica: 7
=====================================
Write number: 195
Temperature: 1.288889
Total energy: -886.570067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.570067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.259060 (E_RNA)
where:
Base-Base interactions energy: -653.349
where: short stacking energy: -260.036
Base-Backbone interact. energy: -1.112
local terms energy: -237.798171
where:
bonds (distance) C4'-P energy: -49.098
bonds (distance) P-C4' energy: -38.760
flat angles C4'-P-C4' energy: -53.589
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -71.529
Dist. restrs. and SS energy: 5.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -851.251717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.251717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.997683 (E_RNA)
where:
Base-Base interactions energy: -626.383
where: short stacking energy: -223.714
Base-Backbone interact. energy: 0.234
local terms energy: -228.848498
where:
bonds (distance) C4'-P energy: -37.649
bonds (distance) P-C4' energy: -36.344
flat angles C4'-P-C4' energy: -55.833
flat angles P-C4'-P energy: -40.300
tors. eta vs tors. theta energy: -58.722
Dist. restrs. and SS energy: 3.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 196
Temperature: 0.800000
Total energy: -1155.371292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.371292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.218268 (E_RNA)
where:
Base-Base interactions energy: -819.656
where: short stacking energy: -318.327
Base-Backbone interact. energy: -1.391
local terms energy: -335.171408
where:
bonds (distance) C4'-P energy: -60.069
bonds (distance) P-C4' energy: -67.620
flat angles C4'-P-C4' energy: -70.847
flat angles P-C4'-P energy: -49.623
tors. eta vs tors. theta energy: -87.012
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: 9
=====================================
Write number: 196
Temperature: 0.861111
Total energy: -1112.729735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.729735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.251036 (E_RNA)
where:
Base-Base interactions energy: -786.284
where: short stacking energy: -303.340
Base-Backbone interact. energy: -0.470
local terms energy: -326.496763
where:
bonds (distance) C4'-P energy: -67.410
bonds (distance) P-C4' energy: -64.452
flat angles C4'-P-C4' energy: -62.032
flat angles P-C4'-P energy: -53.952
tors. eta vs tors. theta energy: -78.651
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: 3, replica: 2
=====================================
Write number: 196
Temperature: 0.922222
Total energy: -1084.461234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.461234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.898339 (E_RNA)
where:
Base-Base interactions energy: -772.544
where: short stacking energy: -311.746
Base-Backbone interact. energy: -1.569
local terms energy: -310.785963
where:
bonds (distance) C4'-P energy: -56.269
bonds (distance) P-C4' energy: -54.973
flat angles C4'-P-C4' energy: -70.260
flat angles P-C4'-P energy: -46.978
tors. eta vs tors. theta energy: -82.306
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 196
Temperature: 0.983333
Total energy: -1050.978926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.978926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.927659 (E_RNA)
where:
Base-Base interactions energy: -753.227
where: short stacking energy: -289.840
Base-Backbone interact. energy: -1.050
local terms energy: -297.650808
where:
bonds (distance) C4'-P energy: -64.273
bonds (distance) P-C4' energy: -50.630
flat angles C4'-P-C4' energy: -60.728
flat angles P-C4'-P energy: -38.861
tors. eta vs tors. theta energy: -83.159
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: 10
=====================================
Write number: 196
Temperature: 1.044444
Total energy: -1005.512851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.512851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.795030 (E_RNA)
where:
Base-Base interactions energy: -710.608
where: short stacking energy: -275.812
Base-Backbone interact. energy: -1.847
local terms energy: -294.340309
where:
bonds (distance) C4'-P energy: -55.264
bonds (distance) P-C4' energy: -65.597
flat angles C4'-P-C4' energy: -61.240
flat angles P-C4'-P energy: -43.664
tors. eta vs tors. theta energy: -68.575
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 196
Temperature: 1.105556
Total energy: -997.547979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.547979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.999393 (E_RNA)
where:
Base-Base interactions energy: -700.387
where: short stacking energy: -278.537
Base-Backbone interact. energy: 0.585
local terms energy: -303.197372
where:
bonds (distance) C4'-P energy: -52.036
bonds (distance) P-C4' energy: -60.615
flat angles C4'-P-C4' energy: -65.826
flat angles P-C4'-P energy: -38.502
tors. eta vs tors. theta energy: -86.218
Dist. restrs. and SS energy: 5.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 196
Temperature: 1.166667
Total energy: -962.030903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.030903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.404366 (E_RNA)
where:
Base-Base interactions energy: -710.303
where: short stacking energy: -271.916
Base-Backbone interact. energy: 2.804
local terms energy: -258.905714
where:
bonds (distance) C4'-P energy: -41.951
bonds (distance) P-C4' energy: -50.561
flat angles C4'-P-C4' energy: -61.795
flat angles P-C4'-P energy: -40.171
tors. eta vs tors. theta energy: -64.428
Dist. restrs. and SS energy: 4.373 (S_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: 196
Temperature: 1.227778
Total energy: -938.326430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.326430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.653417 (E_RNA)
where:
Base-Base interactions energy: -690.356
where: short stacking energy: -263.711
Base-Backbone interact. energy: -1.031
local terms energy: -252.266581
where:
bonds (distance) C4'-P energy: -39.134
bonds (distance) P-C4' energy: -38.072
flat angles C4'-P-C4' energy: -55.740
flat angles P-C4'-P energy: -39.351
tors. eta vs tors. theta energy: -79.969
Dist. restrs. and SS energy: 5.327 (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: 7
=====================================
Write number: 196
Temperature: 1.288889
Total energy: -908.709942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.709942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.521302 (E_RNA)
where:
Base-Base interactions energy: -658.100
where: short stacking energy: -256.556
Base-Backbone interact. energy: 2.486
local terms energy: -255.907711
where:
bonds (distance) C4'-P energy: -52.393
bonds (distance) P-C4' energy: -49.530
flat angles C4'-P-C4' energy: -51.515
flat angles P-C4'-P energy: -37.549
tors. eta vs tors. theta energy: -64.920
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: 10, replica: 8
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -825.293972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.293972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.608343 (E_RNA)
where:
Base-Base interactions energy: -595.230
where: short stacking energy: -234.587
Base-Backbone interact. energy: 0.933
local terms energy: -235.311870
where:
bonds (distance) C4'-P energy: -47.034
bonds (distance) P-C4' energy: -41.931
flat angles C4'-P-C4' energy: -55.771
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -67.792
Dist. restrs. and SS energy: 4.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 197
Temperature: 0.800000
Total energy: -1163.543131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.543131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.076388 (E_RNA)
where:
Base-Base interactions energy: -843.950
where: short stacking energy: -326.505
Base-Backbone interact. energy: -2.001
local terms energy: -318.125178
where:
bonds (distance) C4'-P energy: -53.941
bonds (distance) P-C4' energy: -64.583
flat angles C4'-P-C4' energy: -68.348
flat angles P-C4'-P energy: -40.509
tors. eta vs tors. theta energy: -90.744
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: 9
=====================================
Write number: 197
Temperature: 0.861111
Total energy: -1129.147657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.147657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.501810 (E_RNA)
where:
Base-Base interactions energy: -822.002
where: short stacking energy: -312.913
Base-Backbone interact. energy: 0.544
local terms energy: -308.044270
where:
bonds (distance) C4'-P energy: -62.578
bonds (distance) P-C4' energy: -61.995
flat angles C4'-P-C4' energy: -69.272
flat angles P-C4'-P energy: -33.079
tors. eta vs tors. theta energy: -81.121
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 197
Temperature: 0.922222
Total energy: -1077.614036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.614036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.437875 (E_RNA)
where:
Base-Base interactions energy: -764.502
where: short stacking energy: -295.414
Base-Backbone interact. energy: 1.372
local terms energy: -315.308783
where:
bonds (distance) C4'-P energy: -59.754
bonds (distance) P-C4' energy: -62.289
flat angles C4'-P-C4' energy: -63.552
flat angles P-C4'-P energy: -42.297
tors. eta vs tors. theta energy: -87.417
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: 10
=====================================
Write number: 197
Temperature: 0.983333
Total energy: -1047.539433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.539433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.255246 (E_RNA)
where:
Base-Base interactions energy: -753.809
where: short stacking energy: -291.782
Base-Backbone interact. energy: -0.748
local terms energy: -293.698711
where:
bonds (distance) C4'-P energy: -51.883
bonds (distance) P-C4' energy: -63.231
flat angles C4'-P-C4' energy: -60.490
flat angles P-C4'-P energy: -41.657
tors. eta vs tors. theta energy: -76.437
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 197
Temperature: 1.044444
Total energy: -1034.305758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.305758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.256325 (E_RNA)
where:
Base-Base interactions energy: -757.262
where: short stacking energy: -287.948
Base-Backbone interact. energy: 2.340
local terms energy: -281.333930
where:
bonds (distance) C4'-P energy: -50.349
bonds (distance) P-C4' energy: -51.755
flat angles C4'-P-C4' energy: -55.214
flat angles P-C4'-P energy: -42.793
tors. eta vs tors. theta energy: -81.224
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: 6, replica: 6
=====================================
Write number: 197
Temperature: 1.105556
Total energy: -984.472653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.472653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.734474 (E_RNA)
where:
Base-Base interactions energy: -703.966
where: short stacking energy: -271.568
Base-Backbone interact. energy: -2.282
local terms energy: -282.487320
where:
bonds (distance) C4'-P energy: -58.121
bonds (distance) P-C4' energy: -55.509
flat angles C4'-P-C4' energy: -59.399
flat angles P-C4'-P energy: -34.555
tors. eta vs tors. theta energy: -74.905
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: 7, replica: 1
=====================================
Write number: 197
Temperature: 1.166667
Total energy: -962.220272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.220272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.075469 (E_RNA)
where:
Base-Base interactions energy: -705.970
where: short stacking energy: -273.778
Base-Backbone interact. energy: -1.078
local terms energy: -265.027393
where:
bonds (distance) C4'-P energy: -49.727
bonds (distance) P-C4' energy: -58.710
flat angles C4'-P-C4' energy: -45.483
flat angles P-C4'-P energy: -38.033
tors. eta vs tors. theta energy: -73.074
Dist. restrs. and SS energy: 9.855 (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: 197
Temperature: 1.227778
Total energy: -956.387193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.387193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.165866 (E_RNA)
where:
Base-Base interactions energy: -701.775
where: short stacking energy: -271.078
Base-Backbone interact. energy: -1.032
local terms energy: -254.359110
where:
bonds (distance) C4'-P energy: -49.223
bonds (distance) P-C4' energy: -44.786
flat angles C4'-P-C4' energy: -57.807
flat angles P-C4'-P energy: -32.631
tors. eta vs tors. theta energy: -69.912
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 197
Temperature: 1.288889
Total energy: -879.025228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.025228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.176775 (E_RNA)
where:
Base-Base interactions energy: -650.732
where: short stacking energy: -244.852
Base-Backbone interact. energy: 0.213
local terms energy: -232.657046
where:
bonds (distance) C4'-P energy: -40.671
bonds (distance) P-C4' energy: -42.527
flat angles C4'-P-C4' energy: -53.626
flat angles P-C4'-P energy: -33.459
tors. eta vs tors. theta energy: -62.373
Dist. restrs. and SS energy: 4.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -807.789644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.789644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.810602 (E_RNA)
where:
Base-Base interactions energy: -569.415
where: short stacking energy: -211.788
Base-Backbone interact. energy: -1.227
local terms energy: -246.169238
where:
bonds (distance) C4'-P energy: -32.521
bonds (distance) P-C4' energy: -45.107
flat angles C4'-P-C4' energy: -56.288
flat angles P-C4'-P energy: -50.040
tors. eta vs tors. theta energy: -62.213
Dist. restrs. and SS energy: 9.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 198
Temperature: 0.800000
Total energy: -1144.047457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.047457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.613721 (E_RNA)
where:
Base-Base interactions energy: -819.142
where: short stacking energy: -308.053
Base-Backbone interact. energy: -1.649
local terms energy: -323.823130
where:
bonds (distance) C4'-P energy: -60.135
bonds (distance) P-C4' energy: -63.863
flat angles C4'-P-C4' energy: -71.231
flat angles P-C4'-P energy: -44.372
tors. eta vs tors. theta energy: -84.222
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: 2, replica: 5
=====================================
Write number: 198
Temperature: 0.861111
Total energy: -1126.234444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.234444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.874724 (E_RNA)
where:
Base-Base interactions energy: -826.258
where: short stacking energy: -306.103
Base-Backbone interact. energy: -0.991
local terms energy: -299.626325
where:
bonds (distance) C4'-P energy: -54.382
bonds (distance) P-C4' energy: -55.476
flat angles C4'-P-C4' energy: -62.939
flat angles P-C4'-P energy: -38.811
tors. eta vs tors. theta energy: -88.018
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: 3, replica: 2
=====================================
Write number: 198
Temperature: 0.922222
Total energy: -1072.316798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.316798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.229989 (E_RNA)
where:
Base-Base interactions energy: -792.242
where: short stacking energy: -300.532
Base-Backbone interact. energy: 1.278
local terms energy: -282.266338
where:
bonds (distance) C4'-P energy: -53.378
bonds (distance) P-C4' energy: -53.583
flat angles C4'-P-C4' energy: -60.551
flat angles P-C4'-P energy: -37.470
tors. eta vs tors. theta energy: -77.285
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 198
Temperature: 0.983333
Total energy: -1037.797174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.797174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.018779 (E_RNA)
where:
Base-Base interactions energy: -744.807
where: short stacking energy: -288.672
Base-Backbone interact. energy: 2.422
local terms energy: -296.634004
where:
bonds (distance) C4'-P energy: -58.596
bonds (distance) P-C4' energy: -59.140
flat angles C4'-P-C4' energy: -62.376
flat angles P-C4'-P energy: -44.082
tors. eta vs tors. theta energy: -72.440
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 198
Temperature: 1.044444
Total energy: -1007.341893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.341893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.436756 (E_RNA)
where:
Base-Base interactions energy: -722.780
where: short stacking energy: -278.553
Base-Backbone interact. energy: 0.133
local terms energy: -288.789678
where:
bonds (distance) C4'-P energy: -47.602
bonds (distance) P-C4' energy: -64.767
flat angles C4'-P-C4' energy: -58.297
flat angles P-C4'-P energy: -38.961
tors. eta vs tors. theta energy: -79.163
Dist. restrs. and SS energy: 4.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 198
Temperature: 1.105556
Total energy: -993.219249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.219249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.799370 (E_RNA)
where:
Base-Base interactions energy: -722.736
where: short stacking energy: -281.931
Base-Backbone interact. energy: -2.729
local terms energy: -272.334849
where:
bonds (distance) C4'-P energy: -53.568
bonds (distance) P-C4' energy: -39.977
flat angles C4'-P-C4' energy: -60.895
flat angles P-C4'-P energy: -40.057
tors. eta vs tors. theta energy: -77.838
Dist. restrs. and SS energy: 4.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 198
Temperature: 1.166667
Total energy: -1003.650924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.650924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.170815 (E_RNA)
where:
Base-Base interactions energy: -733.815
where: short stacking energy: -283.092
Base-Backbone interact. energy: 9.233
local terms energy: -279.587945
where:
bonds (distance) C4'-P energy: -54.614
bonds (distance) P-C4' energy: -50.235
flat angles C4'-P-C4' energy: -63.184
flat angles P-C4'-P energy: -35.236
tors. eta vs tors. theta energy: -76.319
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: 1
=====================================
Write number: 198
Temperature: 1.227778
Total energy: -923.732241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.732241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.030224 (E_RNA)
where:
Base-Base interactions energy: -660.605
where: short stacking energy: -256.183
Base-Backbone interact. energy: -3.277
local terms energy: -268.148160
where:
bonds (distance) C4'-P energy: -53.487
bonds (distance) P-C4' energy: -52.327
flat angles C4'-P-C4' energy: -63.272
flat angles P-C4'-P energy: -29.687
tors. eta vs tors. theta energy: -69.375
Dist. restrs. and SS energy: 8.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 198
Temperature: 1.288889
Total energy: -878.387447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.387447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.375811 (E_RNA)
where:
Base-Base interactions energy: -641.573
where: short stacking energy: -240.096
Base-Backbone interact. energy: 1.578
local terms energy: -240.380756
where:
bonds (distance) C4'-P energy: -48.487
bonds (distance) P-C4' energy: -56.466
flat angles C4'-P-C4' energy: -41.749
flat angles P-C4'-P energy: -33.496
tors. eta vs tors. theta energy: -60.184
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -828.697525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.697525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.495077 (E_RNA)
where:
Base-Base interactions energy: -600.922
where: short stacking energy: -229.926
Base-Backbone interact. energy: 0.897
local terms energy: -238.470569
where:
bonds (distance) C4'-P energy: -45.002
bonds (distance) P-C4' energy: -47.592
flat angles C4'-P-C4' energy: -56.347
flat angles P-C4'-P energy: -30.362
tors. eta vs tors. theta energy: -59.167
Dist. restrs. and SS energy: 9.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 199
Temperature: 0.800000
Total energy: -1132.140736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.140736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.461147 (E_RNA)
where:
Base-Base interactions energy: -820.033
where: short stacking energy: -304.941
Base-Backbone interact. energy: 0.839
local terms energy: -313.267635
where:
bonds (distance) C4'-P energy: -62.283
bonds (distance) P-C4' energy: -59.812
flat angles C4'-P-C4' energy: -65.089
flat angles P-C4'-P energy: -47.033
tors. eta vs tors. theta energy: -79.051
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 199
Temperature: 0.861111
Total energy: -1129.899441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.899441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.412861 (E_RNA)
where:
Base-Base interactions energy: -815.681
where: short stacking energy: -297.325
Base-Backbone interact. energy: 0.266
local terms energy: -314.997337
where:
bonds (distance) C4'-P energy: -59.226
bonds (distance) P-C4' energy: -64.317
flat angles C4'-P-C4' energy: -61.799
flat angles P-C4'-P energy: -48.776
tors. eta vs tors. theta energy: -80.880
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 199
Temperature: 0.922222
Total energy: -1048.963147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.963147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.940231 (E_RNA)
where:
Base-Base interactions energy: -754.664
where: short stacking energy: -290.900
Base-Backbone interact. energy: -0.836
local terms energy: -294.440163
where:
bonds (distance) C4'-P energy: -49.006
bonds (distance) P-C4' energy: -53.888
flat angles C4'-P-C4' energy: -68.647
flat angles P-C4'-P energy: -41.844
tors. eta vs tors. theta energy: -81.055
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: 6
=====================================
Write number: 199
Temperature: 0.983333
Total energy: -1054.910822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.910822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.288070 (E_RNA)
where:
Base-Base interactions energy: -749.901
where: short stacking energy: -277.032
Base-Backbone interact. energy: -0.787
local terms energy: -308.600039
where:
bonds (distance) C4'-P energy: -57.686
bonds (distance) P-C4' energy: -59.027
flat angles C4'-P-C4' energy: -66.794
flat angles P-C4'-P energy: -43.154
tors. eta vs tors. theta energy: -81.938
Dist. restrs. and SS energy: 4.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 199
Temperature: 1.044444
Total energy: -1002.581856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.581856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.607899 (E_RNA)
where:
Base-Base interactions energy: -716.740
where: short stacking energy: -272.309
Base-Backbone interact. energy: -2.067
local terms energy: -285.800578
where:
bonds (distance) C4'-P energy: -63.210
bonds (distance) P-C4' energy: -52.107
flat angles C4'-P-C4' energy: -60.551
flat angles P-C4'-P energy: -42.908
tors. eta vs tors. theta energy: -67.025
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 199
Temperature: 1.105556
Total energy: -1031.030874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.030874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.752868 (E_RNA)
where:
Base-Base interactions energy: -754.223
where: short stacking energy: -279.693
Base-Backbone interact. energy: -0.417
local terms energy: -277.112584
where:
bonds (distance) C4'-P energy: -52.342
bonds (distance) P-C4' energy: -51.172
flat angles C4'-P-C4' energy: -56.349
flat angles P-C4'-P energy: -43.115
tors. eta vs tors. theta energy: -74.135
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: 3
=====================================
Write number: 199
Temperature: 1.166667
Total energy: -984.322677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.322677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.836366 (E_RNA)
where:
Base-Base interactions energy: -722.910
where: short stacking energy: -272.044
Base-Backbone interact. energy: -1.237
local terms energy: -262.688726
where:
bonds (distance) C4'-P energy: -50.525
bonds (distance) P-C4' energy: -43.543
flat angles C4'-P-C4' energy: -50.677
flat angles P-C4'-P energy: -40.651
tors. eta vs tors. theta energy: -77.292
Dist. restrs. and SS energy: 2.514 (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: 199
Temperature: 1.227778
Total energy: -908.205018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.205018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.485781 (E_RNA)
where:
Base-Base interactions energy: -675.503
where: short stacking energy: -248.487
Base-Backbone interact. energy: -1.567
local terms energy: -236.414869
where:
bonds (distance) C4'-P energy: -31.964
bonds (distance) P-C4' energy: -59.053
flat angles C4'-P-C4' energy: -49.580
flat angles P-C4'-P energy: -33.386
tors. eta vs tors. theta energy: -62.432
Dist. restrs. and SS energy: 5.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 199
Temperature: 1.288889
Total energy: -887.499368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.499368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.441189 (E_RNA)
where:
Base-Base interactions energy: -650.585
where: short stacking energy: -250.813
Base-Backbone interact. energy: -0.309
local terms energy: -243.547013
where:
bonds (distance) C4'-P energy: -47.812
bonds (distance) P-C4' energy: -50.276
flat angles C4'-P-C4' energy: -49.286
flat angles P-C4'-P energy: -34.867
tors. eta vs tors. theta energy: -61.306
Dist. restrs. and SS energy: 6.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -841.789637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.789637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.063137 (E_RNA)
where:
Base-Base interactions energy: -592.397
where: short stacking energy: -237.779
Base-Backbone interact. energy: 1.094
local terms energy: -258.760381
where:
bonds (distance) C4'-P energy: -48.398
bonds (distance) P-C4' energy: -51.148
flat angles C4'-P-C4' energy: -51.169
flat angles P-C4'-P energy: -43.090
tors. eta vs tors. theta energy: -64.955
Dist. restrs. and SS energy: 8.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 200
Temperature: 0.800000
Total energy: -1160.969893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.969893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.201540 (E_RNA)
where:
Base-Base interactions energy: -835.749
where: short stacking energy: -315.707
Base-Backbone interact. energy: -1.139
local terms energy: -324.312733
where:
bonds (distance) C4'-P energy: -58.261
bonds (distance) P-C4' energy: -66.998
flat angles C4'-P-C4' energy: -64.548
flat angles P-C4'-P energy: -44.837
tors. eta vs tors. theta energy: -89.669
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 200
Temperature: 0.861111
Total energy: -1116.885730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.885730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.125578 (E_RNA)
where:
Base-Base interactions energy: -822.930
where: short stacking energy: -309.660
Base-Backbone interact. energy: -1.328
local terms energy: -292.868051
where:
bonds (distance) C4'-P energy: -57.933
bonds (distance) P-C4' energy: -49.098
flat angles C4'-P-C4' energy: -63.101
flat angles P-C4'-P energy: -43.297
tors. eta vs tors. theta energy: -79.439
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: 3, replica: 6
=====================================
Write number: 200
Temperature: 0.922222
Total energy: -1069.529997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.529997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.552220 (E_RNA)
where:
Base-Base interactions energy: -775.277
where: short stacking energy: -292.889
Base-Backbone interact. energy: -0.660
local terms energy: -296.615218
where:
bonds (distance) C4'-P energy: -50.357
bonds (distance) P-C4' energy: -59.837
flat angles C4'-P-C4' energy: -56.391
flat angles P-C4'-P energy: -50.454
tors. eta vs tors. theta energy: -79.576
Dist. restrs. and SS energy: 3.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 200
Temperature: 0.983333
Total energy: -1057.690974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.690974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.102068 (E_RNA)
where:
Base-Base interactions energy: -775.187
where: short stacking energy: -286.580
Base-Backbone interact. energy: -1.113
local terms energy: -281.802525
where:
bonds (distance) C4'-P energy: -55.527
bonds (distance) P-C4' energy: -46.291
flat angles C4'-P-C4' energy: -60.303
flat angles P-C4'-P energy: -40.154
tors. eta vs tors. theta energy: -79.528
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: 5, replica: 4
=====================================
Write number: 200
Temperature: 1.044444
Total energy: -1045.694667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.694667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.534426 (E_RNA)
where:
Base-Base interactions energy: -745.511
where: short stacking energy: -289.900
Base-Backbone interact. energy: -2.149
local terms energy: -298.874096
where:
bonds (distance) C4'-P energy: -58.905
bonds (distance) P-C4' energy: -48.330
flat angles C4'-P-C4' energy: -68.340
flat angles P-C4'-P energy: -41.881
tors. eta vs tors. theta energy: -81.419
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: 10
=====================================
Write number: 200
Temperature: 1.105556
Total energy: -993.964460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.964460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.896565 (E_RNA)
where:
Base-Base interactions energy: -708.132
where: short stacking energy: -277.693
Base-Backbone interact. energy: -1.453
local terms energy: -285.311300
where:
bonds (distance) C4'-P energy: -47.784
bonds (distance) P-C4' energy: -54.756
flat angles C4'-P-C4' energy: -67.308
flat angles P-C4'-P energy: -36.948
tors. eta vs tors. theta energy: -78.516
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: 7, replica: 3
=====================================
Write number: 200
Temperature: 1.166667
Total energy: -958.380678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.380678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.837833 (E_RNA)
where:
Base-Base interactions energy: -719.170
where: short stacking energy: -265.804
Base-Backbone interact. energy: -3.057
local terms energy: -237.611011
where:
bonds (distance) C4'-P energy: -40.534
bonds (distance) P-C4' energy: -42.251
flat angles C4'-P-C4' energy: -54.331
flat angles P-C4'-P energy: -28.725
tors. eta vs tors. theta energy: -71.770
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: 1
=====================================
Write number: 200
Temperature: 1.227778
Total energy: -918.921224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.921224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.877696 (E_RNA)
where:
Base-Base interactions energy: -677.721
where: short stacking energy: -261.392
Base-Backbone interact. energy: -3.609
local terms energy: -246.547931
where:
bonds (distance) C4'-P energy: -42.339
bonds (distance) P-C4' energy: -41.135
flat angles C4'-P-C4' energy: -62.272
flat angles P-C4'-P energy: -37.833
tors. eta vs tors. theta energy: -62.969
Dist. restrs. and SS energy: 8.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 200
Temperature: 1.288889
Total energy: -862.792748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.792748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.700491 (E_RNA)
where:
Base-Base interactions energy: -602.409
where: short stacking energy: -230.006
Base-Backbone interact. energy: -0.232
local terms energy: -263.059468
where:
bonds (distance) C4'-P energy: -43.427
bonds (distance) P-C4' energy: -51.232
flat angles C4'-P-C4' energy: -53.334
flat angles P-C4'-P energy: -47.162
tors. eta vs tors. theta energy: -67.905
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: 10, replica: 7
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -869.095309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.095309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.738550 (E_RNA)
where:
Base-Base interactions energy: -627.226
where: short stacking energy: -242.258
Base-Backbone interact. energy: -0.281
local terms energy: -246.232157
where:
bonds (distance) C4'-P energy: -50.983
bonds (distance) P-C4' energy: -40.678
flat angles C4'-P-C4' energy: -54.497
flat angles P-C4'-P energy: -28.614
tors. eta vs tors. theta energy: -71.460
Dist. restrs. and SS energy: 4.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 201
Temperature: 0.800000
Total energy: -1152.696366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.696366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.249504 (E_RNA)
where:
Base-Base interactions energy: -829.718
where: short stacking energy: -311.066
Base-Backbone interact. energy: 1.170
local terms energy: -324.701607
where:
bonds (distance) C4'-P energy: -67.886
bonds (distance) P-C4' energy: -61.646
flat angles C4'-P-C4' energy: -71.206
flat angles P-C4'-P energy: -37.455
tors. eta vs tors. theta energy: -86.508
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 201
Temperature: 0.861111
Total energy: -1128.703609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.703609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.112174 (E_RNA)
where:
Base-Base interactions energy: -802.840
where: short stacking energy: -297.072
Base-Backbone interact. energy: 0.793
local terms energy: -327.065215
where:
bonds (distance) C4'-P energy: -63.954
bonds (distance) P-C4' energy: -63.988
flat angles C4'-P-C4' energy: -70.577
flat angles P-C4'-P energy: -45.221
tors. eta vs tors. theta energy: -83.326
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 201
Temperature: 0.922222
Total energy: -1075.211381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.211381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.950980 (E_RNA)
where:
Base-Base interactions energy: -775.867
where: short stacking energy: -303.234
Base-Backbone interact. energy: -1.073
local terms energy: -302.010390
where:
bonds (distance) C4'-P energy: -55.589
bonds (distance) P-C4' energy: -55.803
flat angles C4'-P-C4' energy: -66.683
flat angles P-C4'-P energy: -44.460
tors. eta vs tors. theta energy: -79.475
Dist. restrs. and SS energy: 3.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 201
Temperature: 0.983333
Total energy: -1074.172097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.172097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.747910 (E_RNA)
where:
Base-Base interactions energy: -769.744
where: short stacking energy: -295.216
Base-Backbone interact. energy: -0.706
local terms energy: -304.298234
where:
bonds (distance) C4'-P energy: -53.017
bonds (distance) P-C4' energy: -60.005
flat angles C4'-P-C4' energy: -68.787
flat angles P-C4'-P energy: -45.201
tors. eta vs tors. theta energy: -77.289
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 201
Temperature: 1.044444
Total energy: -1043.000785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.000785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.460070 (E_RNA)
where:
Base-Base interactions energy: -732.436
where: short stacking energy: -285.652
Base-Backbone interact. energy: -2.686
local terms energy: -308.338100
where:
bonds (distance) C4'-P energy: -62.255
bonds (distance) P-C4' energy: -62.141
flat angles C4'-P-C4' energy: -57.813
flat angles P-C4'-P energy: -45.934
tors. eta vs tors. theta energy: -80.195
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 201
Temperature: 1.105556
Total energy: -1008.479199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.479199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.388003 (E_RNA)
where:
Base-Base interactions energy: -749.142
where: short stacking energy: -281.680
Base-Backbone interact. energy: 7.775
local terms energy: -271.020306
where:
bonds (distance) C4'-P energy: -58.804
bonds (distance) P-C4' energy: -52.911
flat angles C4'-P-C4' energy: -56.349
flat angles P-C4'-P energy: -34.402
tors. eta vs tors. theta energy: -68.554
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: 7, replica: 10
=====================================
Write number: 201
Temperature: 1.166667
Total energy: -964.584119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.584119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.258892 (E_RNA)
where:
Base-Base interactions energy: -704.425
where: short stacking energy: -264.492
Base-Backbone interact. energy: -0.747
local terms energy: -261.086366
where:
bonds (distance) C4'-P energy: -54.651
bonds (distance) P-C4' energy: -46.231
flat angles C4'-P-C4' energy: -54.282
flat angles P-C4'-P energy: -39.469
tors. eta vs tors. theta energy: -66.455
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: 201
Temperature: 1.227778
Total energy: -960.128178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.128178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.252233 (E_RNA)
where:
Base-Base interactions energy: -692.862
where: short stacking energy: -266.959
Base-Backbone interact. energy: -0.823
local terms energy: -267.567481
where:
bonds (distance) C4'-P energy: -49.079
bonds (distance) P-C4' energy: -55.723
flat angles C4'-P-C4' energy: -56.546
flat angles P-C4'-P energy: -40.577
tors. eta vs tors. theta energy: -65.643
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 201
Temperature: 1.288889
Total energy: -890.751549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.751549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.276288 (E_RNA)
where:
Base-Base interactions energy: -644.543
where: short stacking energy: -246.554
Base-Backbone interact. energy: 0.921
local terms energy: -249.654841
where:
bonds (distance) C4'-P energy: -50.957
bonds (distance) P-C4' energy: -54.087
flat angles C4'-P-C4' energy: -44.248
flat angles P-C4'-P energy: -30.544
tors. eta vs tors. theta energy: -69.819
Dist. restrs. and SS energy: 2.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -847.073011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.073011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.894097 (E_RNA)
where:
Base-Base interactions energy: -612.517
where: short stacking energy: -232.768
Base-Backbone interact. energy: 1.825
local terms energy: -246.202573
where:
bonds (distance) C4'-P energy: -41.270
bonds (distance) P-C4' energy: -40.150
flat angles C4'-P-C4' energy: -56.737
flat angles P-C4'-P energy: -38.736
tors. eta vs tors. theta energy: -69.308
Dist. restrs. and SS energy: 9.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 202
Temperature: 0.800000
Total energy: -1170.640994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.640994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.128423 (E_RNA)
where:
Base-Base interactions energy: -847.129
where: short stacking energy: -319.931
Base-Backbone interact. energy: -1.579
local terms energy: -322.420445
where:
bonds (distance) C4'-P energy: -56.684
bonds (distance) P-C4' energy: -63.259
flat angles C4'-P-C4' energy: -72.569
flat angles P-C4'-P energy: -40.542
tors. eta vs tors. theta energy: -89.368
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: 2, replica: 9
=====================================
Write number: 202
Temperature: 0.861111
Total energy: -1106.330439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.330439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.861728 (E_RNA)
where:
Base-Base interactions energy: -795.122
where: short stacking energy: -307.207
Base-Backbone interact. energy: 0.767
local terms energy: -312.506771
where:
bonds (distance) C4'-P energy: -58.230
bonds (distance) P-C4' energy: -62.869
flat angles C4'-P-C4' energy: -65.989
flat angles P-C4'-P energy: -41.431
tors. eta vs tors. theta energy: -83.988
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: 6
=====================================
Write number: 202
Temperature: 0.922222
Total energy: -1084.703723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.703723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.226082 (E_RNA)
where:
Base-Base interactions energy: -783.873
where: short stacking energy: -299.987
Base-Backbone interact. energy: 0.103
local terms energy: -305.455502
where:
bonds (distance) C4'-P energy: -54.036
bonds (distance) P-C4' energy: -62.864
flat angles C4'-P-C4' energy: -69.603
flat angles P-C4'-P energy: -35.941
tors. eta vs tors. theta energy: -83.012
Dist. restrs. and SS energy: 4.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 202
Temperature: 0.983333
Total energy: -1069.056692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.056692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.178334 (E_RNA)
where:
Base-Base interactions energy: -772.327
where: short stacking energy: -298.578
Base-Backbone interact. energy: -0.648
local terms energy: -297.203522
where:
bonds (distance) C4'-P energy: -57.645
bonds (distance) P-C4' energy: -48.675
flat angles C4'-P-C4' energy: -73.231
flat angles P-C4'-P energy: -33.441
tors. eta vs tors. theta energy: -84.211
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 202
Temperature: 1.044444
Total energy: -1005.168062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.168062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.178982 (E_RNA)
where:
Base-Base interactions energy: -719.963
where: short stacking energy: -291.488
Base-Backbone interact. energy: -1.841
local terms energy: -292.374851
where:
bonds (distance) C4'-P energy: -49.403
bonds (distance) P-C4' energy: -55.063
flat angles C4'-P-C4' energy: -58.541
flat angles P-C4'-P energy: -45.275
tors. eta vs tors. theta energy: -84.094
Dist. restrs. and SS energy: 9.011 (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: 202
Temperature: 1.105556
Total energy: -992.163348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.163348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.092997 (E_RNA)
where:
Base-Base interactions energy: -712.731
where: short stacking energy: -273.027
Base-Backbone interact. energy: -3.171
local terms energy: -277.191031
where:
bonds (distance) C4'-P energy: -56.308
bonds (distance) P-C4' energy: -49.159
flat angles C4'-P-C4' energy: -58.682
flat angles P-C4'-P energy: -43.458
tors. eta vs tors. theta energy: -69.584
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: 7, replica: 1
=====================================
Write number: 202
Temperature: 1.166667
Total energy: -970.737800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.737800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.450665 (E_RNA)
where:
Base-Base interactions energy: -706.615
where: short stacking energy: -270.425
Base-Backbone interact. energy: -0.214
local terms energy: -270.621435
where:
bonds (distance) C4'-P energy: -43.823
bonds (distance) P-C4' energy: -46.305
flat angles C4'-P-C4' energy: -61.490
flat angles P-C4'-P energy: -43.822
tors. eta vs tors. theta energy: -75.181
Dist. restrs. and SS energy: 6.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 202
Temperature: 1.227778
Total energy: -930.385295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.385295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.493366 (E_RNA)
where:
Base-Base interactions energy: -662.713
where: short stacking energy: -258.096
Base-Backbone interact. energy: 2.004
local terms energy: -270.784491
where:
bonds (distance) C4'-P energy: -47.496
bonds (distance) P-C4' energy: -56.598
flat angles C4'-P-C4' energy: -54.859
flat angles P-C4'-P energy: -44.063
tors. eta vs tors. theta energy: -67.768
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 202
Temperature: 1.288889
Total energy: -873.577832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.577832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.111318 (E_RNA)
where:
Base-Base interactions energy: -630.250
where: short stacking energy: -250.547
Base-Backbone interact. energy: -2.213
local terms energy: -248.647611
where:
bonds (distance) C4'-P energy: -46.678
bonds (distance) P-C4' energy: -53.111
flat angles C4'-P-C4' energy: -49.471
flat angles P-C4'-P energy: -32.319
tors. eta vs tors. theta energy: -67.069
Dist. restrs. and SS energy: 7.533 (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: 8
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -844.017975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.017975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.512269 (E_RNA)
where:
Base-Base interactions energy: -608.893
where: short stacking energy: -247.930
Base-Backbone interact. energy: 0.030
local terms energy: -245.648801
where:
bonds (distance) C4'-P energy: -50.258
bonds (distance) P-C4' energy: -53.876
flat angles C4'-P-C4' energy: -54.462
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -62.726
Dist. restrs. and SS energy: 10.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 203
Temperature: 0.800000
Total energy: -1155.380435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.380435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.740268 (E_RNA)
where:
Base-Base interactions energy: -847.641
where: short stacking energy: -311.140
Base-Backbone interact. energy: 1.376
local terms energy: -309.475397
where:
bonds (distance) C4'-P energy: -62.099
bonds (distance) P-C4' energy: -61.599
flat angles C4'-P-C4' energy: -65.396
flat angles P-C4'-P energy: -32.358
tors. eta vs tors. theta energy: -88.025
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 203
Temperature: 0.861111
Total energy: -1130.135601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.135601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.367010 (E_RNA)
where:
Base-Base interactions energy: -814.671
where: short stacking energy: -310.215
Base-Backbone interact. energy: -0.294
local terms energy: -316.401846
where:
bonds (distance) C4'-P energy: -58.252
bonds (distance) P-C4' energy: -62.417
flat angles C4'-P-C4' energy: -70.256
flat angles P-C4'-P energy: -41.943
tors. eta vs tors. theta energy: -83.534
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: 3, replica: 6
=====================================
Write number: 203
Temperature: 0.922222
Total energy: -1070.065871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.065871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.924964 (E_RNA)
where:
Base-Base interactions energy: -767.844
where: short stacking energy: -294.375
Base-Backbone interact. energy: -1.109
local terms energy: -303.972478
where:
bonds (distance) C4'-P energy: -62.596
bonds (distance) P-C4' energy: -52.948
flat angles C4'-P-C4' energy: -70.030
flat angles P-C4'-P energy: -37.361
tors. eta vs tors. theta energy: -81.036
Dist. restrs. and SS energy: 2.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 203
Temperature: 0.983333
Total energy: -1072.102349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.102349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.901682 (E_RNA)
where:
Base-Base interactions energy: -761.050
where: short stacking energy: -286.499
Base-Backbone interact. energy: -0.627
local terms energy: -311.224951
where:
bonds (distance) C4'-P energy: -49.957
bonds (distance) P-C4' energy: -63.554
flat angles C4'-P-C4' energy: -66.595
flat angles P-C4'-P energy: -50.675
tors. eta vs tors. theta energy: -80.443
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 203
Temperature: 1.044444
Total energy: -1046.502387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.502387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.258377 (E_RNA)
where:
Base-Base interactions energy: -753.684
where: short stacking energy: -297.022
Base-Backbone interact. energy: 0.216
local terms energy: -298.790800
where:
bonds (distance) C4'-P energy: -53.590
bonds (distance) P-C4' energy: -60.046
flat angles C4'-P-C4' energy: -53.417
flat angles P-C4'-P energy: -47.530
tors. eta vs tors. theta energy: -84.208
Dist. restrs. and SS energy: 5.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 203
Temperature: 1.105556
Total energy: -1000.746704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.746704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.776946 (E_RNA)
where:
Base-Base interactions energy: -727.008
where: short stacking energy: -282.738
Base-Backbone interact. energy: 2.433
local terms energy: -284.201972
where:
bonds (distance) C4'-P energy: -53.852
bonds (distance) P-C4' energy: -56.989
flat angles C4'-P-C4' energy: -63.402
flat angles P-C4'-P energy: -38.121
tors. eta vs tors. theta energy: -71.837
Dist. restrs. and SS energy: 8.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 203
Temperature: 1.166667
Total energy: -973.051914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.051914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.313195 (E_RNA)
where:
Base-Base interactions energy: -701.029
where: short stacking energy: -266.944
Base-Backbone interact. energy: -0.448
local terms energy: -275.836115
where:
bonds (distance) C4'-P energy: -61.875
bonds (distance) P-C4' energy: -50.271
flat angles C4'-P-C4' energy: -58.669
flat angles P-C4'-P energy: -32.961
tors. eta vs tors. theta energy: -72.061
Dist. restrs. and SS energy: 4.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 203
Temperature: 1.227778
Total energy: -901.670907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.670907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.246900 (E_RNA)
where:
Base-Base interactions energy: -662.837
where: short stacking energy: -252.164
Base-Backbone interact. energy: -0.153
local terms energy: -247.257100
where:
bonds (distance) C4'-P energy: -39.401
bonds (distance) P-C4' energy: -53.731
flat angles C4'-P-C4' energy: -56.760
flat angles P-C4'-P energy: -36.869
tors. eta vs tors. theta energy: -60.495
Dist. restrs. and SS energy: 8.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 203
Temperature: 1.288889
Total energy: -913.335106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.335106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.377689 (E_RNA)
where:
Base-Base interactions energy: -667.021
where: short stacking energy: -246.106
Base-Backbone interact. energy: -3.295
local terms energy: -248.061120
where:
bonds (distance) C4'-P energy: -52.707
bonds (distance) P-C4' energy: -37.797
flat angles C4'-P-C4' energy: -65.788
flat angles P-C4'-P energy: -32.722
tors. eta vs tors. theta energy: -59.046
Dist. restrs. and SS energy: 5.043 (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: 8
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -835.980372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.980372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.829602 (E_RNA)
where:
Base-Base interactions energy: -594.022
where: short stacking energy: -236.123
Base-Backbone interact. energy: -3.732
local terms energy: -249.075019
where:
bonds (distance) C4'-P energy: -45.702
bonds (distance) P-C4' energy: -41.359
flat angles C4'-P-C4' energy: -58.507
flat angles P-C4'-P energy: -41.762
tors. eta vs tors. theta energy: -61.745
Dist. restrs. and SS energy: 10.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 204
Temperature: 0.800000
Total energy: -1161.447374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.447374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.908249 (E_RNA)
where:
Base-Base interactions energy: -836.362
where: short stacking energy: -316.898
Base-Backbone interact. energy: 2.834
local terms energy: -328.379779
where:
bonds (distance) C4'-P energy: -63.438
bonds (distance) P-C4' energy: -63.804
flat angles C4'-P-C4' energy: -67.605
flat angles P-C4'-P energy: -45.061
tors. eta vs tors. theta energy: -88.471
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: 9
=====================================
Write number: 204
Temperature: 0.861111
Total energy: -1120.546400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.546400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.082292 (E_RNA)
where:
Base-Base interactions energy: -813.749
where: short stacking energy: -310.862
Base-Backbone interact. energy: -0.055
local terms energy: -307.278750
where:
bonds (distance) C4'-P energy: -54.237
bonds (distance) P-C4' energy: -63.842
flat angles C4'-P-C4' energy: -69.680
flat angles P-C4'-P energy: -37.586
tors. eta vs tors. theta energy: -81.934
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: 204
Temperature: 0.922222
Total energy: -1103.438284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.438284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.590068 (E_RNA)
where:
Base-Base interactions energy: -803.336
where: short stacking energy: -312.032
Base-Backbone interact. energy: 0.370
local terms energy: -301.624096
where:
bonds (distance) C4'-P energy: -58.105
bonds (distance) P-C4' energy: -55.907
flat angles C4'-P-C4' energy: -62.531
flat angles P-C4'-P energy: -40.620
tors. eta vs tors. theta energy: -84.461
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 204
Temperature: 0.983333
Total energy: -1031.097851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.097851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.986244 (E_RNA)
where:
Base-Base interactions energy: -737.236
where: short stacking energy: -279.407
Base-Backbone interact. energy: -2.858
local terms energy: -295.892513
where:
bonds (distance) C4'-P energy: -58.736
bonds (distance) P-C4' energy: -64.264
flat angles C4'-P-C4' energy: -59.250
flat angles P-C4'-P energy: -39.679
tors. eta vs tors. theta energy: -73.964
Dist. restrs. and SS energy: 4.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 204
Temperature: 1.044444
Total energy: -1040.339985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.339985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.267689 (E_RNA)
where:
Base-Base interactions energy: -746.587
where: short stacking energy: -284.081
Base-Backbone interact. energy: 1.079
local terms energy: -297.759870
where:
bonds (distance) C4'-P energy: -62.334
bonds (distance) P-C4' energy: -57.068
flat angles C4'-P-C4' energy: -55.510
flat angles P-C4'-P energy: -39.220
tors. eta vs tors. theta energy: -83.627
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: 6, replica: 1
=====================================
Write number: 204
Temperature: 1.105556
Total energy: -1012.826400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.826400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.532327 (E_RNA)
where:
Base-Base interactions energy: -725.689
where: short stacking energy: -281.578
Base-Backbone interact. energy: -0.855
local terms energy: -292.988349
where:
bonds (distance) C4'-P energy: -47.585
bonds (distance) P-C4' energy: -52.334
flat angles C4'-P-C4' energy: -65.814
flat angles P-C4'-P energy: -48.513
tors. eta vs tors. theta energy: -78.742
Dist. restrs. and SS energy: 6.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 204
Temperature: 1.166667
Total energy: -981.076082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.076082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.511804 (E_RNA)
where:
Base-Base interactions energy: -726.231
where: short stacking energy: -280.067
Base-Backbone interact. energy: -0.954
local terms energy: -254.326721
where:
bonds (distance) C4'-P energy: -48.891
bonds (distance) P-C4' energy: -46.686
flat angles C4'-P-C4' energy: -57.069
flat angles P-C4'-P energy: -24.966
tors. eta vs tors. theta energy: -76.715
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 204
Temperature: 1.227778
Total energy: -920.764806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.764806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.591372 (E_RNA)
where:
Base-Base interactions energy: -676.460
where: short stacking energy: -254.216
Base-Backbone interact. energy: 3.193
local terms energy: -249.325214
where:
bonds (distance) C4'-P energy: -39.479
bonds (distance) P-C4' energy: -48.492
flat angles C4'-P-C4' energy: -54.190
flat angles P-C4'-P energy: -39.785
tors. eta vs tors. theta energy: -67.380
Dist. restrs. and SS energy: 1.827 (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: 8
=====================================
Write number: 204
Temperature: 1.288889
Total energy: -854.423997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.423997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.076737 (E_RNA)
where:
Base-Base interactions energy: -608.955
where: short stacking energy: -237.051
Base-Backbone interact. energy: -2.828
local terms energy: -248.293755
where:
bonds (distance) C4'-P energy: -41.835
bonds (distance) P-C4' energy: -50.987
flat angles C4'-P-C4' energy: -47.236
flat angles P-C4'-P energy: -41.528
tors. eta vs tors. theta energy: -66.708
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: 10, replica: 7
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -854.926471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.926471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.676403 (E_RNA)
where:
Base-Base interactions energy: -598.682
where: short stacking energy: -237.035
Base-Backbone interact. energy: 3.165
local terms energy: -266.159181
where:
bonds (distance) C4'-P energy: -52.654
bonds (distance) P-C4' energy: -49.311
flat angles C4'-P-C4' energy: -59.792
flat angles P-C4'-P energy: -41.514
tors. eta vs tors. theta energy: -62.888
Dist. restrs. and SS energy: 6.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 205
Temperature: 0.800000
Total energy: -1154.188189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.188189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.792854 (E_RNA)
where:
Base-Base interactions energy: -839.282
where: short stacking energy: -320.586
Base-Backbone interact. energy: -0.558
local terms energy: -314.952621
where:
bonds (distance) C4'-P energy: -59.098
bonds (distance) P-C4' energy: -69.807
flat angles C4'-P-C4' energy: -60.504
flat angles P-C4'-P energy: -37.082
tors. eta vs tors. theta energy: -88.463
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 205
Temperature: 0.861111
Total energy: -1139.208547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.208547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.472670 (E_RNA)
where:
Base-Base interactions energy: -823.419
where: short stacking energy: -312.323
Base-Backbone interact. energy: -0.332
local terms energy: -315.722091
where:
bonds (distance) C4'-P energy: -59.359
bonds (distance) P-C4' energy: -55.608
flat angles C4'-P-C4' energy: -70.575
flat angles P-C4'-P energy: -45.805
tors. eta vs tors. theta energy: -84.375
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 205
Temperature: 0.922222
Total energy: -1099.830414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.830414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.176903 (E_RNA)
where:
Base-Base interactions energy: -789.697
where: short stacking energy: -301.438
Base-Backbone interact. energy: -2.401
local terms energy: -308.078786
where:
bonds (distance) C4'-P energy: -50.563
bonds (distance) P-C4' energy: -59.862
flat angles C4'-P-C4' energy: -70.850
flat angles P-C4'-P energy: -42.305
tors. eta vs tors. theta energy: -84.499
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 205
Temperature: 0.983333
Total energy: -1029.692077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.692077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.735026 (E_RNA)
where:
Base-Base interactions energy: -757.096
where: short stacking energy: -281.983
Base-Backbone interact. energy: 1.844
local terms energy: -278.483205
where:
bonds (distance) C4'-P energy: -47.265
bonds (distance) P-C4' energy: -53.138
flat angles C4'-P-C4' energy: -56.778
flat angles P-C4'-P energy: -42.545
tors. eta vs tors. theta energy: -78.757
Dist. restrs. and SS energy: 4.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 205
Temperature: 1.044444
Total energy: -1020.728036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.728036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.610157 (E_RNA)
where:
Base-Base interactions energy: -734.236
where: short stacking energy: -290.126
Base-Backbone interact. energy: -1.909
local terms energy: -288.465614
where:
bonds (distance) C4'-P energy: -56.208
bonds (distance) P-C4' energy: -52.725
flat angles C4'-P-C4' energy: -54.575
flat angles P-C4'-P energy: -43.527
tors. eta vs tors. theta energy: -81.432
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: 6, replica: 2
=====================================
Write number: 205
Temperature: 1.105556
Total energy: -1009.950186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.950186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.719870 (E_RNA)
where:
Base-Base interactions energy: -720.998
where: short stacking energy: -277.723
Base-Backbone interact. energy: -0.940
local terms energy: -288.781477
where:
bonds (distance) C4'-P energy: -53.702
bonds (distance) P-C4' energy: -59.151
flat angles C4'-P-C4' energy: -62.623
flat angles P-C4'-P energy: -38.008
tors. eta vs tors. theta energy: -75.297
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: 1
=====================================
Write number: 205
Temperature: 1.166667
Total energy: -986.238766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.238766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.819027 (E_RNA)
where:
Base-Base interactions energy: -724.539
where: short stacking energy: -283.044
Base-Backbone interact. energy: -2.021
local terms energy: -260.258848
where:
bonds (distance) C4'-P energy: -43.369
bonds (distance) P-C4' energy: -49.421
flat angles C4'-P-C4' energy: -57.837
flat angles P-C4'-P energy: -33.321
tors. eta vs tors. theta energy: -76.311
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: 10
=====================================
Write number: 205
Temperature: 1.227778
Total energy: -946.371781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.371781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.635306 (E_RNA)
where:
Base-Base interactions energy: -709.553
where: short stacking energy: -255.087
Base-Backbone interact. energy: 9.385
local terms energy: -247.467639
where:
bonds (distance) C4'-P energy: -37.558
bonds (distance) P-C4' energy: -52.579
flat angles C4'-P-C4' energy: -54.427
flat angles P-C4'-P energy: -40.295
tors. eta vs tors. theta energy: -62.608
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 205
Temperature: 1.288889
Total energy: -867.729443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.729443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.967537 (E_RNA)
where:
Base-Base interactions energy: -620.909
where: short stacking energy: -219.112
Base-Backbone interact. energy: -3.007
local terms energy: -248.051966
where:
bonds (distance) C4'-P energy: -46.068
bonds (distance) P-C4' energy: -51.316
flat angles C4'-P-C4' energy: -49.968
flat angles P-C4'-P energy: -37.942
tors. eta vs tors. theta energy: -62.757
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: 10, replica: 7
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -870.400321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.400321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.231082 (E_RNA)
where:
Base-Base interactions energy: -623.687
where: short stacking energy: -243.049
Base-Backbone interact. energy: 1.934
local terms energy: -252.477326
where:
bonds (distance) C4'-P energy: -41.541
bonds (distance) P-C4' energy: -52.850
flat angles C4'-P-C4' energy: -57.571
flat angles P-C4'-P energy: -42.430
tors. eta vs tors. theta energy: -58.085
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 206
Temperature: 0.800000
Total energy: -1150.569447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.569447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.239909 (E_RNA)
where:
Base-Base interactions energy: -836.180
where: short stacking energy: -309.263
Base-Backbone interact. energy: -0.752
local terms energy: -314.308240
where:
bonds (distance) C4'-P energy: -62.589
bonds (distance) P-C4' energy: -60.994
flat angles C4'-P-C4' energy: -67.638
flat angles P-C4'-P energy: -37.872
tors. eta vs tors. theta energy: -85.215
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 206
Temperature: 0.861111
Total energy: -1110.405249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.405249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.735356 (E_RNA)
where:
Base-Base interactions energy: -793.051
where: short stacking energy: -306.188
Base-Backbone interact. energy: 4.584
local terms energy: -322.268208
where:
bonds (distance) C4'-P energy: -55.928
bonds (distance) P-C4' energy: -63.300
flat angles C4'-P-C4' energy: -68.092
flat angles P-C4'-P energy: -47.599
tors. eta vs tors. theta energy: -87.350
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 206
Temperature: 0.922222
Total energy: -1080.932645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.932645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.025622 (E_RNA)
where:
Base-Base interactions energy: -777.602
where: short stacking energy: -296.153
Base-Backbone interact. energy: -2.139
local terms energy: -302.284695
where:
bonds (distance) C4'-P energy: -56.635
bonds (distance) P-C4' energy: -51.880
flat angles C4'-P-C4' energy: -63.970
flat angles P-C4'-P energy: -48.239
tors. eta vs tors. theta energy: -81.562
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 206
Temperature: 0.983333
Total energy: -1034.095158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.095158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.699471 (E_RNA)
where:
Base-Base interactions energy: -734.911
where: short stacking energy: -291.984
Base-Backbone interact. energy: -2.435
local terms energy: -301.353594
where:
bonds (distance) C4'-P energy: -56.711
bonds (distance) P-C4' energy: -52.432
flat angles C4'-P-C4' energy: -69.093
flat angles P-C4'-P energy: -43.839
tors. eta vs tors. theta energy: -79.279
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: 3
=====================================
Write number: 206
Temperature: 1.044444
Total energy: -1025.541512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.541512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.436276 (E_RNA)
where:
Base-Base interactions energy: -737.382
where: short stacking energy: -280.003
Base-Backbone interact. energy: -0.219
local terms energy: -295.835073
where:
bonds (distance) C4'-P energy: -53.649
bonds (distance) P-C4' energy: -61.987
flat angles C4'-P-C4' energy: -58.273
flat angles P-C4'-P energy: -40.209
tors. eta vs tors. theta energy: -81.717
Dist. restrs. and SS energy: 7.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 206
Temperature: 1.105556
Total energy: -996.552996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.552996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.601391 (E_RNA)
where:
Base-Base interactions energy: -705.546
where: short stacking energy: -258.462
Base-Backbone interact. energy: 0.003
local terms energy: -292.058228
where:
bonds (distance) C4'-P energy: -55.001
bonds (distance) P-C4' energy: -63.043
flat angles C4'-P-C4' energy: -55.178
flat angles P-C4'-P energy: -44.238
tors. eta vs tors. theta energy: -74.598
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: 1
=====================================
Write number: 206
Temperature: 1.166667
Total energy: -949.873011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.873011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.867382 (E_RNA)
where:
Base-Base interactions energy: -694.484
where: short stacking energy: -260.954
Base-Backbone interact. energy: -2.404
local terms energy: -255.979750
where:
bonds (distance) C4'-P energy: -51.986
bonds (distance) P-C4' energy: -48.242
flat angles C4'-P-C4' energy: -49.430
flat angles P-C4'-P energy: -31.522
tors. eta vs tors. theta energy: -74.799
Dist. restrs. and SS energy: 2.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 206
Temperature: 1.227778
Total energy: -925.256910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.256910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.218684 (E_RNA)
where:
Base-Base interactions energy: -647.788
where: short stacking energy: -253.115
Base-Backbone interact. energy: -0.639
local terms energy: -281.790825
where:
bonds (distance) C4'-P energy: -55.258
bonds (distance) P-C4' energy: -49.667
flat angles C4'-P-C4' energy: -65.965
flat angles P-C4'-P energy: -42.057
tors. eta vs tors. theta energy: -68.843
Dist. restrs. and SS energy: 4.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 206
Temperature: 1.288889
Total energy: -866.226520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.226520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.101343 (E_RNA)
where:
Base-Base interactions energy: -625.096
where: short stacking energy: -231.434
Base-Backbone interact. energy: -1.390
local terms energy: -245.615940
where:
bonds (distance) C4'-P energy: -45.728
bonds (distance) P-C4' energy: -53.820
flat angles C4'-P-C4' energy: -49.468
flat angles P-C4'-P energy: -40.921
tors. eta vs tors. theta energy: -55.679
Dist. restrs. and SS energy: 5.875 (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: 206
Temperature: 1.350000
Total energy: -848.965618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.965618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.321255 (E_RNA)
where:
Base-Base interactions energy: -604.202
where: short stacking energy: -229.572
Base-Backbone interact. energy: -1.159
local terms energy: -246.960706
where:
bonds (distance) C4'-P energy: -38.667
bonds (distance) P-C4' energy: -46.095
flat angles C4'-P-C4' energy: -56.520
flat angles P-C4'-P energy: -36.210
tors. eta vs tors. theta energy: -69.468
Dist. restrs. and SS energy: 3.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 207
Temperature: 0.800000
Total energy: -1147.169679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.169679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.763803 (E_RNA)
where:
Base-Base interactions energy: -825.107
where: short stacking energy: -307.205
Base-Backbone interact. energy: -1.146
local terms energy: -321.510633
where:
bonds (distance) C4'-P energy: -63.752
bonds (distance) P-C4' energy: -56.496
flat angles C4'-P-C4' energy: -67.000
flat angles P-C4'-P energy: -46.682
tors. eta vs tors. theta energy: -87.581
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 207
Temperature: 0.861111
Total energy: -1117.243748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.243748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.712399 (E_RNA)
where:
Base-Base interactions energy: -807.643
where: short stacking energy: -297.185
Base-Backbone interact. energy: -1.763
local terms energy: -308.305993
where:
bonds (distance) C4'-P energy: -50.465
bonds (distance) P-C4' energy: -63.832
flat angles C4'-P-C4' energy: -63.352
flat angles P-C4'-P energy: -42.640
tors. eta vs tors. theta energy: -88.017
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 207
Temperature: 0.922222
Total energy: -1111.232201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.232201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.124601 (E_RNA)
where:
Base-Base interactions energy: -782.456
where: short stacking energy: -308.070
Base-Backbone interact. energy: 1.121
local terms energy: -330.790352
where:
bonds (distance) C4'-P energy: -67.576
bonds (distance) P-C4' energy: -65.457
flat angles C4'-P-C4' energy: -68.920
flat angles P-C4'-P energy: -45.819
tors. eta vs tors. theta energy: -83.019
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: 6
=====================================
Write number: 207
Temperature: 0.983333
Total energy: -1032.057612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.057612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.781253 (E_RNA)
where:
Base-Base interactions energy: -737.554
where: short stacking energy: -298.522
Base-Backbone interact. energy: -0.978
local terms energy: -298.249980
where:
bonds (distance) C4'-P energy: -59.704
bonds (distance) P-C4' energy: -54.462
flat angles C4'-P-C4' energy: -63.419
flat angles P-C4'-P energy: -41.347
tors. eta vs tors. theta energy: -79.317
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: 5, replica: 3
=====================================
Write number: 207
Temperature: 1.044444
Total energy: -1013.454332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.454332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.963842 (E_RNA)
where:
Base-Base interactions energy: -717.729
where: short stacking energy: -281.012
Base-Backbone interact. energy: 1.027
local terms energy: -304.261191
where:
bonds (distance) C4'-P energy: -53.084
bonds (distance) P-C4' energy: -60.851
flat angles C4'-P-C4' energy: -61.016
flat angles P-C4'-P energy: -39.047
tors. eta vs tors. theta energy: -90.263
Dist. restrs. and SS energy: 7.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 207
Temperature: 1.105556
Total energy: -1000.878414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.878414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.162682 (E_RNA)
where:
Base-Base interactions energy: -712.227
where: short stacking energy: -274.793
Base-Backbone interact. energy: -3.105
local terms energy: -286.829878
where:
bonds (distance) C4'-P energy: -54.188
bonds (distance) P-C4' energy: -50.604
flat angles C4'-P-C4' energy: -63.774
flat angles P-C4'-P energy: -45.429
tors. eta vs tors. theta energy: -72.835
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 207
Temperature: 1.166667
Total energy: -1010.988701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.988701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.399515 (E_RNA)
where:
Base-Base interactions energy: -729.374
where: short stacking energy: -282.077
Base-Backbone interact. energy: -1.844
local terms energy: -287.181681
where:
bonds (distance) C4'-P energy: -55.251
bonds (distance) P-C4' energy: -47.342
flat angles C4'-P-C4' energy: -60.611
flat angles P-C4'-P energy: -41.673
tors. eta vs tors. theta energy: -82.304
Dist. restrs. and SS energy: 7.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 207
Temperature: 1.227778
Total energy: -937.332134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.332134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.909733 (E_RNA)
where:
Base-Base interactions energy: -686.886
where: short stacking energy: -249.318
Base-Backbone interact. energy: -0.094
local terms energy: -251.930330
where:
bonds (distance) C4'-P energy: -36.637
bonds (distance) P-C4' energy: -54.118
flat angles C4'-P-C4' energy: -63.251
flat angles P-C4'-P energy: -34.180
tors. eta vs tors. theta energy: -63.744
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: 7
=====================================
Write number: 207
Temperature: 1.288889
Total energy: -902.416348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.416348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.803265 (E_RNA)
where:
Base-Base interactions energy: -679.686
where: short stacking energy: -253.631
Base-Backbone interact. energy: -2.544
local terms energy: -221.573244
where:
bonds (distance) C4'-P energy: -35.605
bonds (distance) P-C4' energy: -43.992
flat angles C4'-P-C4' energy: -50.555
flat angles P-C4'-P energy: -25.429
tors. eta vs tors. theta energy: -65.992
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: 10, replica: 8
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -839.387184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.387184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.566017 (E_RNA)
where:
Base-Base interactions energy: -597.103
where: short stacking energy: -229.459
Base-Backbone interact. energy: -0.071
local terms energy: -250.391576
where:
bonds (distance) C4'-P energy: -52.407
bonds (distance) P-C4' energy: -52.226
flat angles C4'-P-C4' energy: -43.163
flat angles P-C4'-P energy: -33.728
tors. eta vs tors. theta energy: -68.868
Dist. restrs. and SS energy: 8.179 (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: 5
=====================================
Write number: 208
Temperature: 0.800000
Total energy: -1160.986063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.986063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.259283 (E_RNA)
where:
Base-Base interactions energy: -833.511
where: short stacking energy: -317.899
Base-Backbone interact. energy: -1.086
local terms energy: -326.662015
where:
bonds (distance) C4'-P energy: -65.627
bonds (distance) P-C4' energy: -58.131
flat angles C4'-P-C4' energy: -72.518
flat angles P-C4'-P energy: -42.421
tors. eta vs tors. theta energy: -87.964
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: 4
=====================================
Write number: 208
Temperature: 0.861111
Total energy: -1134.873109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.873109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.526838 (E_RNA)
where:
Base-Base interactions energy: -817.914
where: short stacking energy: -319.781
Base-Backbone interact. energy: -1.728
local terms energy: -315.884331
where:
bonds (distance) C4'-P energy: -61.320
bonds (distance) P-C4' energy: -61.640
flat angles C4'-P-C4' energy: -65.915
flat angles P-C4'-P energy: -35.826
tors. eta vs tors. theta energy: -91.183
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 208
Temperature: 0.922222
Total energy: -1097.852282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.852282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.430706 (E_RNA)
where:
Base-Base interactions energy: -783.602
where: short stacking energy: -305.564
Base-Backbone interact. energy: -2.858
local terms energy: -311.970300
where:
bonds (distance) C4'-P energy: -57.205
bonds (distance) P-C4' energy: -59.653
flat angles C4'-P-C4' energy: -68.103
flat angles P-C4'-P energy: -43.183
tors. eta vs tors. theta energy: -83.827
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: 6
=====================================
Write number: 208
Temperature: 0.983333
Total energy: -1042.081999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.081999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.599978 (E_RNA)
where:
Base-Base interactions energy: -754.905
where: short stacking energy: -283.563
Base-Backbone interact. energy: -1.556
local terms energy: -288.138417
where:
bonds (distance) C4'-P energy: -53.323
bonds (distance) P-C4' energy: -46.338
flat angles C4'-P-C4' energy: -64.620
flat angles P-C4'-P energy: -42.535
tors. eta vs tors. theta energy: -81.323
Dist. restrs. and SS energy: 2.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 208
Temperature: 1.044444
Total energy: -1028.548724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.548724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.569488 (E_RNA)
where:
Base-Base interactions energy: -740.855
where: short stacking energy: -286.516
Base-Backbone interact. energy: -0.517
local terms energy: -288.197028
where:
bonds (distance) C4'-P energy: -52.464
bonds (distance) P-C4' energy: -61.511
flat angles C4'-P-C4' energy: -60.187
flat angles P-C4'-P energy: -38.959
tors. eta vs tors. theta energy: -75.076
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: 6, replica: 3
=====================================
Write number: 208
Temperature: 1.105556
Total energy: -997.984877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.984877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.827892 (E_RNA)
where:
Base-Base interactions energy: -712.808
where: short stacking energy: -276.962
Base-Backbone interact. energy: -1.980
local terms energy: -288.039985
where:
bonds (distance) C4'-P energy: -54.351
bonds (distance) P-C4' energy: -45.162
flat angles C4'-P-C4' energy: -61.572
flat angles P-C4'-P energy: -48.575
tors. eta vs tors. theta energy: -78.380
Dist. restrs. and SS energy: 4.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 208
Temperature: 1.166667
Total energy: -950.066285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.066285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.299808 (E_RNA)
where:
Base-Base interactions energy: -682.152
where: short stacking energy: -265.303
Base-Backbone interact. energy: -1.227
local terms energy: -275.921108
where:
bonds (distance) C4'-P energy: -61.723
bonds (distance) P-C4' energy: -46.087
flat angles C4'-P-C4' energy: -53.962
flat angles P-C4'-P energy: -35.854
tors. eta vs tors. theta energy: -78.296
Dist. restrs. and SS energy: 9.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 208
Temperature: 1.227778
Total energy: -948.793739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.793739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.465295 (E_RNA)
where:
Base-Base interactions energy: -687.647
where: short stacking energy: -266.680
Base-Backbone interact. energy: -0.820
local terms energy: -261.998411
where:
bonds (distance) C4'-P energy: -52.091
bonds (distance) P-C4' energy: -43.064
flat angles C4'-P-C4' energy: -63.331
flat angles P-C4'-P energy: -37.334
tors. eta vs tors. theta energy: -66.179
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 208
Temperature: 1.288889
Total energy: -878.368567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.368567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.320081 (E_RNA)
where:
Base-Base interactions energy: -642.378
where: short stacking energy: -247.130
Base-Backbone interact. energy: -1.537
local terms energy: -237.405184
where:
bonds (distance) C4'-P energy: -39.696
bonds (distance) P-C4' energy: -48.270
flat angles C4'-P-C4' energy: -51.171
flat angles P-C4'-P energy: -39.787
tors. eta vs tors. theta energy: -58.480
Dist. restrs. and SS energy: 2.952 (S_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: 208
Temperature: 1.350000
Total energy: -852.679899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.679899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.265937 (E_RNA)
where:
Base-Base interactions energy: -620.586
where: short stacking energy: -238.867
Base-Backbone interact. energy: 3.504
local terms energy: -237.184117
where:
bonds (distance) C4'-P energy: -38.756
bonds (distance) P-C4' energy: -38.181
flat angles C4'-P-C4' energy: -55.615
flat angles P-C4'-P energy: -37.435
tors. eta vs tors. theta energy: -67.197
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: 1, replica: 5
=====================================
Write number: 209
Temperature: 0.800000
Total energy: -1166.473459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.473459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.993756 (E_RNA)
where:
Base-Base interactions energy: -830.873
where: short stacking energy: -315.868
Base-Backbone interact. energy: -1.003
local terms energy: -335.117931
where:
bonds (distance) C4'-P energy: -64.094
bonds (distance) P-C4' energy: -59.985
flat angles C4'-P-C4' energy: -72.921
flat angles P-C4'-P energy: -47.100
tors. eta vs tors. theta energy: -91.018
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 209
Temperature: 0.861111
Total energy: -1114.909828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.909828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.665207 (E_RNA)
where:
Base-Base interactions energy: -803.711
where: short stacking energy: -317.939
Base-Backbone interact. energy: -0.706
local terms energy: -311.247706
where:
bonds (distance) C4'-P energy: -56.806
bonds (distance) P-C4' energy: -59.465
flat angles C4'-P-C4' energy: -67.829
flat angles P-C4'-P energy: -36.736
tors. eta vs tors. theta energy: -90.412
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: 9
=====================================
Write number: 209
Temperature: 0.922222
Total energy: -1085.991829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.991829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.110418 (E_RNA)
where:
Base-Base interactions energy: -773.235
where: short stacking energy: -295.689
Base-Backbone interact. energy: -2.173
local terms energy: -311.702510
where:
bonds (distance) C4'-P energy: -63.531
bonds (distance) P-C4' energy: -61.887
flat angles C4'-P-C4' energy: -61.128
flat angles P-C4'-P energy: -42.818
tors. eta vs tors. theta energy: -82.339
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: 4, replica: 6
=====================================
Write number: 209
Temperature: 0.983333
Total energy: -1049.819270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.819270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.423546 (E_RNA)
where:
Base-Base interactions energy: -758.049
where: short stacking energy: -300.182
Base-Backbone interact. energy: 0.852
local terms energy: -298.227022
where:
bonds (distance) C4'-P energy: -60.234
bonds (distance) P-C4' energy: -54.317
flat angles C4'-P-C4' energy: -64.759
flat angles P-C4'-P energy: -41.084
tors. eta vs tors. theta energy: -77.833
Dist. restrs. and SS energy: 5.604 (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: 2
=====================================
Write number: 209
Temperature: 1.044444
Total energy: -1026.018841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.018841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.461728 (E_RNA)
where:
Base-Base interactions energy: -745.109
where: short stacking energy: -288.513
Base-Backbone interact. energy: -0.373
local terms energy: -280.980156
where:
bonds (distance) C4'-P energy: -48.371
bonds (distance) P-C4' energy: -52.354
flat angles C4'-P-C4' energy: -62.717
flat angles P-C4'-P energy: -34.380
tors. eta vs tors. theta energy: -83.157
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 209
Temperature: 1.105556
Total energy: -994.696392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.696392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.163258 (E_RNA)
where:
Base-Base interactions energy: -720.267
where: short stacking energy: -272.151
Base-Backbone interact. energy: -1.937
local terms energy: -282.958980
where:
bonds (distance) C4'-P energy: -38.929
bonds (distance) P-C4' energy: -58.814
flat angles C4'-P-C4' energy: -65.301
flat angles P-C4'-P energy: -45.196
tors. eta vs tors. theta energy: -74.719
Dist. restrs. and SS energy: 10.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 209
Temperature: 1.166667
Total energy: -941.369615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.369615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.614269 (E_RNA)
where:
Base-Base interactions energy: -669.203
where: short stacking energy: -259.189
Base-Backbone interact. energy: -3.271
local terms energy: -273.140678
where:
bonds (distance) C4'-P energy: -47.887
bonds (distance) P-C4' energy: -52.711
flat angles C4'-P-C4' energy: -63.076
flat angles P-C4'-P energy: -42.059
tors. eta vs tors. theta energy: -67.407
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: 8, replica: 10
=====================================
Write number: 209
Temperature: 1.227778
Total energy: -934.245524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.245524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.186375 (E_RNA)
where:
Base-Base interactions energy: -672.668
where: short stacking energy: -251.875
Base-Backbone interact. energy: 1.090
local terms energy: -264.609089
where:
bonds (distance) C4'-P energy: -43.669
bonds (distance) P-C4' energy: -49.527
flat angles C4'-P-C4' energy: -61.447
flat angles P-C4'-P energy: -39.445
tors. eta vs tors. theta energy: -70.520
Dist. restrs. and SS energy: 1.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 209
Temperature: 1.288889
Total energy: -866.401160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.401160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.411664 (E_RNA)
where:
Base-Base interactions energy: -627.464
where: short stacking energy: -231.213
Base-Backbone interact. energy: 2.138
local terms energy: -244.085714
where:
bonds (distance) C4'-P energy: -51.957
bonds (distance) P-C4' energy: -44.577
flat angles C4'-P-C4' energy: -59.451
flat angles P-C4'-P energy: -29.388
tors. eta vs tors. theta energy: -58.713
Dist. restrs. and SS energy: 3.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -840.849410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.849410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.007483 (E_RNA)
where:
Base-Base interactions energy: -601.647
where: short stacking energy: -232.950
Base-Backbone interact. energy: -1.886
local terms energy: -242.473945
where:
bonds (distance) C4'-P energy: -41.654
bonds (distance) P-C4' energy: -47.077
flat angles C4'-P-C4' energy: -57.256
flat angles P-C4'-P energy: -35.397
tors. eta vs tors. theta energy: -61.090
Dist. restrs. and SS energy: 5.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 210
Temperature: 0.800000
Total energy: -1157.942645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.942645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.566162 (E_RNA)
where:
Base-Base interactions energy: -834.767
where: short stacking energy: -317.971
Base-Backbone interact. energy: -0.918
local terms energy: -322.881260
where:
bonds (distance) C4'-P energy: -55.855
bonds (distance) P-C4' energy: -61.850
flat angles C4'-P-C4' energy: -68.230
flat angles P-C4'-P energy: -46.295
tors. eta vs tors. theta energy: -90.651
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: 4
=====================================
Write number: 210
Temperature: 0.861111
Total energy: -1112.821895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.821895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.716057 (E_RNA)
where:
Base-Base interactions energy: -790.521
where: short stacking energy: -305.697
Base-Backbone interact. energy: -0.027
local terms energy: -323.167808
where:
bonds (distance) C4'-P energy: -65.148
bonds (distance) P-C4' energy: -62.523
flat angles C4'-P-C4' energy: -62.362
flat angles P-C4'-P energy: -46.708
tors. eta vs tors. theta energy: -86.427
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 210
Temperature: 0.922222
Total energy: -1082.308686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.308686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.809683 (E_RNA)
where:
Base-Base interactions energy: -773.178
where: short stacking energy: -284.534
Base-Backbone interact. energy: -2.324
local terms energy: -307.307368
where:
bonds (distance) C4'-P energy: -57.623
bonds (distance) P-C4' energy: -58.531
flat angles C4'-P-C4' energy: -65.539
flat angles P-C4'-P energy: -48.795
tors. eta vs tors. theta energy: -76.821
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 210
Temperature: 0.983333
Total energy: -1065.453749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.453749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.349540 (E_RNA)
where:
Base-Base interactions energy: -763.404
where: short stacking energy: -283.303
Base-Backbone interact. energy: -1.791
local terms energy: -304.154367
where:
bonds (distance) C4'-P energy: -59.562
bonds (distance) P-C4' energy: -67.172
flat angles C4'-P-C4' energy: -64.835
flat angles P-C4'-P energy: -29.430
tors. eta vs tors. theta energy: -83.156
Dist. restrs. and SS energy: 3.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 210
Temperature: 1.044444
Total energy: -1053.116999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.116999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.914894 (E_RNA)
where:
Base-Base interactions energy: -778.280
where: short stacking energy: -306.882
Base-Backbone interact. energy: 2.222
local terms energy: -277.857033
where:
bonds (distance) C4'-P energy: -44.458
bonds (distance) P-C4' energy: -50.508
flat angles C4'-P-C4' energy: -59.798
flat angles P-C4'-P energy: -38.442
tors. eta vs tors. theta energy: -84.650
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 210
Temperature: 1.105556
Total energy: -989.025548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.025548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.314962 (E_RNA)
where:
Base-Base interactions energy: -720.162
where: short stacking energy: -274.057
Base-Backbone interact. energy: -2.131
local terms energy: -269.021767
where:
bonds (distance) C4'-P energy: -50.725
bonds (distance) P-C4' energy: -52.766
flat angles C4'-P-C4' energy: -63.772
flat angles P-C4'-P energy: -28.638
tors. eta vs tors. theta energy: -73.121
Dist. restrs. and SS energy: 2.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 210
Temperature: 1.166667
Total energy: -946.527975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.527975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.188781 (E_RNA)
where:
Base-Base interactions energy: -696.340
where: short stacking energy: -277.770
Base-Backbone interact. energy: -2.159
local terms energy: -250.689692
where:
bonds (distance) C4'-P energy: -44.134
bonds (distance) P-C4' energy: -48.533
flat angles C4'-P-C4' energy: -57.278
flat angles P-C4'-P energy: -34.593
tors. eta vs tors. theta energy: -66.153
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: 8, replica: 1
=====================================
Write number: 210
Temperature: 1.227778
Total energy: -916.071072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.071072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.787481 (E_RNA)
where:
Base-Base interactions energy: -673.263
where: short stacking energy: -250.696
Base-Backbone interact. energy: -0.485
local terms energy: -244.039733
where:
bonds (distance) C4'-P energy: -46.596
bonds (distance) P-C4' energy: -48.495
flat angles C4'-P-C4' energy: -55.221
flat angles P-C4'-P energy: -35.374
tors. eta vs tors. theta energy: -58.354
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 210
Temperature: 1.288889
Total energy: -877.774260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.774260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.552457 (E_RNA)
where:
Base-Base interactions energy: -633.425
where: short stacking energy: -234.911
Base-Backbone interact. energy: -0.757
local terms energy: -244.369725
where:
bonds (distance) C4'-P energy: -40.915
bonds (distance) P-C4' energy: -49.944
flat angles C4'-P-C4' energy: -54.545
flat angles P-C4'-P energy: -40.620
tors. eta vs tors. theta energy: -58.346
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -860.793448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.793448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.958484 (E_RNA)
where:
Base-Base interactions energy: -615.518
where: short stacking energy: -233.427
Base-Backbone interact. energy: -1.075
local terms energy: -251.364964
where:
bonds (distance) C4'-P energy: -49.856
bonds (distance) P-C4' energy: -48.071
flat angles C4'-P-C4' energy: -58.001
flat angles P-C4'-P energy: -25.816
tors. eta vs tors. theta energy: -69.620
Dist. restrs. and SS energy: 7.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 211
Temperature: 0.800000
Total energy: -1134.536819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.536819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.133331 (E_RNA)
where:
Base-Base interactions energy: -813.338
where: short stacking energy: -307.963
Base-Backbone interact. energy: -0.131
local terms energy: -321.664285
where:
bonds (distance) C4'-P energy: -60.020
bonds (distance) P-C4' energy: -65.670
flat angles C4'-P-C4' energy: -65.567
flat angles P-C4'-P energy: -44.716
tors. eta vs tors. theta energy: -85.691
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 211
Temperature: 0.861111
Total energy: -1105.077168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.077168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.601851 (E_RNA)
where:
Base-Base interactions energy: -799.177
where: short stacking energy: -299.413
Base-Backbone interact. energy: 0.040
local terms energy: -306.464063
where:
bonds (distance) C4'-P energy: -51.075
bonds (distance) P-C4' energy: -57.610
flat angles C4'-P-C4' energy: -64.305
flat angles P-C4'-P energy: -46.101
tors. eta vs tors. theta energy: -87.373
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 211
Temperature: 0.922222
Total energy: -1098.486340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.486340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.234053 (E_RNA)
where:
Base-Base interactions energy: -779.488
where: short stacking energy: -300.942
Base-Backbone interact. energy: 2.315
local terms energy: -322.061868
where:
bonds (distance) C4'-P energy: -56.466
bonds (distance) P-C4' energy: -62.705
flat angles C4'-P-C4' energy: -68.989
flat angles P-C4'-P energy: -48.373
tors. eta vs tors. theta energy: -85.529
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: 211
Temperature: 0.983333
Total energy: -1061.710569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.710569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.136657 (E_RNA)
where:
Base-Base interactions energy: -752.508
where: short stacking energy: -290.979
Base-Backbone interact. energy: -2.260
local terms energy: -312.368212
where:
bonds (distance) C4'-P energy: -60.799
bonds (distance) P-C4' energy: -59.549
flat angles C4'-P-C4' energy: -64.199
flat angles P-C4'-P energy: -50.608
tors. eta vs tors. theta energy: -77.213
Dist. restrs. and SS energy: 5.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 211
Temperature: 1.044444
Total energy: -1045.680678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.680678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.796327 (E_RNA)
where:
Base-Base interactions energy: -759.301
where: short stacking energy: -289.779
Base-Backbone interact. energy: -1.985
local terms energy: -285.510451
where:
bonds (distance) C4'-P energy: -51.249
bonds (distance) P-C4' energy: -58.414
flat angles C4'-P-C4' energy: -57.078
flat angles P-C4'-P energy: -41.744
tors. eta vs tors. theta energy: -77.025
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: 6, replica: 3
=====================================
Write number: 211
Temperature: 1.105556
Total energy: -992.516418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.516418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.053639 (E_RNA)
where:
Base-Base interactions energy: -723.312
where: short stacking energy: -277.733
Base-Backbone interact. energy: 0.353
local terms energy: -275.095143
where:
bonds (distance) C4'-P energy: -48.608
bonds (distance) P-C4' energy: -50.830
flat angles C4'-P-C4' energy: -59.038
flat angles P-C4'-P energy: -45.391
tors. eta vs tors. theta energy: -71.229
Dist. restrs. and SS energy: 5.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 211
Temperature: 1.166667
Total energy: -957.232115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.232115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.827595 (E_RNA)
where:
Base-Base interactions energy: -692.992
where: short stacking energy: -270.530
Base-Backbone interact. energy: -0.117
local terms energy: -265.718953
where:
bonds (distance) C4'-P energy: -38.199
bonds (distance) P-C4' energy: -44.724
flat angles C4'-P-C4' energy: -61.542
flat angles P-C4'-P energy: -42.218
tors. eta vs tors. theta energy: -79.036
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 211
Temperature: 1.227778
Total energy: -938.262424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.262424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.788397 (E_RNA)
where:
Base-Base interactions energy: -685.425
where: short stacking energy: -260.470
Base-Backbone interact. energy: -2.757
local terms energy: -257.606337
where:
bonds (distance) C4'-P energy: -54.725
bonds (distance) P-C4' energy: -53.928
flat angles C4'-P-C4' energy: -49.425
flat angles P-C4'-P energy: -30.308
tors. eta vs tors. theta energy: -69.220
Dist. restrs. and SS energy: 7.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 211
Temperature: 1.288889
Total energy: -873.057906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.057906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.724938 (E_RNA)
where:
Base-Base interactions energy: -636.659
where: short stacking energy: -240.828
Base-Backbone interact. energy: 2.535
local terms energy: -244.600163
where:
bonds (distance) C4'-P energy: -45.886
bonds (distance) P-C4' energy: -42.219
flat angles C4'-P-C4' energy: -52.599
flat angles P-C4'-P energy: -39.191
tors. eta vs tors. theta energy: -64.705
Dist. restrs. and SS energy: 5.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -865.113054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.113054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.196420 (E_RNA)
where:
Base-Base interactions energy: -627.249
where: short stacking energy: -233.897
Base-Backbone interact. energy: 3.618
local terms energy: -249.565491
where:
bonds (distance) C4'-P energy: -34.571
bonds (distance) P-C4' energy: -50.332
flat angles C4'-P-C4' energy: -62.721
flat angles P-C4'-P energy: -32.908
tors. eta vs tors. theta energy: -69.033
Dist. restrs. and SS energy: 8.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 212
Temperature: 0.800000
Total energy: -1154.724614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.724614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.175563 (E_RNA)
where:
Base-Base interactions energy: -831.987
where: short stacking energy: -321.408
Base-Backbone interact. energy: -1.027
local terms energy: -322.161427
where:
bonds (distance) C4'-P energy: -54.688
bonds (distance) P-C4' energy: -63.432
flat angles C4'-P-C4' energy: -73.606
flat angles P-C4'-P energy: -46.797
tors. eta vs tors. theta energy: -83.639
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: 4
=====================================
Write number: 212
Temperature: 0.861111
Total energy: -1107.179375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.179375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.764123 (E_RNA)
where:
Base-Base interactions energy: -785.832
where: short stacking energy: -306.269
Base-Backbone interact. energy: 0.535
local terms energy: -322.466662
where:
bonds (distance) C4'-P energy: -64.062
bonds (distance) P-C4' energy: -61.870
flat angles C4'-P-C4' energy: -65.803
flat angles P-C4'-P energy: -50.483
tors. eta vs tors. theta energy: -80.248
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: 3, replica: 9
=====================================
Write number: 212
Temperature: 0.922222
Total energy: -1100.534750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.534750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.892032 (E_RNA)
where:
Base-Base interactions energy: -790.831
where: short stacking energy: -290.589
Base-Backbone interact. energy: 2.078
local terms energy: -312.139005
where:
bonds (distance) C4'-P energy: -63.357
bonds (distance) P-C4' energy: -52.504
flat angles C4'-P-C4' energy: -69.094
flat angles P-C4'-P energy: -41.766
tors. eta vs tors. theta energy: -85.417
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: 6
=====================================
Write number: 212
Temperature: 0.983333
Total energy: -1052.149557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.149557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.463778 (E_RNA)
where:
Base-Base interactions energy: -743.205
where: short stacking energy: -277.047
Base-Backbone interact. energy: 0.883
local terms energy: -316.142249
where:
bonds (distance) C4'-P energy: -62.234
bonds (distance) P-C4' energy: -58.337
flat angles C4'-P-C4' energy: -69.351
flat angles P-C4'-P energy: -44.789
tors. eta vs tors. theta energy: -81.432
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: 5, replica: 2
=====================================
Write number: 212
Temperature: 1.044444
Total energy: -1021.482765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.482765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.061543 (E_RNA)
where:
Base-Base interactions energy: -744.109
where: short stacking energy: -274.401
Base-Backbone interact. energy: 0.377
local terms energy: -278.330201
where:
bonds (distance) C4'-P energy: -44.317
bonds (distance) P-C4' energy: -62.043
flat angles C4'-P-C4' energy: -61.409
flat angles P-C4'-P energy: -32.904
tors. eta vs tors. theta energy: -77.658
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 212
Temperature: 1.105556
Total energy: -995.423146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.423146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.657134 (E_RNA)
where:
Base-Base interactions energy: -713.391
where: short stacking energy: -277.966
Base-Backbone interact. energy: -0.467
local terms energy: -289.798926
where:
bonds (distance) C4'-P energy: -52.083
bonds (distance) P-C4' energy: -59.873
flat angles C4'-P-C4' energy: -58.651
flat angles P-C4'-P energy: -50.812
tors. eta vs tors. theta energy: -68.380
Dist. restrs. and SS energy: 8.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 212
Temperature: 1.166667
Total energy: -961.613509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.613509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.115798 (E_RNA)
where:
Base-Base interactions energy: -693.451
where: short stacking energy: -265.612
Base-Backbone interact. energy: -1.132
local terms energy: -274.533009
where:
bonds (distance) C4'-P energy: -53.393
bonds (distance) P-C4' energy: -56.604
flat angles C4'-P-C4' energy: -51.468
flat angles P-C4'-P energy: -35.186
tors. eta vs tors. theta energy: -77.882
Dist. restrs. and SS energy: 7.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 212
Temperature: 1.227778
Total energy: -935.206243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.206243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.215408 (E_RNA)
where:
Base-Base interactions energy: -672.012
where: short stacking energy: -253.644
Base-Backbone interact. energy: 0.048
local terms energy: -265.250970
where:
bonds (distance) C4'-P energy: -43.727
bonds (distance) P-C4' energy: -60.685
flat angles C4'-P-C4' energy: -55.632
flat angles P-C4'-P energy: -36.013
tors. eta vs tors. theta energy: -69.194
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 212
Temperature: 1.288889
Total energy: -906.175301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.175301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.049654 (E_RNA)
where:
Base-Base interactions energy: -635.956
where: short stacking energy: -250.543
Base-Backbone interact. energy: 0.289
local terms energy: -272.382695
where:
bonds (distance) C4'-P energy: -56.442
bonds (distance) P-C4' energy: -51.357
flat angles C4'-P-C4' energy: -56.477
flat angles P-C4'-P energy: -35.285
tors. eta vs tors. theta energy: -72.822
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -860.348585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.348585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.074027 (E_RNA)
where:
Base-Base interactions energy: -615.147
where: short stacking energy: -226.096
Base-Backbone interact. energy: -1.156
local terms energy: -249.770689
where:
bonds (distance) C4'-P energy: -57.975
bonds (distance) P-C4' energy: -51.001
flat angles C4'-P-C4' energy: -47.650
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -66.269
Dist. restrs. and SS energy: 5.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 213
Temperature: 0.800000
Total energy: -1140.925974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.925974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.389843 (E_RNA)
where:
Base-Base interactions energy: -827.769
where: short stacking energy: -305.753
Base-Backbone interact. energy: -0.415
local terms energy: -313.206088
where:
bonds (distance) C4'-P energy: -62.930
bonds (distance) P-C4' energy: -54.344
flat angles C4'-P-C4' energy: -70.825
flat angles P-C4'-P energy: -40.772
tors. eta vs tors. theta energy: -84.335
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: 4
=====================================
Write number: 213
Temperature: 0.861111
Total energy: -1114.237318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.237318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.378364 (E_RNA)
where:
Base-Base interactions energy: -797.203
where: short stacking energy: -298.196
Base-Backbone interact. energy: -1.622
local terms energy: -316.552776
where:
bonds (distance) C4'-P energy: -54.986
bonds (distance) P-C4' energy: -65.136
flat angles C4'-P-C4' energy: -67.192
flat angles P-C4'-P energy: -46.019
tors. eta vs tors. theta energy: -83.220
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: 3, replica: 9
=====================================
Write number: 213
Temperature: 0.922222
Total energy: -1090.374058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.374058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.835570 (E_RNA)
where:
Base-Base interactions energy: -783.403
where: short stacking energy: -284.077
Base-Backbone interact. energy: 2.207
local terms energy: -309.639254
where:
bonds (distance) C4'-P energy: -60.205
bonds (distance) P-C4' energy: -58.582
flat angles C4'-P-C4' energy: -68.115
flat angles P-C4'-P energy: -38.816
tors. eta vs tors. theta energy: -83.922
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 213
Temperature: 0.983333
Total energy: -1063.990971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.990971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.493772 (E_RNA)
where:
Base-Base interactions energy: -769.592
where: short stacking energy: -296.722
Base-Backbone interact. energy: -2.072
local terms energy: -297.830235
where:
bonds (distance) C4'-P energy: -62.551
bonds (distance) P-C4' energy: -55.789
flat angles C4'-P-C4' energy: -60.296
flat angles P-C4'-P energy: -38.508
tors. eta vs tors. theta energy: -80.686
Dist. restrs. and SS energy: 5.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 213
Temperature: 1.044444
Total energy: -1024.127904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.127904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.837652 (E_RNA)
where:
Base-Base interactions energy: -741.747
where: short stacking energy: -277.240
Base-Backbone interact. energy: -1.590
local terms energy: -281.500619
where:
bonds (distance) C4'-P energy: -55.033
bonds (distance) P-C4' energy: -54.287
flat angles C4'-P-C4' energy: -56.732
flat angles P-C4'-P energy: -38.158
tors. eta vs tors. theta energy: -77.291
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 213
Temperature: 1.105556
Total energy: -983.403565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.403565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.848841 (E_RNA)
where:
Base-Base interactions energy: -717.552
where: short stacking energy: -283.936
Base-Backbone interact. energy: -2.369
local terms energy: -271.927769
where:
bonds (distance) C4'-P energy: -47.899
bonds (distance) P-C4' energy: -44.229
flat angles C4'-P-C4' energy: -63.320
flat angles P-C4'-P energy: -40.694
tors. eta vs tors. theta energy: -75.786
Dist. restrs. and SS energy: 8.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 213
Temperature: 1.166667
Total energy: -979.316139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.316139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.544024 (E_RNA)
where:
Base-Base interactions energy: -714.319
where: short stacking energy: -270.349
Base-Backbone interact. energy: -1.519
local terms energy: -269.705470
where:
bonds (distance) C4'-P energy: -49.874
bonds (distance) P-C4' energy: -43.124
flat angles C4'-P-C4' energy: -58.119
flat angles P-C4'-P energy: -43.325
tors. eta vs tors. theta energy: -75.264
Dist. restrs. and SS energy: 6.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 213
Temperature: 1.227778
Total energy: -929.577992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.577992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.180234 (E_RNA)
where:
Base-Base interactions energy: -657.369
where: short stacking energy: -244.869
Base-Backbone interact. energy: 1.464
local terms energy: -275.275421
where:
bonds (distance) C4'-P energy: -53.614
bonds (distance) P-C4' energy: -58.950
flat angles C4'-P-C4' energy: -56.711
flat angles P-C4'-P energy: -47.642
tors. eta vs tors. theta energy: -58.358
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: 9, replica: 7
=====================================
Write number: 213
Temperature: 1.288889
Total energy: -899.818317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.818317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.652840 (E_RNA)
where:
Base-Base interactions energy: -642.556
where: short stacking energy: -234.631
Base-Backbone interact. energy: -0.808
local terms energy: -260.288689
where:
bonds (distance) C4'-P energy: -51.545
bonds (distance) P-C4' energy: -55.621
flat angles C4'-P-C4' energy: -60.136
flat angles P-C4'-P energy: -33.540
tors. eta vs tors. theta energy: -59.446
Dist. restrs. and SS energy: 3.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -822.219309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.219309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.148927 (E_RNA)
where:
Base-Base interactions energy: -602.700
where: short stacking energy: -240.492
Base-Backbone interact. energy: 3.677
local terms energy: -236.126619
where:
bonds (distance) C4'-P energy: -47.598
bonds (distance) P-C4' energy: -46.663
flat angles C4'-P-C4' energy: -50.101
flat angles P-C4'-P energy: -27.845
tors. eta vs tors. theta energy: -63.919
Dist. restrs. and SS energy: 12.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 214
Temperature: 0.800000
Total energy: -1154.142685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.142685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.605592 (E_RNA)
where:
Base-Base interactions energy: -828.548
where: short stacking energy: -319.396
Base-Backbone interact. energy: -0.081
local terms energy: -325.976615
where:
bonds (distance) C4'-P energy: -64.181
bonds (distance) P-C4' energy: -65.557
flat angles C4'-P-C4' energy: -69.515
flat angles P-C4'-P energy: -38.765
tors. eta vs tors. theta energy: -87.959
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: 2, replica: 5
=====================================
Write number: 214
Temperature: 0.861111
Total energy: -1122.244001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.244001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.523412 (E_RNA)
where:
Base-Base interactions energy: -804.823
where: short stacking energy: -304.640
Base-Backbone interact. energy: -0.604
local terms energy: -317.096867
where:
bonds (distance) C4'-P energy: -52.742
bonds (distance) P-C4' energy: -61.584
flat angles C4'-P-C4' energy: -72.044
flat angles P-C4'-P energy: -47.433
tors. eta vs tors. theta energy: -83.294
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 214
Temperature: 0.922222
Total energy: -1089.625175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.625175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.370132 (E_RNA)
where:
Base-Base interactions energy: -799.131
where: short stacking energy: -299.521
Base-Backbone interact. energy: 0.172
local terms energy: -291.410945
where:
bonds (distance) C4'-P energy: -57.074
bonds (distance) P-C4' energy: -53.818
flat angles C4'-P-C4' energy: -67.974
flat angles P-C4'-P energy: -35.947
tors. eta vs tors. theta energy: -76.597
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 214
Temperature: 0.983333
Total energy: -1057.784410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.784410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.897118 (E_RNA)
where:
Base-Base interactions energy: -758.787
where: short stacking energy: -298.389
Base-Backbone interact. energy: -0.944
local terms energy: -301.166027
where:
bonds (distance) C4'-P energy: -59.336
bonds (distance) P-C4' energy: -53.382
flat angles C4'-P-C4' energy: -66.927
flat angles P-C4'-P energy: -43.640
tors. eta vs tors. theta energy: -77.881
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: 5, replica: 1
=====================================
Write number: 214
Temperature: 1.044444
Total energy: -1000.771588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.771588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.954244 (E_RNA)
where:
Base-Base interactions energy: -724.897
where: short stacking energy: -295.378
Base-Backbone interact. energy: 7.769
local terms energy: -284.826325
where:
bonds (distance) C4'-P energy: -51.197
bonds (distance) P-C4' energy: -52.373
flat angles C4'-P-C4' energy: -60.254
flat angles P-C4'-P energy: -38.151
tors. eta vs tors. theta energy: -82.852
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 214
Temperature: 1.105556
Total energy: -1006.583148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.583148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.217083 (E_RNA)
where:
Base-Base interactions energy: -731.726
where: short stacking energy: -288.030
Base-Backbone interact. energy: -0.563
local terms energy: -274.928571
where:
bonds (distance) C4'-P energy: -52.874
bonds (distance) P-C4' energy: -48.749
flat angles C4'-P-C4' energy: -59.592
flat angles P-C4'-P energy: -31.918
tors. eta vs tors. theta energy: -81.795
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: 3
=====================================
Write number: 214
Temperature: 1.166667
Total energy: -979.362535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.362535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.807165 (E_RNA)
where:
Base-Base interactions energy: -713.762
where: short stacking energy: -272.995
Base-Backbone interact. energy: 0.041
local terms energy: -270.086345
where:
bonds (distance) C4'-P energy: -58.976
bonds (distance) P-C4' energy: -48.615
flat angles C4'-P-C4' energy: -46.783
flat angles P-C4'-P energy: -41.635
tors. eta vs tors. theta energy: -74.077
Dist. restrs. and SS energy: 4.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 214
Temperature: 1.227778
Total energy: -914.862929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.862929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.007451 (E_RNA)
where:
Base-Base interactions energy: -657.923
where: short stacking energy: -251.795
Base-Backbone interact. energy: -2.114
local terms energy: -260.970695
where:
bonds (distance) C4'-P energy: -54.693
bonds (distance) P-C4' energy: -44.977
flat angles C4'-P-C4' energy: -61.884
flat angles P-C4'-P energy: -36.104
tors. eta vs tors. theta energy: -63.312
Dist. restrs. and SS energy: 6.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 214
Temperature: 1.288889
Total energy: -897.920261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.920261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.668629 (E_RNA)
where:
Base-Base interactions energy: -662.132
where: short stacking energy: -251.136
Base-Backbone interact. energy: -3.838
local terms energy: -234.697966
where:
bonds (distance) C4'-P energy: -36.801
bonds (distance) P-C4' energy: -58.290
flat angles C4'-P-C4' energy: -46.597
flat angles P-C4'-P energy: -27.917
tors. eta vs tors. theta energy: -65.092
Dist. restrs. and SS energy: 2.748 (S_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: 214
Temperature: 1.350000
Total energy: -834.763306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.763306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.394557 (E_RNA)
where:
Base-Base interactions energy: -610.647
where: short stacking energy: -239.763
Base-Backbone interact. energy: 4.382
local terms energy: -233.129234
where:
bonds (distance) C4'-P energy: -49.841
bonds (distance) P-C4' energy: -45.626
flat angles C4'-P-C4' energy: -41.581
flat angles P-C4'-P energy: -35.507
tors. eta vs tors. theta energy: -60.574
Dist. restrs. and SS energy: 4.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 215
Temperature: 0.800000
Total energy: -1145.140117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.140117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.911713 (E_RNA)
where:
Base-Base interactions energy: -819.307
where: short stacking energy: -314.491
Base-Backbone interact. energy: -0.896
local terms energy: -325.709111
where:
bonds (distance) C4'-P energy: -55.843
bonds (distance) P-C4' energy: -62.254
flat angles C4'-P-C4' energy: -75.019
flat angles P-C4'-P energy: -42.625
tors. eta vs tors. theta energy: -89.969
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: 2, replica: 9
=====================================
Write number: 215
Temperature: 0.861111
Total energy: -1117.014700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.014700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.414836 (E_RNA)
where:
Base-Base interactions energy: -810.029
where: short stacking energy: -308.298
Base-Backbone interact. energy: -3.948
local terms energy: -303.437631
where:
bonds (distance) C4'-P energy: -60.474
bonds (distance) P-C4' energy: -56.729
flat angles C4'-P-C4' energy: -62.118
flat angles P-C4'-P energy: -41.584
tors. eta vs tors. theta energy: -82.532
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: 5
=====================================
Write number: 215
Temperature: 0.922222
Total energy: -1105.664182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.664182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.288347 (E_RNA)
where:
Base-Base interactions energy: -794.164
where: short stacking energy: -301.958
Base-Backbone interact. energy: -0.558
local terms energy: -311.566033
where:
bonds (distance) C4'-P energy: -58.175
bonds (distance) P-C4' energy: -57.600
flat angles C4'-P-C4' energy: -68.297
flat angles P-C4'-P energy: -40.561
tors. eta vs tors. theta energy: -86.933
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: 215
Temperature: 0.983333
Total energy: -1048.488623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.488623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.036412 (E_RNA)
where:
Base-Base interactions energy: -766.521
where: short stacking energy: -298.931
Base-Backbone interact. energy: 3.658
local terms energy: -288.173200
where:
bonds (distance) C4'-P energy: -51.585
bonds (distance) P-C4' energy: -50.614
flat angles C4'-P-C4' energy: -68.035
flat angles P-C4'-P energy: -43.877
tors. eta vs tors. theta energy: -74.063
Dist. restrs. and SS energy: 2.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 215
Temperature: 1.044444
Total energy: -1014.899787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.899787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.446265 (E_RNA)
where:
Base-Base interactions energy: -735.858
where: short stacking energy: -278.367
Base-Backbone interact. energy: -0.150
local terms energy: -282.437662
where:
bonds (distance) C4'-P energy: -43.582
bonds (distance) P-C4' energy: -59.182
flat angles C4'-P-C4' energy: -58.344
flat angles P-C4'-P energy: -43.651
tors. eta vs tors. theta energy: -77.679
Dist. restrs. and SS energy: 3.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 215
Temperature: 1.105556
Total energy: -983.831060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.831060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.946035 (E_RNA)
where:
Base-Base interactions energy: -703.308
where: short stacking energy: -257.247
Base-Backbone interact. energy: -0.383
local terms energy: -283.254423
where:
bonds (distance) C4'-P energy: -56.291
bonds (distance) P-C4' energy: -59.735
flat angles C4'-P-C4' energy: -53.987
flat angles P-C4'-P energy: -39.933
tors. eta vs tors. theta energy: -73.307
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: 7, replica: 2
=====================================
Write number: 215
Temperature: 1.166667
Total energy: -1004.388993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.388993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.518302 (E_RNA)
where:
Base-Base interactions energy: -719.501
where: short stacking energy: -270.972
Base-Backbone interact. energy: -1.994
local terms energy: -284.023182
where:
bonds (distance) C4'-P energy: -46.849
bonds (distance) P-C4' energy: -54.055
flat angles C4'-P-C4' energy: -62.740
flat angles P-C4'-P energy: -39.179
tors. eta vs tors. theta energy: -81.199
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 215
Temperature: 1.227778
Total energy: -913.239292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.239292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.534645 (E_RNA)
where:
Base-Base interactions energy: -672.013
where: short stacking energy: -254.698
Base-Backbone interact. energy: -1.055
local terms energy: -241.466746
where:
bonds (distance) C4'-P energy: -38.357
bonds (distance) P-C4' energy: -48.248
flat angles C4'-P-C4' energy: -58.502
flat angles P-C4'-P energy: -31.550
tors. eta vs tors. theta energy: -64.809
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: 10
=====================================
Write number: 215
Temperature: 1.288889
Total energy: -889.134747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.134747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.421827 (E_RNA)
where:
Base-Base interactions energy: -648.185
where: short stacking energy: -239.103
Base-Backbone interact. energy: -3.602
local terms energy: -240.634901
where:
bonds (distance) C4'-P energy: -44.681
bonds (distance) P-C4' energy: -53.613
flat angles C4'-P-C4' energy: -53.670
flat angles P-C4'-P energy: -26.347
tors. eta vs tors. theta energy: -62.324
Dist. restrs. and SS energy: 3.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -843.591823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.591823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.728634 (E_RNA)
where:
Base-Base interactions energy: -605.419
where: short stacking energy: -220.854
Base-Backbone interact. energy: -1.581
local terms energy: -240.728158
where:
bonds (distance) C4'-P energy: -37.113
bonds (distance) P-C4' energy: -51.191
flat angles C4'-P-C4' energy: -53.375
flat angles P-C4'-P energy: -37.740
tors. eta vs tors. theta energy: -61.309
Dist. restrs. and SS energy: 4.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 216
Temperature: 0.800000
Total energy: -1138.265747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.265747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.663041 (E_RNA)
where:
Base-Base interactions energy: -813.107
where: short stacking energy: -316.444
Base-Backbone interact. energy: -0.917
local terms energy: -324.639451
where:
bonds (distance) C4'-P energy: -63.714
bonds (distance) P-C4' energy: -63.750
flat angles C4'-P-C4' energy: -61.466
flat angles P-C4'-P energy: -51.197
tors. eta vs tors. theta energy: -84.513
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 216
Temperature: 0.861111
Total energy: -1126.048108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.048108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.319992 (E_RNA)
where:
Base-Base interactions energy: -820.430
where: short stacking energy: -309.100
Base-Backbone interact. energy: 1.338
local terms energy: -307.228427
where:
bonds (distance) C4'-P energy: -53.549
bonds (distance) P-C4' energy: -63.411
flat angles C4'-P-C4' energy: -62.904
flat angles P-C4'-P energy: -45.342
tors. eta vs tors. theta energy: -82.022
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 216
Temperature: 0.922222
Total energy: -1097.557564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.557564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.073230 (E_RNA)
where:
Base-Base interactions energy: -785.943
where: short stacking energy: -295.369
Base-Backbone interact. energy: -1.442
local terms energy: -310.688896
where:
bonds (distance) C4'-P energy: -60.534
bonds (distance) P-C4' energy: -65.164
flat angles C4'-P-C4' energy: -61.468
flat angles P-C4'-P energy: -44.640
tors. eta vs tors. theta energy: -78.883
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: 4, replica: 5
=====================================
Write number: 216
Temperature: 0.983333
Total energy: -1078.296950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.296950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.804607 (E_RNA)
where:
Base-Base interactions energy: -772.498
where: short stacking energy: -304.975
Base-Backbone interact. energy: -0.978
local terms energy: -305.328863
where:
bonds (distance) C4'-P energy: -61.414
bonds (distance) P-C4' energy: -51.861
flat angles C4'-P-C4' energy: -62.173
flat angles P-C4'-P energy: -44.116
tors. eta vs tors. theta energy: -85.765
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: 5, replica: 3
=====================================
Write number: 216
Temperature: 1.044444
Total energy: -1017.855861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.855861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.983183 (E_RNA)
where:
Base-Base interactions energy: -756.888
where: short stacking energy: -270.688
Base-Backbone interact. energy: -2.602
local terms energy: -262.493290
where:
bonds (distance) C4'-P energy: -46.309
bonds (distance) P-C4' energy: -54.897
flat angles C4'-P-C4' energy: -59.543
flat angles P-C4'-P energy: -35.653
tors. eta vs tors. theta energy: -66.091
Dist. restrs. and SS energy: 4.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 216
Temperature: 1.105556
Total energy: -980.771869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.771869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.693638 (E_RNA)
where:
Base-Base interactions energy: -695.721
where: short stacking energy: -263.160
Base-Backbone interact. energy: -2.419
local terms energy: -286.553513
where:
bonds (distance) C4'-P energy: -55.705
bonds (distance) P-C4' energy: -59.693
flat angles C4'-P-C4' energy: -54.468
flat angles P-C4'-P energy: -43.547
tors. eta vs tors. theta energy: -73.140
Dist. restrs. and SS energy: 3.922 (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: 2
=====================================
Write number: 216
Temperature: 1.166667
Total energy: -987.969619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.969619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.805284 (E_RNA)
where:
Base-Base interactions energy: -731.451
where: short stacking energy: -273.852
Base-Backbone interact. energy: -2.289
local terms energy: -255.065212
where:
bonds (distance) C4'-P energy: -36.140
bonds (distance) P-C4' energy: -40.190
flat angles C4'-P-C4' energy: -66.111
flat angles P-C4'-P energy: -34.362
tors. eta vs tors. theta energy: -78.262
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 216
Temperature: 1.227778
Total energy: -909.081353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.081353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.347205 (E_RNA)
where:
Base-Base interactions energy: -664.473
where: short stacking energy: -247.540
Base-Backbone interact. energy: 3.925
local terms energy: -251.798782
where:
bonds (distance) C4'-P energy: -40.812
bonds (distance) P-C4' energy: -56.332
flat angles C4'-P-C4' energy: -61.113
flat angles P-C4'-P energy: -34.437
tors. eta vs tors. theta energy: -59.105
Dist. restrs. and SS energy: 3.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 216
Temperature: 1.288889
Total energy: -852.099689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.099689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.628534 (E_RNA)
where:
Base-Base interactions energy: -629.828
where: short stacking energy: -236.510
Base-Backbone interact. energy: -0.153
local terms energy: -234.647115
where:
bonds (distance) C4'-P energy: -38.706
bonds (distance) P-C4' energy: -43.289
flat angles C4'-P-C4' energy: -53.347
flat angles P-C4'-P energy: -35.661
tors. eta vs tors. theta energy: -63.643
Dist. restrs. and SS energy: 12.529 (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: 10
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -879.839653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.839653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.716298 (E_RNA)
where:
Base-Base interactions energy: -638.894
where: short stacking energy: -240.621
Base-Backbone interact. energy: -1.650
local terms energy: -241.172069
where:
bonds (distance) C4'-P energy: -49.496
bonds (distance) P-C4' energy: -45.539
flat angles C4'-P-C4' energy: -58.544
flat angles P-C4'-P energy: -33.380
tors. eta vs tors. theta energy: -54.213
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: 1, replica: 4
=====================================
Write number: 217
Temperature: 0.800000
Total energy: -1138.934304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.934304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.478851 (E_RNA)
where:
Base-Base interactions energy: -812.671
where: short stacking energy: -324.925
Base-Backbone interact. energy: -0.711
local terms energy: -326.097355
where:
bonds (distance) C4'-P energy: -63.317
bonds (distance) P-C4' energy: -55.325
flat angles C4'-P-C4' energy: -74.044
flat angles P-C4'-P energy: -44.764
tors. eta vs tors. theta energy: -88.648
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 217
Temperature: 0.861111
Total energy: -1126.948092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.948092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.314689 (E_RNA)
where:
Base-Base interactions energy: -807.543
where: short stacking energy: -307.052
Base-Backbone interact. energy: -1.135
local terms energy: -318.636628
where:
bonds (distance) C4'-P energy: -53.891
bonds (distance) P-C4' energy: -60.815
flat angles C4'-P-C4' energy: -67.590
flat angles P-C4'-P energy: -47.670
tors. eta vs tors. theta energy: -88.670
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: 3, replica: 1
=====================================
Write number: 217
Temperature: 0.922222
Total energy: -1073.623064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.623064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.573865 (E_RNA)
where:
Base-Base interactions energy: -780.800
where: short stacking energy: -297.501
Base-Backbone interact. energy: -0.820
local terms energy: -292.953528
where:
bonds (distance) C4'-P energy: -53.320
bonds (distance) P-C4' energy: -55.607
flat angles C4'-P-C4' energy: -61.583
flat angles P-C4'-P energy: -44.782
tors. eta vs tors. theta energy: -77.662
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: 5
=====================================
Write number: 217
Temperature: 0.983333
Total energy: -1087.155744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.155744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.180602 (E_RNA)
where:
Base-Base interactions energy: -790.228
where: short stacking energy: -306.773
Base-Backbone interact. energy: -0.931
local terms energy: -297.021809
where:
bonds (distance) C4'-P energy: -53.662
bonds (distance) P-C4' energy: -58.939
flat angles C4'-P-C4' energy: -58.655
flat angles P-C4'-P energy: -42.911
tors. eta vs tors. theta energy: -82.856
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 217
Temperature: 1.044444
Total energy: -1040.460399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.460399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.438608 (E_RNA)
where:
Base-Base interactions energy: -770.267
where: short stacking energy: -280.807
Base-Backbone interact. energy: -2.325
local terms energy: -268.846831
where:
bonds (distance) C4'-P energy: -40.104
bonds (distance) P-C4' energy: -58.001
flat angles C4'-P-C4' energy: -59.026
flat angles P-C4'-P energy: -34.012
tors. eta vs tors. theta energy: -77.704
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: 6
=====================================
Write number: 217
Temperature: 1.105556
Total energy: -981.350690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.350690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.373633 (E_RNA)
where:
Base-Base interactions energy: -695.763
where: short stacking energy: -267.568
Base-Backbone interact. energy: -1.454
local terms energy: -288.156493
where:
bonds (distance) C4'-P energy: -64.279
bonds (distance) P-C4' energy: -46.566
flat angles C4'-P-C4' energy: -59.302
flat angles P-C4'-P energy: -41.166
tors. eta vs tors. theta energy: -76.843
Dist. restrs. and SS energy: 4.023 (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: 217
Temperature: 1.166667
Total energy: -992.409841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.409841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.409634 (E_RNA)
where:
Base-Base interactions energy: -733.794
where: short stacking energy: -289.716
Base-Backbone interact. energy: 0.333
local terms energy: -259.948190
where:
bonds (distance) C4'-P energy: -49.630
bonds (distance) P-C4' energy: -49.612
flat angles C4'-P-C4' energy: -55.714
flat angles P-C4'-P energy: -32.147
tors. eta vs tors. theta energy: -72.846
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 217
Temperature: 1.227778
Total energy: -909.069006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.069006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.072841 (E_RNA)
where:
Base-Base interactions energy: -666.215
where: short stacking energy: -267.090
Base-Backbone interact. energy: -2.715
local terms energy: -247.142444
where:
bonds (distance) C4'-P energy: -36.137
bonds (distance) P-C4' energy: -49.719
flat angles C4'-P-C4' energy: -63.421
flat angles P-C4'-P energy: -29.103
tors. eta vs tors. theta energy: -68.763
Dist. restrs. and SS energy: 7.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 217
Temperature: 1.288889
Total energy: -903.153011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.153011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.531660 (E_RNA)
where:
Base-Base interactions energy: -664.573
where: short stacking energy: -254.953
Base-Backbone interact. energy: -1.068
local terms energy: -240.891179
where:
bonds (distance) C4'-P energy: -52.229
bonds (distance) P-C4' energy: -43.068
flat angles C4'-P-C4' energy: -49.490
flat angles P-C4'-P energy: -32.880
tors. eta vs tors. theta energy: -63.224
Dist. restrs. and SS energy: 3.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -860.158808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.158808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.433827 (E_RNA)
where:
Base-Base interactions energy: -634.393
where: short stacking energy: -242.962
Base-Backbone interact. energy: 0.793
local terms energy: -231.833820
where:
bonds (distance) C4'-P energy: -38.819
bonds (distance) P-C4' energy: -46.055
flat angles C4'-P-C4' energy: -45.013
flat angles P-C4'-P energy: -31.939
tors. eta vs tors. theta energy: -70.007
Dist. restrs. and SS energy: 5.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 218
Temperature: 0.800000
Total energy: -1165.010874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.010874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.337944 (E_RNA)
where:
Base-Base interactions energy: -846.807
where: short stacking energy: -318.493
Base-Backbone interact. energy: -1.198
local terms energy: -317.333212
where:
bonds (distance) C4'-P energy: -65.934
bonds (distance) P-C4' energy: -62.792
flat angles C4'-P-C4' energy: -67.428
flat angles P-C4'-P energy: -37.220
tors. eta vs tors. theta energy: -83.960
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 218
Temperature: 0.861111
Total energy: -1119.346042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.346042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.819731 (E_RNA)
where:
Base-Base interactions energy: -801.570
where: short stacking energy: -303.245
Base-Backbone interact. energy: 1.028
local terms energy: -319.277597
where:
bonds (distance) C4'-P energy: -58.358
bonds (distance) P-C4' energy: -66.958
flat angles C4'-P-C4' energy: -63.617
flat angles P-C4'-P energy: -46.605
tors. eta vs tors. theta energy: -83.740
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 218
Temperature: 0.922222
Total energy: -1093.940170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.940170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.343176 (E_RNA)
where:
Base-Base interactions energy: -779.339
where: short stacking energy: -293.013
Base-Backbone interact. energy: 0.635
local terms energy: -315.638431
where:
bonds (distance) C4'-P energy: -59.318
bonds (distance) P-C4' energy: -65.145
flat angles C4'-P-C4' energy: -69.024
flat angles P-C4'-P energy: -39.720
tors. eta vs tors. theta energy: -82.431
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 218
Temperature: 0.983333
Total energy: -1078.789148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.789148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.847335 (E_RNA)
where:
Base-Base interactions energy: -770.737
where: short stacking energy: -304.865
Base-Backbone interact. energy: 0.872
local terms energy: -309.982752
where:
bonds (distance) C4'-P energy: -59.833
bonds (distance) P-C4' energy: -50.946
flat angles C4'-P-C4' energy: -61.527
flat angles P-C4'-P energy: -50.312
tors. eta vs tors. theta energy: -87.365
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: 3
=====================================
Write number: 218
Temperature: 1.044444
Total energy: -1033.864508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.864508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.354228 (E_RNA)
where:
Base-Base interactions energy: -753.088
where: short stacking energy: -292.487
Base-Backbone interact. energy: -0.297
local terms energy: -283.969346
where:
bonds (distance) C4'-P energy: -56.257
bonds (distance) P-C4' energy: -53.689
flat angles C4'-P-C4' energy: -55.546
flat angles P-C4'-P energy: -36.120
tors. eta vs tors. theta energy: -82.359
Dist. restrs. and SS energy: 3.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 218
Temperature: 1.105556
Total energy: -989.233900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.233900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.021627 (E_RNA)
where:
Base-Base interactions energy: -698.516
where: short stacking energy: -263.568
Base-Backbone interact. energy: -1.571
local terms energy: -292.934257
where:
bonds (distance) C4'-P energy: -55.757
bonds (distance) P-C4' energy: -58.173
flat angles C4'-P-C4' energy: -60.838
flat angles P-C4'-P energy: -42.353
tors. eta vs tors. theta energy: -75.812
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: 7, replica: 2
=====================================
Write number: 218
Temperature: 1.166667
Total energy: -1011.358525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.358525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.308024 (E_RNA)
where:
Base-Base interactions energy: -724.208
where: short stacking energy: -280.096
Base-Backbone interact. energy: 7.737
local terms energy: -295.836552
where:
bonds (distance) C4'-P energy: -52.609
bonds (distance) P-C4' energy: -56.649
flat angles C4'-P-C4' energy: -63.648
flat angles P-C4'-P energy: -40.674
tors. eta vs tors. theta energy: -82.257
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: 8, replica: 8
=====================================
Write number: 218
Temperature: 1.227778
Total energy: -915.979669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.979669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.387604 (E_RNA)
where:
Base-Base interactions energy: -659.929
where: short stacking energy: -244.546
Base-Backbone interact. energy: 5.281
local terms energy: -262.739424
where:
bonds (distance) C4'-P energy: -48.461
bonds (distance) P-C4' energy: -60.241
flat angles C4'-P-C4' energy: -59.968
flat angles P-C4'-P energy: -33.740
tors. eta vs tors. theta energy: -60.330
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 218
Temperature: 1.288889
Total energy: -909.495818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.495818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.321758 (E_RNA)
where:
Base-Base interactions energy: -666.429
where: short stacking energy: -245.684
Base-Backbone interact. energy: 3.050
local terms energy: -246.942645
where:
bonds (distance) C4'-P energy: -36.343
bonds (distance) P-C4' energy: -46.763
flat angles C4'-P-C4' energy: -55.857
flat angles P-C4'-P energy: -42.367
tors. eta vs tors. theta energy: -65.613
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -892.255990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.255990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.424867 (E_RNA)
where:
Base-Base interactions energy: -635.289
where: short stacking energy: -249.492
Base-Backbone interact. energy: 4.488
local terms energy: -263.623810
where:
bonds (distance) C4'-P energy: -50.806
bonds (distance) P-C4' energy: -58.385
flat angles C4'-P-C4' energy: -62.112
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -71.639
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: 1, replica: 4
=====================================
Write number: 219
Temperature: 0.800000
Total energy: -1164.372179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.372179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.814145 (E_RNA)
where:
Base-Base interactions energy: -830.947
where: short stacking energy: -310.551
Base-Backbone interact. energy: -1.055
local terms energy: -332.812383
where:
bonds (distance) C4'-P energy: -64.087
bonds (distance) P-C4' energy: -60.046
flat angles C4'-P-C4' energy: -78.559
flat angles P-C4'-P energy: -44.588
tors. eta vs tors. theta energy: -85.533
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: 2, replica: 9
=====================================
Write number: 219
Temperature: 0.861111
Total energy: -1131.649619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.649619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.701742 (E_RNA)
where:
Base-Base interactions energy: -818.320
where: short stacking energy: -314.453
Base-Backbone interact. energy: -2.057
local terms energy: -312.324510
where:
bonds (distance) C4'-P energy: -58.398
bonds (distance) P-C4' energy: -63.880
flat angles C4'-P-C4' energy: -67.189
flat angles P-C4'-P energy: -41.227
tors. eta vs tors. theta energy: -81.631
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 219
Temperature: 0.922222
Total energy: -1095.841958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.841958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.624737 (E_RNA)
where:
Base-Base interactions energy: -799.246
where: short stacking energy: -302.692
Base-Backbone interact. energy: 0.687
local terms energy: -298.065858
where:
bonds (distance) C4'-P energy: -62.408
bonds (distance) P-C4' energy: -56.129
flat angles C4'-P-C4' energy: -56.986
flat angles P-C4'-P energy: -38.299
tors. eta vs tors. theta energy: -84.245
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 219
Temperature: 0.983333
Total energy: -1051.159211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.159211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.111457 (E_RNA)
where:
Base-Base interactions energy: -755.534
where: short stacking energy: -311.271
Base-Backbone interact. energy: 3.002
local terms energy: -299.579402
where:
bonds (distance) C4'-P energy: -61.867
bonds (distance) P-C4' energy: -46.582
flat angles C4'-P-C4' energy: -61.240
flat angles P-C4'-P energy: -45.654
tors. eta vs tors. theta energy: -84.236
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 219
Temperature: 1.044444
Total energy: -1030.524857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.524857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.954750 (E_RNA)
where:
Base-Base interactions energy: -749.674
where: short stacking energy: -299.752
Base-Backbone interact. energy: -1.873
local terms energy: -280.407799
where:
bonds (distance) C4'-P energy: -54.879
bonds (distance) P-C4' energy: -55.429
flat angles C4'-P-C4' energy: -57.251
flat angles P-C4'-P energy: -33.943
tors. eta vs tors. theta energy: -78.905
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: 2
=====================================
Write number: 219
Temperature: 1.105556
Total energy: -998.950026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.950026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.546318 (E_RNA)
where:
Base-Base interactions energy: -724.393
where: short stacking energy: -269.373
Base-Backbone interact. energy: -2.851
local terms energy: -272.302367
where:
bonds (distance) C4'-P energy: -51.309
bonds (distance) P-C4' energy: -50.914
flat angles C4'-P-C4' energy: -55.855
flat angles P-C4'-P energy: -35.725
tors. eta vs tors. theta energy: -78.499
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: 7, replica: 6
=====================================
Write number: 219
Temperature: 1.166667
Total energy: -959.329447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.329447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.509282 (E_RNA)
where:
Base-Base interactions energy: -688.260
where: short stacking energy: -274.046
Base-Backbone interact. energy: -3.048
local terms energy: -277.201236
where:
bonds (distance) C4'-P energy: -42.084
bonds (distance) P-C4' energy: -52.325
flat angles C4'-P-C4' energy: -63.924
flat angles P-C4'-P energy: -44.283
tors. eta vs tors. theta energy: -74.585
Dist. restrs. and SS energy: 9.180 (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: 7
=====================================
Write number: 219
Temperature: 1.227778
Total energy: -918.234363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.234363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.967392 (E_RNA)
where:
Base-Base interactions energy: -669.775
where: short stacking energy: -239.792
Base-Backbone interact. energy: -1.268
local terms energy: -248.924812
where:
bonds (distance) C4'-P energy: -45.566
bonds (distance) P-C4' energy: -57.883
flat angles C4'-P-C4' energy: -44.082
flat angles P-C4'-P energy: -37.825
tors. eta vs tors. theta energy: -63.569
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 219
Temperature: 1.288889
Total energy: -878.729122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.729122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.100080 (E_RNA)
where:
Base-Base interactions energy: -629.921
where: short stacking energy: -239.857
Base-Backbone interact. energy: 1.024
local terms energy: -253.203554
where:
bonds (distance) C4'-P energy: -43.348
bonds (distance) P-C4' energy: -44.693
flat angles C4'-P-C4' energy: -61.573
flat angles P-C4'-P energy: -41.952
tors. eta vs tors. theta energy: -61.637
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: 10, replica: 10
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -892.015384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.015384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.477031 (E_RNA)
where:
Base-Base interactions energy: -658.383
where: short stacking energy: -242.051
Base-Backbone interact. energy: 0.064
local terms energy: -239.158808
where:
bonds (distance) C4'-P energy: -45.302
bonds (distance) P-C4' energy: -45.474
flat angles C4'-P-C4' energy: -52.867
flat angles P-C4'-P energy: -32.511
tors. eta vs tors. theta energy: -63.005
Dist. restrs. and SS energy: 5.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 220
Temperature: 0.800000
Total energy: -1166.842573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.842573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.315144 (E_RNA)
where:
Base-Base interactions energy: -840.694
where: short stacking energy: -316.408
Base-Backbone interact. energy: -1.796
local terms energy: -324.825364
where:
bonds (distance) C4'-P energy: -55.748
bonds (distance) P-C4' energy: -65.569
flat angles C4'-P-C4' energy: -70.997
flat angles P-C4'-P energy: -44.456
tors. eta vs tors. theta energy: -88.056
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: 9
=====================================
Write number: 220
Temperature: 0.861111
Total energy: -1124.829488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.829488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.358791 (E_RNA)
where:
Base-Base interactions energy: -808.509
where: short stacking energy: -301.038
Base-Backbone interact. energy: -2.006
local terms energy: -314.842949
where:
bonds (distance) C4'-P energy: -62.004
bonds (distance) P-C4' energy: -56.426
flat angles C4'-P-C4' energy: -68.210
flat angles P-C4'-P energy: -38.600
tors. eta vs tors. theta energy: -89.603
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 220
Temperature: 0.922222
Total energy: -1085.729022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.729022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.113930 (E_RNA)
where:
Base-Base interactions energy: -785.956
where: short stacking energy: -298.672
Base-Backbone interact. energy: -0.801
local terms energy: -299.357070
where:
bonds (distance) C4'-P energy: -56.286
bonds (distance) P-C4' energy: -52.747
flat angles C4'-P-C4' energy: -63.430
flat angles P-C4'-P energy: -44.085
tors. eta vs tors. theta energy: -82.808
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 220
Temperature: 0.983333
Total energy: -1064.441479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.441479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.507484 (E_RNA)
where:
Base-Base interactions energy: -770.141
where: short stacking energy: -296.684
Base-Backbone interact. energy: 4.873
local terms energy: -300.239363
where:
bonds (distance) C4'-P energy: -56.753
bonds (distance) P-C4' energy: -58.553
flat angles C4'-P-C4' energy: -64.604
flat angles P-C4'-P energy: -39.584
tors. eta vs tors. theta energy: -80.745
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: 5, replica: 2
=====================================
Write number: 220
Temperature: 1.044444
Total energy: -1035.030220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.030220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.283901 (E_RNA)
where:
Base-Base interactions energy: -740.576
where: short stacking energy: -288.553
Base-Backbone interact. energy: -1.245
local terms energy: -293.463191
where:
bonds (distance) C4'-P energy: -55.956
bonds (distance) P-C4' energy: -55.303
flat angles C4'-P-C4' energy: -64.037
flat angles P-C4'-P energy: -33.700
tors. eta vs tors. theta energy: -84.466
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: 6, replica: 3
=====================================
Write number: 220
Temperature: 1.105556
Total energy: -1008.185328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.185328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.862749 (E_RNA)
where:
Base-Base interactions energy: -739.703
where: short stacking energy: -273.875
Base-Backbone interact. energy: 1.851
local terms energy: -271.010904
where:
bonds (distance) C4'-P energy: -43.994
bonds (distance) P-C4' energy: -48.717
flat angles C4'-P-C4' energy: -59.245
flat angles P-C4'-P energy: -40.336
tors. eta vs tors. theta energy: -78.719
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: 6
=====================================
Write number: 220
Temperature: 1.166667
Total energy: -963.657185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.657185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.408482 (E_RNA)
where:
Base-Base interactions energy: -701.479
where: short stacking energy: -261.603
Base-Backbone interact. energy: -2.216
local terms energy: -263.713293
where:
bonds (distance) C4'-P energy: -39.366
bonds (distance) P-C4' energy: -51.097
flat angles C4'-P-C4' energy: -63.079
flat angles P-C4'-P energy: -38.526
tors. eta vs tors. theta energy: -71.646
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: 8, replica: 7
=====================================
Write number: 220
Temperature: 1.227778
Total energy: -938.828825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.828825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.871456 (E_RNA)
where:
Base-Base interactions energy: -668.461
where: short stacking energy: -243.745
Base-Backbone interact. energy: 0.983
local terms energy: -272.393801
where:
bonds (distance) C4'-P energy: -60.837
bonds (distance) P-C4' energy: -42.761
flat angles C4'-P-C4' energy: -57.518
flat angles P-C4'-P energy: -37.715
tors. eta vs tors. theta energy: -73.563
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 220
Temperature: 1.288889
Total energy: -897.739202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.739202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.655055 (E_RNA)
where:
Base-Base interactions energy: -657.174
where: short stacking energy: -246.631
Base-Backbone interact. energy: -3.883
local terms energy: -244.597608
where:
bonds (distance) C4'-P energy: -38.263
bonds (distance) P-C4' energy: -42.692
flat angles C4'-P-C4' energy: -59.289
flat angles P-C4'-P energy: -35.470
tors. eta vs tors. theta energy: -68.884
Dist. restrs. and SS energy: 7.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -820.228131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.228131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.762841 (E_RNA)
where:
Base-Base interactions energy: -613.107
where: short stacking energy: -223.873
Base-Backbone interact. energy: 2.753
local terms energy: -217.408945
where:
bonds (distance) C4'-P energy: -37.477
bonds (distance) P-C4' energy: -39.500
flat angles C4'-P-C4' energy: -51.850
flat angles P-C4'-P energy: -30.539
tors. eta vs tors. theta energy: -58.043
Dist. restrs. and SS energy: 7.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 221
Temperature: 0.800000
Total energy: -1159.168510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.168510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.655654 (E_RNA)
where:
Base-Base interactions energy: -835.485
where: short stacking energy: -318.689
Base-Backbone interact. energy: -0.429
local terms energy: -323.741739
where:
bonds (distance) C4'-P energy: -61.768
bonds (distance) P-C4' energy: -64.211
flat angles C4'-P-C4' energy: -72.143
flat angles P-C4'-P energy: -34.629
tors. eta vs tors. theta energy: -90.991
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: 2, replica: 9
=====================================
Write number: 221
Temperature: 0.861111
Total energy: -1110.661725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.661725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.030729 (E_RNA)
where:
Base-Base interactions energy: -789.290
where: short stacking energy: -300.825
Base-Backbone interact. energy: 0.563
local terms energy: -322.304028
where:
bonds (distance) C4'-P energy: -66.364
bonds (distance) P-C4' energy: -61.507
flat angles C4'-P-C4' energy: -65.384
flat angles P-C4'-P energy: -47.801
tors. eta vs tors. theta energy: -81.248
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: 5
=====================================
Write number: 221
Temperature: 0.922222
Total energy: -1095.444229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.444229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.620011 (E_RNA)
where:
Base-Base interactions energy: -790.242
where: short stacking energy: -299.786
Base-Backbone interact. energy: -0.883
local terms energy: -304.494932
where:
bonds (distance) C4'-P energy: -53.327
bonds (distance) P-C4' energy: -58.935
flat angles C4'-P-C4' energy: -68.715
flat angles P-C4'-P energy: -43.222
tors. eta vs tors. theta energy: -80.296
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 221
Temperature: 0.983333
Total energy: -1068.909661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.909661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.317435 (E_RNA)
where:
Base-Base interactions energy: -773.480
where: short stacking energy: -305.684
Base-Backbone interact. energy: -1.410
local terms energy: -294.427806
where:
bonds (distance) C4'-P energy: -46.700
bonds (distance) P-C4' energy: -59.805
flat angles C4'-P-C4' energy: -60.537
flat angles P-C4'-P energy: -47.928
tors. eta vs tors. theta energy: -79.459
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 221
Temperature: 1.044444
Total energy: -1032.714135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.714135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.500951 (E_RNA)
where:
Base-Base interactions energy: -736.040
where: short stacking energy: -296.626
Base-Backbone interact. energy: 1.160
local terms energy: -298.621460
where:
bonds (distance) C4'-P energy: -55.644
bonds (distance) P-C4' energy: -47.768
flat angles C4'-P-C4' energy: -63.784
flat angles P-C4'-P energy: -50.035
tors. eta vs tors. theta energy: -81.390
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: 6, replica: 3
=====================================
Write number: 221
Temperature: 1.105556
Total energy: -1010.323830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.323830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.312536 (E_RNA)
where:
Base-Base interactions energy: -728.977
where: short stacking energy: -278.106
Base-Backbone interact. energy: 0.695
local terms energy: -284.030395
where:
bonds (distance) C4'-P energy: -54.367
bonds (distance) P-C4' energy: -55.632
flat angles C4'-P-C4' energy: -60.752
flat angles P-C4'-P energy: -35.561
tors. eta vs tors. theta energy: -77.719
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: 7, replica: 6
=====================================
Write number: 221
Temperature: 1.166667
Total energy: -960.127391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.127391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.673904 (E_RNA)
where:
Base-Base interactions energy: -680.888
where: short stacking energy: -258.608
Base-Backbone interact. energy: -1.947
local terms energy: -280.838071
where:
bonds (distance) C4'-P energy: -54.416
bonds (distance) P-C4' energy: -52.534
flat angles C4'-P-C4' energy: -59.138
flat angles P-C4'-P energy: -41.324
tors. eta vs tors. theta energy: -73.427
Dist. restrs. and SS energy: 3.547 (S_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: 1.227778
Total energy: -915.486026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.486026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.679554 (E_RNA)
where:
Base-Base interactions energy: -665.932
where: short stacking energy: -259.470
Base-Backbone interact. energy: -2.025
local terms energy: -249.722988
where:
bonds (distance) C4'-P energy: -55.581
bonds (distance) P-C4' energy: -47.908
flat angles C4'-P-C4' energy: -54.790
flat angles P-C4'-P energy: -26.726
tors. eta vs tors. theta energy: -64.719
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 221
Temperature: 1.288889
Total energy: -921.160431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.160431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.651299 (E_RNA)
where:
Base-Base interactions energy: -669.008
where: short stacking energy: -255.000
Base-Backbone interact. energy: -1.951
local terms energy: -253.692164
where:
bonds (distance) C4'-P energy: -26.744
bonds (distance) P-C4' energy: -53.431
flat angles C4'-P-C4' energy: -63.604
flat angles P-C4'-P energy: -42.951
tors. eta vs tors. theta energy: -66.963
Dist. restrs. and SS energy: 3.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -863.042792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.042792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.487932 (E_RNA)
where:
Base-Base interactions energy: -624.162
where: short stacking energy: -231.096
Base-Backbone interact. energy: -0.604
local terms energy: -241.721949
where:
bonds (distance) C4'-P energy: -44.680
bonds (distance) P-C4' energy: -49.455
flat angles C4'-P-C4' energy: -51.606
flat angles P-C4'-P energy: -30.242
tors. eta vs tors. theta energy: -65.738
Dist. restrs. and SS energy: 3.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 222
Temperature: 0.800000
Total energy: -1159.629435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.629435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.031331 (E_RNA)
where:
Base-Base interactions energy: -828.595
where: short stacking energy: -322.860
Base-Backbone interact. energy: 0.183
local terms energy: -331.618871
where:
bonds (distance) C4'-P energy: -64.724
bonds (distance) P-C4' energy: -65.225
flat angles C4'-P-C4' energy: -68.569
flat angles P-C4'-P energy: -43.712
tors. eta vs tors. theta energy: -89.389
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 222
Temperature: 0.861111
Total energy: -1114.325955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.325955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.080631 (E_RNA)
where:
Base-Base interactions energy: -796.464
where: short stacking energy: -306.949
Base-Backbone interact. energy: -1.073
local terms energy: -317.543815
where:
bonds (distance) C4'-P energy: -64.162
bonds (distance) P-C4' energy: -52.035
flat angles C4'-P-C4' energy: -67.282
flat angles P-C4'-P energy: -46.214
tors. eta vs tors. theta energy: -87.850
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 222
Temperature: 0.922222
Total energy: -1098.826123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.826123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.292212 (E_RNA)
where:
Base-Base interactions energy: -786.618
where: short stacking energy: -297.813
Base-Backbone interact. energy: 0.916
local terms energy: -313.589650
where:
bonds (distance) C4'-P energy: -57.811
bonds (distance) P-C4' energy: -64.623
flat angles C4'-P-C4' energy: -64.746
flat angles P-C4'-P energy: -44.847
tors. eta vs tors. theta energy: -81.562
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: 1
=====================================
Write number: 222
Temperature: 0.983333
Total energy: -1033.126511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.126511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.614167 (E_RNA)
where:
Base-Base interactions energy: -759.629
where: short stacking energy: -288.729
Base-Backbone interact. energy: -1.502
local terms energy: -272.483055
where:
bonds (distance) C4'-P energy: -58.754
bonds (distance) P-C4' energy: -55.783
flat angles C4'-P-C4' energy: -55.461
flat angles P-C4'-P energy: -31.453
tors. eta vs tors. theta energy: -71.031
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: 2
=====================================
Write number: 222
Temperature: 1.044444
Total energy: -1021.671913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.671913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.943254 (E_RNA)
where:
Base-Base interactions energy: -744.341
where: short stacking energy: -283.215
Base-Backbone interact. energy: 1.811
local terms energy: -280.413158
where:
bonds (distance) C4'-P energy: -52.405
bonds (distance) P-C4' energy: -44.741
flat angles C4'-P-C4' energy: -66.259
flat angles P-C4'-P energy: -38.281
tors. eta vs tors. theta energy: -78.727
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: 6, replica: 3
=====================================
Write number: 222
Temperature: 1.105556
Total energy: -1004.473024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.473024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.946359 (E_RNA)
where:
Base-Base interactions energy: -721.985
where: short stacking energy: -272.569
Base-Backbone interact. energy: -1.338
local terms energy: -284.623383
where:
bonds (distance) C4'-P energy: -58.265
bonds (distance) P-C4' energy: -46.124
flat angles C4'-P-C4' energy: -63.453
flat angles P-C4'-P energy: -37.160
tors. eta vs tors. theta energy: -79.621
Dist. restrs. and SS energy: 3.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 222
Temperature: 1.166667
Total energy: -944.967055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.967055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.349967 (E_RNA)
where:
Base-Base interactions energy: -701.208
where: short stacking energy: -266.207
Base-Backbone interact. energy: 1.301
local terms energy: -249.443111
where:
bonds (distance) C4'-P energy: -50.389
bonds (distance) P-C4' energy: -45.376
flat angles C4'-P-C4' energy: -49.874
flat angles P-C4'-P energy: -30.937
tors. eta vs tors. theta energy: -72.866
Dist. restrs. and SS energy: 4.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 222
Temperature: 1.227778
Total energy: -904.448184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.448184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.352355 (E_RNA)
where:
Base-Base interactions energy: -640.808
where: short stacking energy: -240.914
Base-Backbone interact. energy: 4.051
local terms energy: -272.595266
where:
bonds (distance) C4'-P energy: -48.922
bonds (distance) P-C4' energy: -54.173
flat angles C4'-P-C4' energy: -62.998
flat angles P-C4'-P energy: -38.420
tors. eta vs tors. theta energy: -68.083
Dist. restrs. and SS energy: 4.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 222
Temperature: 1.288889
Total energy: -898.371981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.371981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.504199 (E_RNA)
where:
Base-Base interactions energy: -656.965
where: short stacking energy: -259.405
Base-Backbone interact. energy: 0.717
local terms energy: -245.256129
where:
bonds (distance) C4'-P energy: -47.337
bonds (distance) P-C4' energy: -48.061
flat angles C4'-P-C4' energy: -56.430
flat angles P-C4'-P energy: -30.707
tors. eta vs tors. theta energy: -62.721
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: 10, replica: 8
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -812.046894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.046894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.480545 (E_RNA)
where:
Base-Base interactions energy: -602.559
where: short stacking energy: -230.123
Base-Backbone interact. energy: -1.232
local terms energy: -212.690189
where:
bonds (distance) C4'-P energy: -44.128
bonds (distance) P-C4' energy: -46.096
flat angles C4'-P-C4' energy: -41.792
flat angles P-C4'-P energy: -30.497
tors. eta vs tors. theta energy: -50.177
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: 4
=====================================
Write number: 223
Temperature: 0.800000
Total energy: -1161.174376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.174376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.403383 (E_RNA)
where:
Base-Base interactions energy: -832.210
where: short stacking energy: -315.012
Base-Backbone interact. energy: 0.287
local terms energy: -329.481167
where:
bonds (distance) C4'-P energy: -64.389
bonds (distance) P-C4' energy: -63.661
flat angles C4'-P-C4' energy: -73.808
flat angles P-C4'-P energy: -38.779
tors. eta vs tors. theta energy: -88.845
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 223
Temperature: 0.861111
Total energy: -1131.671087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.671087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.070140 (E_RNA)
where:
Base-Base interactions energy: -808.529
where: short stacking energy: -307.235
Base-Backbone interact. energy: -1.253
local terms energy: -322.287824
where:
bonds (distance) C4'-P energy: -62.438
bonds (distance) P-C4' energy: -59.031
flat angles C4'-P-C4' energy: -63.958
flat angles P-C4'-P energy: -54.013
tors. eta vs tors. theta energy: -82.847
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: 9
=====================================
Write number: 223
Temperature: 0.922222
Total energy: -1087.052684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.052684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.812153 (E_RNA)
where:
Base-Base interactions energy: -784.819
where: short stacking energy: -300.439
Base-Backbone interact. energy: -4.576
local terms energy: -298.417364
where:
bonds (distance) C4'-P energy: -64.428
bonds (distance) P-C4' energy: -47.847
flat angles C4'-P-C4' energy: -64.243
flat angles P-C4'-P energy: -39.941
tors. eta vs tors. theta energy: -81.958
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 223
Temperature: 0.983333
Total energy: -1061.884933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.884933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.320956 (E_RNA)
where:
Base-Base interactions energy: -764.520
where: short stacking energy: -297.168
Base-Backbone interact. energy: 0.010
local terms energy: -297.810327
where:
bonds (distance) C4'-P energy: -53.306
bonds (distance) P-C4' energy: -64.712
flat angles C4'-P-C4' energy: -60.382
flat angles P-C4'-P energy: -40.028
tors. eta vs tors. theta energy: -79.382
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: 1
=====================================
Write number: 223
Temperature: 1.044444
Total energy: -1010.535656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.535656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.070191 (E_RNA)
where:
Base-Base interactions energy: -736.103
where: short stacking energy: -284.019
Base-Backbone interact. energy: -0.319
local terms energy: -274.647426
where:
bonds (distance) C4'-P energy: -42.704
bonds (distance) P-C4' energy: -60.135
flat angles C4'-P-C4' energy: -58.069
flat angles P-C4'-P energy: -44.923
tors. eta vs tors. theta energy: -68.817
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 223
Temperature: 1.105556
Total energy: -982.408134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.408134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.889010 (E_RNA)
where:
Base-Base interactions energy: -708.557
where: short stacking energy: -280.741
Base-Backbone interact. energy: 3.410
local terms energy: -281.741774
where:
bonds (distance) C4'-P energy: -48.167
bonds (distance) P-C4' energy: -61.105
flat angles C4'-P-C4' energy: -55.561
flat angles P-C4'-P energy: -39.078
tors. eta vs tors. theta energy: -77.831
Dist. restrs. and SS energy: 4.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 223
Temperature: 1.166667
Total energy: -955.830756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.830756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.084673 (E_RNA)
where:
Base-Base interactions energy: -708.517
where: short stacking energy: -267.074
Base-Backbone interact. energy: -1.650
local terms energy: -249.917451
where:
bonds (distance) C4'-P energy: -36.662
bonds (distance) P-C4' energy: -46.633
flat angles C4'-P-C4' energy: -52.934
flat angles P-C4'-P energy: -42.443
tors. eta vs tors. theta energy: -71.246
Dist. restrs. and SS energy: 4.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 223
Temperature: 1.227778
Total energy: -935.488860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.488860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.752766 (E_RNA)
where:
Base-Base interactions energy: -670.074
where: short stacking energy: -248.740
Base-Backbone interact. energy: -1.664
local terms energy: -266.014119
where:
bonds (distance) C4'-P energy: -46.101
bonds (distance) P-C4' energy: -62.936
flat angles C4'-P-C4' energy: -54.839
flat angles P-C4'-P energy: -33.127
tors. eta vs tors. theta energy: -69.011
Dist. restrs. and SS energy: 2.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 223
Temperature: 1.288889
Total energy: -922.073761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.073761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.845257 (E_RNA)
where:
Base-Base interactions energy: -661.478
where: short stacking energy: -254.404
Base-Backbone interact. energy: -1.012
local terms energy: -262.355072
where:
bonds (distance) C4'-P energy: -45.668
bonds (distance) P-C4' energy: -43.067
flat angles C4'-P-C4' energy: -60.235
flat angles P-C4'-P energy: -43.541
tors. eta vs tors. theta energy: -69.843
Dist. restrs. and SS energy: 2.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -821.098433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.098433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.321544 (E_RNA)
where:
Base-Base interactions energy: -601.643
where: short stacking energy: -219.504
Base-Backbone interact. energy: 6.397
local terms energy: -228.075841
where:
bonds (distance) C4'-P energy: -33.553
bonds (distance) P-C4' energy: -45.232
flat angles C4'-P-C4' energy: -59.265
flat angles P-C4'-P energy: -25.240
tors. eta vs tors. theta energy: -64.785
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: 1, replica: 4
=====================================
Write number: 224
Temperature: 0.800000
Total energy: -1153.199206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.199206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.511932 (E_RNA)
where:
Base-Base interactions energy: -818.003
where: short stacking energy: -322.105
Base-Backbone interact. energy: -2.518
local terms energy: -332.990875
where:
bonds (distance) C4'-P energy: -58.207
bonds (distance) P-C4' energy: -67.404
flat angles C4'-P-C4' energy: -71.349
flat angles P-C4'-P energy: -45.553
tors. eta vs tors. theta energy: -90.478
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 224
Temperature: 0.861111
Total energy: -1103.913222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.913222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.698420 (E_RNA)
where:
Base-Base interactions energy: -784.540
where: short stacking energy: -295.527
Base-Backbone interact. energy: -0.672
local terms energy: -319.486534
where:
bonds (distance) C4'-P energy: -64.428
bonds (distance) P-C4' energy: -56.527
flat angles C4'-P-C4' energy: -68.719
flat angles P-C4'-P energy: -44.062
tors. eta vs tors. theta energy: -85.750
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: 9
=====================================
Write number: 224
Temperature: 0.922222
Total energy: -1098.421750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.421750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.874196 (E_RNA)
where:
Base-Base interactions energy: -803.348
where: short stacking energy: -311.614
Base-Backbone interact. energy: -2.713
local terms energy: -292.812231
where:
bonds (distance) C4'-P energy: -60.212
bonds (distance) P-C4' energy: -49.664
flat angles C4'-P-C4' energy: -65.758
flat angles P-C4'-P energy: -37.478
tors. eta vs tors. theta energy: -79.700
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 224
Temperature: 0.983333
Total energy: -1059.666904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.666904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.137943 (E_RNA)
where:
Base-Base interactions energy: -773.990
where: short stacking energy: -292.704
Base-Backbone interact. energy: -1.143
local terms energy: -285.005153
where:
bonds (distance) C4'-P energy: -56.629
bonds (distance) P-C4' energy: -58.100
flat angles C4'-P-C4' energy: -54.450
flat angles P-C4'-P energy: -41.577
tors. eta vs tors. theta energy: -74.249
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: 5, replica: 1
=====================================
Write number: 224
Temperature: 1.044444
Total energy: -1009.847933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.847933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.503311 (E_RNA)
where:
Base-Base interactions energy: -730.707
where: short stacking energy: -296.629
Base-Backbone interact. energy: 0.090
local terms energy: -280.886140
where:
bonds (distance) C4'-P energy: -49.255
bonds (distance) P-C4' energy: -53.576
flat angles C4'-P-C4' energy: -58.647
flat angles P-C4'-P energy: -40.983
tors. eta vs tors. theta energy: -78.425
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: 6, replica: 6
=====================================
Write number: 224
Temperature: 1.105556
Total energy: -987.331672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.331672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.892072 (E_RNA)
where:
Base-Base interactions energy: -718.000
where: short stacking energy: -278.969
Base-Backbone interact. energy: -0.254
local terms energy: -274.637788
where:
bonds (distance) C4'-P energy: -42.399
bonds (distance) P-C4' energy: -51.704
flat angles C4'-P-C4' energy: -61.736
flat angles P-C4'-P energy: -44.206
tors. eta vs tors. theta energy: -74.593
Dist. restrs. and SS energy: 5.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 224
Temperature: 1.166667
Total energy: -979.218927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.218927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.411626 (E_RNA)
where:
Base-Base interactions energy: -709.691
where: short stacking energy: -268.351
Base-Backbone interact. energy: -0.668
local terms energy: -273.052119
where:
bonds (distance) C4'-P energy: -53.114
bonds (distance) P-C4' energy: -45.940
flat angles C4'-P-C4' energy: -59.805
flat angles P-C4'-P energy: -38.351
tors. eta vs tors. theta energy: -75.842
Dist. restrs. and SS energy: 4.193 (S_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: 1.227778
Total energy: -906.888004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.888004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.558772 (E_RNA)
where:
Base-Base interactions energy: -651.384
where: short stacking energy: -245.496
Base-Backbone interact. energy: -0.928
local terms energy: -259.246199
where:
bonds (distance) C4'-P energy: -50.769
bonds (distance) P-C4' energy: -51.071
flat angles C4'-P-C4' energy: -57.288
flat angles P-C4'-P energy: -33.759
tors. eta vs tors. theta energy: -66.360
Dist. restrs. and SS energy: 4.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 224
Temperature: 1.288889
Total energy: -914.867497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.867497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.595783 (E_RNA)
where:
Base-Base interactions energy: -676.442
where: short stacking energy: -250.041
Base-Backbone interact. energy: -0.285
local terms energy: -240.868281
where:
bonds (distance) C4'-P energy: -44.467
bonds (distance) P-C4' energy: -41.448
flat angles C4'-P-C4' energy: -48.211
flat angles P-C4'-P energy: -43.683
tors. eta vs tors. theta energy: -63.061
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: 8
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -829.660276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.660276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.916993 (E_RNA)
where:
Base-Base interactions energy: -587.254
where: short stacking energy: -231.557
Base-Backbone interact. energy: -1.083
local terms energy: -249.580436
where:
bonds (distance) C4'-P energy: -50.439
bonds (distance) P-C4' energy: -63.745
flat angles C4'-P-C4' energy: -47.060
flat angles P-C4'-P energy: -35.480
tors. eta vs tors. theta energy: -52.857
Dist. restrs. and SS energy: 8.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 225
Temperature: 0.800000
Total energy: -1155.611888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.611888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.845391 (E_RNA)
where:
Base-Base interactions energy: -829.614
where: short stacking energy: -315.018
Base-Backbone interact. energy: -1.485
local terms energy: -324.746128
where:
bonds (distance) C4'-P energy: -62.646
bonds (distance) P-C4' energy: -56.642
flat angles C4'-P-C4' energy: -69.321
flat angles P-C4'-P energy: -47.548
tors. eta vs tors. theta energy: -88.591
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 225
Temperature: 0.861111
Total energy: -1134.270535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.270535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.777901 (E_RNA)
where:
Base-Base interactions energy: -827.606
where: short stacking energy: -302.424
Base-Backbone interact. energy: 1.720
local terms energy: -308.892402
where:
bonds (distance) C4'-P energy: -54.795
bonds (distance) P-C4' energy: -57.701
flat angles C4'-P-C4' energy: -66.855
flat angles P-C4'-P energy: -44.746
tors. eta vs tors. theta energy: -84.796
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: 9
=====================================
Write number: 225
Temperature: 0.922222
Total energy: -1118.793283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.793283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.613238 (E_RNA)
where:
Base-Base interactions energy: -815.703
where: short stacking energy: -319.399
Base-Backbone interact. energy: -1.284
local terms energy: -302.626162
where:
bonds (distance) C4'-P energy: -53.183
bonds (distance) P-C4' energy: -61.476
flat angles C4'-P-C4' energy: -66.932
flat angles P-C4'-P energy: -40.217
tors. eta vs tors. theta energy: -80.819
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: 225
Temperature: 0.983333
Total energy: -1066.427261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.427261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.123214 (E_RNA)
where:
Base-Base interactions energy: -774.550
where: short stacking energy: -290.699
Base-Backbone interact. energy: 1.307
local terms energy: -293.879506
where:
bonds (distance) C4'-P energy: -50.240
bonds (distance) P-C4' energy: -56.293
flat angles C4'-P-C4' energy: -70.001
flat angles P-C4'-P energy: -36.503
tors. eta vs tors. theta energy: -80.842
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: 1
=====================================
Write number: 225
Temperature: 1.044444
Total energy: -1014.390179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.390179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.469759 (E_RNA)
where:
Base-Base interactions energy: -733.086
where: short stacking energy: -286.173
Base-Backbone interact. energy: -1.254
local terms energy: -281.129948
where:
bonds (distance) C4'-P energy: -53.675
bonds (distance) P-C4' energy: -50.728
flat angles C4'-P-C4' energy: -63.720
flat angles P-C4'-P energy: -41.136
tors. eta vs tors. theta energy: -71.870
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 225
Temperature: 1.105556
Total energy: -978.131106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.131106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.197610 (E_RNA)
where:
Base-Base interactions energy: -699.295
where: short stacking energy: -271.222
Base-Backbone interact. energy: -2.325
local terms energy: -286.578413
where:
bonds (distance) C4'-P energy: -50.299
bonds (distance) P-C4' energy: -57.234
flat angles C4'-P-C4' energy: -63.776
flat angles P-C4'-P energy: -43.006
tors. eta vs tors. theta energy: -72.263
Dist. restrs. and SS energy: 10.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 225
Temperature: 1.166667
Total energy: -962.089631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.089631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.867362 (E_RNA)
where:
Base-Base interactions energy: -695.086
where: short stacking energy: -270.053
Base-Backbone interact. energy: -0.711
local terms energy: -271.070614
where:
bonds (distance) C4'-P energy: -51.935
bonds (distance) P-C4' energy: -58.098
flat angles C4'-P-C4' energy: -55.513
flat angles P-C4'-P energy: -37.239
tors. eta vs tors. theta energy: -68.284
Dist. restrs. and SS energy: 4.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 225
Temperature: 1.227778
Total energy: -927.821802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.821802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.431393 (E_RNA)
where:
Base-Base interactions energy: -683.038
where: short stacking energy: -258.781
Base-Backbone interact. energy: -1.133
local terms energy: -245.259671
where:
bonds (distance) C4'-P energy: -46.499
bonds (distance) P-C4' energy: -42.469
flat angles C4'-P-C4' energy: -52.882
flat angles P-C4'-P energy: -33.079
tors. eta vs tors. theta energy: -70.331
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: 7
=====================================
Write number: 225
Temperature: 1.288889
Total energy: -880.961929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.961929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.244319 (E_RNA)
where:
Base-Base interactions energy: -646.501
where: short stacking energy: -234.660
Base-Backbone interact. energy: 3.560
local terms energy: -239.303126
where:
bonds (distance) C4'-P energy: -49.047
bonds (distance) P-C4' energy: -51.577
flat angles C4'-P-C4' energy: -49.872
flat angles P-C4'-P energy: -30.660
tors. eta vs tors. theta energy: -58.147
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: 8
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -839.830928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.830928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.545535 (E_RNA)
where:
Base-Base interactions energy: -616.524
where: short stacking energy: -244.793
Base-Backbone interact. energy: -2.427
local terms energy: -228.593985
where:
bonds (distance) C4'-P energy: -47.635
bonds (distance) P-C4' energy: -35.890
flat angles C4'-P-C4' energy: -51.250
flat angles P-C4'-P energy: -27.358
tors. eta vs tors. theta energy: -66.461
Dist. restrs. and SS energy: 7.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 226
Temperature: 0.800000
Total energy: -1142.281756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.281756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.781450 (E_RNA)
where:
Base-Base interactions energy: -820.224
where: short stacking energy: -314.370
Base-Backbone interact. energy: -0.559
local terms energy: -321.998251
where:
bonds (distance) C4'-P energy: -60.356
bonds (distance) P-C4' energy: -65.518
flat angles C4'-P-C4' energy: -69.379
flat angles P-C4'-P energy: -43.094
tors. eta vs tors. theta energy: -83.653
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: 5
=====================================
Write number: 226
Temperature: 0.861111
Total energy: -1140.158563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.158563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.880314 (E_RNA)
where:
Base-Base interactions energy: -822.317
where: short stacking energy: -314.013
Base-Backbone interact. energy: -0.748
local terms energy: -317.815615
where:
bonds (distance) C4'-P energy: -57.721
bonds (distance) P-C4' energy: -59.496
flat angles C4'-P-C4' energy: -67.042
flat angles P-C4'-P energy: -49.024
tors. eta vs tors. theta energy: -84.533
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: 3, replica: 9
=====================================
Write number: 226
Temperature: 0.922222
Total energy: -1095.319643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.319643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.947826 (E_RNA)
where:
Base-Base interactions energy: -802.812
where: short stacking energy: -306.504
Base-Backbone interact. energy: 0.673
local terms energy: -293.808628
where:
bonds (distance) C4'-P energy: -56.764
bonds (distance) P-C4' energy: -56.319
flat angles C4'-P-C4' energy: -63.497
flat angles P-C4'-P energy: -35.192
tors. eta vs tors. theta energy: -82.037
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: 226
Temperature: 0.983333
Total energy: -1062.827502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.827502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.775898 (E_RNA)
where:
Base-Base interactions energy: -756.875
where: short stacking energy: -289.496
Base-Backbone interact. energy: 0.199
local terms energy: -307.100781
where:
bonds (distance) C4'-P energy: -65.071
bonds (distance) P-C4' energy: -54.450
flat angles C4'-P-C4' energy: -63.692
flat angles P-C4'-P energy: -41.728
tors. eta vs tors. theta energy: -82.160
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 226
Temperature: 1.044444
Total energy: -1004.440673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.440673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.543157 (E_RNA)
where:
Base-Base interactions energy: -715.221
where: short stacking energy: -278.792
Base-Backbone interact. energy: -1.763
local terms energy: -289.559029
where:
bonds (distance) C4'-P energy: -51.924
bonds (distance) P-C4' energy: -59.097
flat angles C4'-P-C4' energy: -58.101
flat angles P-C4'-P energy: -45.978
tors. eta vs tors. theta energy: -74.458
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: 6, replica: 6
=====================================
Write number: 226
Temperature: 1.105556
Total energy: -983.998134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.998134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.523463 (E_RNA)
where:
Base-Base interactions energy: -688.355
where: short stacking energy: -270.674
Base-Backbone interact. energy: -1.915
local terms energy: -296.254106
where:
bonds (distance) C4'-P energy: -60.367
bonds (distance) P-C4' energy: -54.980
flat angles C4'-P-C4' energy: -63.085
flat angles P-C4'-P energy: -49.284
tors. eta vs tors. theta energy: -68.537
Dist. restrs. and SS energy: 2.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 226
Temperature: 1.166667
Total energy: -948.524121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.524121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.581402 (E_RNA)
where:
Base-Base interactions energy: -677.327
where: short stacking energy: -255.971
Base-Backbone interact. energy: -1.904
local terms energy: -276.350290
where:
bonds (distance) C4'-P energy: -53.519
bonds (distance) P-C4' energy: -57.007
flat angles C4'-P-C4' energy: -52.126
flat angles P-C4'-P energy: -43.063
tors. eta vs tors. theta energy: -70.636
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: 8, replica: 10
=====================================
Write number: 226
Temperature: 1.227778
Total energy: -937.136507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.136507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.211743 (E_RNA)
where:
Base-Base interactions energy: -684.544
where: short stacking energy: -248.548
Base-Backbone interact. energy: -0.610
local terms energy: -253.058470
where:
bonds (distance) C4'-P energy: -52.257
bonds (distance) P-C4' energy: -43.838
flat angles C4'-P-C4' energy: -52.603
flat angles P-C4'-P energy: -38.946
tors. eta vs tors. theta energy: -65.415
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: 7
=====================================
Write number: 226
Temperature: 1.288889
Total energy: -870.336572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.336572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.040373 (E_RNA)
where:
Base-Base interactions energy: -636.578
where: short stacking energy: -237.348
Base-Backbone interact. energy: 3.275
local terms energy: -241.737618
where:
bonds (distance) C4'-P energy: -39.169
bonds (distance) P-C4' energy: -50.059
flat angles C4'-P-C4' energy: -52.055
flat angles P-C4'-P energy: -28.766
tors. eta vs tors. theta energy: -71.688
Dist. restrs. and SS energy: 4.704 (S_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: 226
Temperature: 1.350000
Total energy: -828.656981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.656981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.119393 (E_RNA)
where:
Base-Base interactions energy: -579.454
where: short stacking energy: -223.657
Base-Backbone interact. energy: 0.536
local terms energy: -259.202209
where:
bonds (distance) C4'-P energy: -49.971
bonds (distance) P-C4' energy: -52.134
flat angles C4'-P-C4' energy: -55.372
flat angles P-C4'-P energy: -40.574
tors. eta vs tors. theta energy: -61.151
Dist. restrs. and SS energy: 9.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 227
Temperature: 0.800000
Total energy: -1162.432807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.432807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.638068 (E_RNA)
where:
Base-Base interactions energy: -843.722
where: short stacking energy: -311.826
Base-Backbone interact. energy: 1.256
local terms energy: -320.172222
where:
bonds (distance) C4'-P energy: -64.746
bonds (distance) P-C4' energy: -65.320
flat angles C4'-P-C4' energy: -70.136
flat angles P-C4'-P energy: -39.988
tors. eta vs tors. theta energy: -79.981
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 227
Temperature: 0.861111
Total energy: -1126.752273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.752273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.255633 (E_RNA)
where:
Base-Base interactions energy: -811.075
where: short stacking energy: -299.744
Base-Backbone interact. energy: -0.626
local terms energy: -315.554730
where:
bonds (distance) C4'-P energy: -55.717
bonds (distance) P-C4' energy: -62.614
flat angles C4'-P-C4' energy: -65.876
flat angles P-C4'-P energy: -45.225
tors. eta vs tors. theta energy: -86.123
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 227
Temperature: 0.922222
Total energy: -1107.888281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.888281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.466579 (E_RNA)
where:
Base-Base interactions energy: -795.963
where: short stacking energy: -302.536
Base-Backbone interact. energy: -0.653
local terms energy: -311.851101
where:
bonds (distance) C4'-P energy: -54.612
bonds (distance) P-C4' energy: -59.002
flat angles C4'-P-C4' energy: -69.583
flat angles P-C4'-P energy: -42.306
tors. eta vs tors. theta energy: -86.348
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: 2
=====================================
Write number: 227
Temperature: 0.983333
Total energy: -1073.368070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.368070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.765352 (E_RNA)
where:
Base-Base interactions energy: -770.497
where: short stacking energy: -298.923
Base-Backbone interact. energy: -0.820
local terms energy: -302.447514
where:
bonds (distance) C4'-P energy: -53.660
bonds (distance) P-C4' energy: -56.703
flat angles C4'-P-C4' energy: -67.537
flat angles P-C4'-P energy: -44.239
tors. eta vs tors. theta energy: -80.309
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 227
Temperature: 1.044444
Total energy: -1012.643253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.643253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.048874 (E_RNA)
where:
Base-Base interactions energy: -724.824
where: short stacking energy: -272.482
Base-Backbone interact. energy: -1.371
local terms energy: -289.854640
where:
bonds (distance) C4'-P energy: -47.970
bonds (distance) P-C4' energy: -61.818
flat angles C4'-P-C4' energy: -63.456
flat angles P-C4'-P energy: -40.420
tors. eta vs tors. theta energy: -76.191
Dist. restrs. and SS energy: 3.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 227
Temperature: 1.105556
Total energy: -983.777487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.777487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.316881 (E_RNA)
where:
Base-Base interactions energy: -715.697
where: short stacking energy: -267.104
Base-Backbone interact. energy: 0.131
local terms energy: -274.751164
where:
bonds (distance) C4'-P energy: -51.082
bonds (distance) P-C4' energy: -49.102
flat angles C4'-P-C4' energy: -56.786
flat angles P-C4'-P energy: -38.074
tors. eta vs tors. theta energy: -79.708
Dist. restrs. and SS energy: 6.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 227
Temperature: 1.166667
Total energy: -947.699072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.699072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.455038 (E_RNA)
where:
Base-Base interactions energy: -690.931
where: short stacking energy: -263.630
Base-Backbone interact. energy: -1.438
local terms energy: -264.085953
where:
bonds (distance) C4'-P energy: -48.296
bonds (distance) P-C4' energy: -46.689
flat angles C4'-P-C4' energy: -55.198
flat angles P-C4'-P energy: -40.386
tors. eta vs tors. theta energy: -73.517
Dist. restrs. and SS energy: 8.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 227
Temperature: 1.227778
Total energy: -929.427056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.427056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.607731 (E_RNA)
where:
Base-Base interactions energy: -686.461
where: short stacking energy: -250.667
Base-Backbone interact. energy: -0.334
local terms energy: -243.811940
where:
bonds (distance) C4'-P energy: -52.412
bonds (distance) P-C4' energy: -36.092
flat angles C4'-P-C4' energy: -61.238
flat angles P-C4'-P energy: -31.144
tors. eta vs tors. theta energy: -62.926
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: 9, replica: 7
=====================================
Write number: 227
Temperature: 1.288889
Total energy: -855.723171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.723171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.868032 (E_RNA)
where:
Base-Base interactions energy: -616.258
where: short stacking energy: -222.251
Base-Backbone interact. energy: 0.166
local terms energy: -243.776003
where:
bonds (distance) C4'-P energy: -35.079
bonds (distance) P-C4' energy: -53.902
flat angles C4'-P-C4' energy: -60.137
flat angles P-C4'-P energy: -30.928
tors. eta vs tors. theta energy: -63.731
Dist. restrs. and SS energy: 4.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -833.143765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.143765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.283330 (E_RNA)
where:
Base-Base interactions energy: -598.503
where: short stacking energy: -244.762
Base-Backbone interact. energy: -0.214
local terms energy: -251.565580
where:
bonds (distance) C4'-P energy: -37.554
bonds (distance) P-C4' energy: -52.046
flat angles C4'-P-C4' energy: -61.896
flat angles P-C4'-P energy: -38.892
tors. eta vs tors. theta energy: -61.178
Dist. restrs. and SS energy: 17.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 228
Temperature: 0.800000
Total energy: -1156.308308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.308308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.073170 (E_RNA)
where:
Base-Base interactions energy: -835.484
where: short stacking energy: -303.259
Base-Backbone interact. energy: -1.142
local terms energy: -320.447186
where:
bonds (distance) C4'-P energy: -59.890
bonds (distance) P-C4' energy: -61.052
flat angles C4'-P-C4' energy: -66.226
flat angles P-C4'-P energy: -45.159
tors. eta vs tors. theta energy: -88.121
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 228
Temperature: 0.861111
Total energy: -1145.800572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.800572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.522469 (E_RNA)
where:
Base-Base interactions energy: -824.199
where: short stacking energy: -319.827
Base-Backbone interact. energy: -1.898
local terms energy: -320.425494
where:
bonds (distance) C4'-P energy: -62.063
bonds (distance) P-C4' energy: -60.484
flat angles C4'-P-C4' energy: -68.028
flat angles P-C4'-P energy: -47.207
tors. eta vs tors. theta energy: -82.643
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: 3, replica: 2
=====================================
Write number: 228
Temperature: 0.922222
Total energy: -1087.322193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.322193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.764109 (E_RNA)
where:
Base-Base interactions energy: -774.112
where: short stacking energy: -301.249
Base-Backbone interact. energy: 0.436
local terms energy: -314.088114
where:
bonds (distance) C4'-P energy: -59.631
bonds (distance) P-C4' energy: -59.980
flat angles C4'-P-C4' energy: -64.303
flat angles P-C4'-P energy: -45.186
tors. eta vs tors. theta energy: -84.989
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: 9
=====================================
Write number: 228
Temperature: 0.983333
Total energy: -1080.337608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.337608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.625367 (E_RNA)
where:
Base-Base interactions energy: -760.699
where: short stacking energy: -296.325
Base-Backbone interact. energy: -1.949
local terms energy: -317.977345
where:
bonds (distance) C4'-P energy: -58.124
bonds (distance) P-C4' energy: -59.745
flat angles C4'-P-C4' energy: -62.666
flat angles P-C4'-P energy: -49.935
tors. eta vs tors. theta energy: -87.507
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 228
Temperature: 1.044444
Total energy: -1009.554431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.554431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.004970 (E_RNA)
where:
Base-Base interactions energy: -713.125
where: short stacking energy: -277.447
Base-Backbone interact. energy: -0.471
local terms energy: -297.408459
where:
bonds (distance) C4'-P energy: -63.572
bonds (distance) P-C4' energy: -55.154
flat angles C4'-P-C4' energy: -57.618
flat angles P-C4'-P energy: -39.966
tors. eta vs tors. theta energy: -81.098
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 228
Temperature: 1.105556
Total energy: -979.751597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.751597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.485811 (E_RNA)
where:
Base-Base interactions energy: -706.637
where: short stacking energy: -268.121
Base-Backbone interact. energy: 1.801
local terms energy: -278.649078
where:
bonds (distance) C4'-P energy: -44.909
bonds (distance) P-C4' energy: -58.041
flat angles C4'-P-C4' energy: -64.843
flat angles P-C4'-P energy: -41.932
tors. eta vs tors. theta energy: -68.923
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: 7, replica: 10
=====================================
Write number: 228
Temperature: 1.166667
Total energy: -952.402836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.402836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.254900 (E_RNA)
where:
Base-Base interactions energy: -679.259
where: short stacking energy: -267.274
Base-Backbone interact. energy: 1.466
local terms energy: -277.461962
where:
bonds (distance) C4'-P energy: -46.783
bonds (distance) P-C4' energy: -64.319
flat angles C4'-P-C4' energy: -60.102
flat angles P-C4'-P energy: -36.305
tors. eta vs tors. theta energy: -69.953
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: 8, replica: 3
=====================================
Write number: 228
Temperature: 1.227778
Total energy: -933.262932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.262932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.058945 (E_RNA)
where:
Base-Base interactions energy: -685.611
where: short stacking energy: -264.149
Base-Backbone interact. energy: 0.438
local terms energy: -252.885873
where:
bonds (distance) C4'-P energy: -46.850
bonds (distance) P-C4' energy: -40.072
flat angles C4'-P-C4' energy: -52.045
flat angles P-C4'-P energy: -44.915
tors. eta vs tors. theta energy: -69.005
Dist. restrs. and SS energy: 4.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 228
Temperature: 1.288889
Total energy: -884.669306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.669306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.514426 (E_RNA)
where:
Base-Base interactions energy: -632.018
where: short stacking energy: -248.671
Base-Backbone interact. energy: 1.307
local terms energy: -263.804069
where:
bonds (distance) C4'-P energy: -48.911
bonds (distance) P-C4' energy: -54.576
flat angles C4'-P-C4' energy: -53.566
flat angles P-C4'-P energy: -39.322
tors. eta vs tors. theta energy: -67.428
Dist. restrs. and SS energy: 9.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -868.847739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.847739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.794625 (E_RNA)
where:
Base-Base interactions energy: -638.771
where: short stacking energy: -244.216
Base-Backbone interact. energy: -3.297
local terms energy: -230.726368
where:
bonds (distance) C4'-P energy: -47.857
bonds (distance) P-C4' energy: -39.259
flat angles C4'-P-C4' energy: -55.367
flat angles P-C4'-P energy: -28.354
tors. eta vs tors. theta energy: -59.890
Dist. restrs. and SS energy: 3.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 229
Temperature: 0.800000
Total energy: -1163.352282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.352282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.556513 (E_RNA)
where:
Base-Base interactions energy: -836.168
where: short stacking energy: -310.216
Base-Backbone interact. energy: -1.089
local terms energy: -326.299266
where:
bonds (distance) C4'-P energy: -64.738
bonds (distance) P-C4' energy: -62.936
flat angles C4'-P-C4' energy: -65.595
flat angles P-C4'-P energy: -45.379
tors. eta vs tors. theta energy: -87.650
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 229
Temperature: 0.861111
Total energy: -1134.914495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.914495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.604999 (E_RNA)
where:
Base-Base interactions energy: -807.553
where: short stacking energy: -308.067
Base-Backbone interact. energy: -0.395
local terms energy: -327.656819
where:
bonds (distance) C4'-P energy: -63.646
bonds (distance) P-C4' energy: -63.646
flat angles C4'-P-C4' energy: -67.583
flat angles P-C4'-P energy: -48.396
tors. eta vs tors. theta energy: -84.385
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: 2
=====================================
Write number: 229
Temperature: 0.922222
Total energy: -1067.173508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.173508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.134104 (E_RNA)
where:
Base-Base interactions energy: -769.482
where: short stacking energy: -298.711
Base-Backbone interact. energy: 1.018
local terms energy: -299.670933
where:
bonds (distance) C4'-P energy: -55.124
bonds (distance) P-C4' energy: -55.756
flat angles C4'-P-C4' energy: -68.655
flat angles P-C4'-P energy: -41.770
tors. eta vs tors. theta energy: -78.366
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 229
Temperature: 0.983333
Total energy: -1062.259874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.259874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.622875 (E_RNA)
where:
Base-Base interactions energy: -762.849
where: short stacking energy: -296.235
Base-Backbone interact. energy: 0.799
local terms energy: -300.573424
where:
bonds (distance) C4'-P energy: -59.833
bonds (distance) P-C4' energy: -57.543
flat angles C4'-P-C4' energy: -59.004
flat angles P-C4'-P energy: -41.792
tors. eta vs tors. theta energy: -82.401
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 229
Temperature: 1.044444
Total energy: -1026.029773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.029773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.466727 (E_RNA)
where:
Base-Base interactions energy: -743.308
where: short stacking energy: -281.125
Base-Backbone interact. energy: -1.636
local terms energy: -283.522244
where:
bonds (distance) C4'-P energy: -58.779
bonds (distance) P-C4' energy: -47.252
flat angles C4'-P-C4' energy: -65.934
flat angles P-C4'-P energy: -38.167
tors. eta vs tors. theta energy: -73.391
Dist. restrs. and SS energy: 2.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 229
Temperature: 1.105556
Total energy: -961.105765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.105765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.426624 (E_RNA)
where:
Base-Base interactions energy: -703.441
where: short stacking energy: -267.513
Base-Backbone interact. energy: -0.550
local terms energy: -258.435306
where:
bonds (distance) C4'-P energy: -54.347
bonds (distance) P-C4' energy: -48.994
flat angles C4'-P-C4' energy: -66.451
flat angles P-C4'-P energy: -26.840
tors. eta vs tors. theta energy: -61.803
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 229
Temperature: 1.166667
Total energy: -960.749042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.749042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.519748 (E_RNA)
where:
Base-Base interactions energy: -688.707
where: short stacking energy: -261.045
Base-Backbone interact. energy: -1.127
local terms energy: -279.685730
where:
bonds (distance) C4'-P energy: -54.265
bonds (distance) P-C4' energy: -44.938
flat angles C4'-P-C4' energy: -60.316
flat angles P-C4'-P energy: -48.690
tors. eta vs tors. theta energy: -71.476
Dist. restrs. and SS energy: 8.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 229
Temperature: 1.227778
Total energy: -937.150045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.150045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.831891 (E_RNA)
where:
Base-Base interactions energy: -675.518
where: short stacking energy: -264.013
Base-Backbone interact. energy: 6.427
local terms energy: -270.740977
where:
bonds (distance) C4'-P energy: -45.474
bonds (distance) P-C4' energy: -44.568
flat angles C4'-P-C4' energy: -61.720
flat angles P-C4'-P energy: -44.678
tors. eta vs tors. theta energy: -74.301
Dist. restrs. and SS energy: 2.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 229
Temperature: 1.288889
Total energy: -859.657685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.657685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.123993 (E_RNA)
where:
Base-Base interactions energy: -625.777
where: short stacking energy: -251.903
Base-Backbone interact. energy: -1.000
local terms energy: -246.347818
where:
bonds (distance) C4'-P energy: -43.360
bonds (distance) P-C4' energy: -53.006
flat angles C4'-P-C4' energy: -54.333
flat angles P-C4'-P energy: -38.314
tors. eta vs tors. theta energy: -57.334
Dist. restrs. and SS energy: 13.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -867.980881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.980881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.884329 (E_RNA)
where:
Base-Base interactions energy: -646.545
where: short stacking energy: -247.686
Base-Backbone interact. energy: -0.757
local terms energy: -221.582286
where:
bonds (distance) C4'-P energy: -33.723
bonds (distance) P-C4' energy: -41.153
flat angles C4'-P-C4' energy: -46.580
flat angles P-C4'-P energy: -31.307
tors. eta vs tors. theta energy: -68.818
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: 1, replica: 4
=====================================
Write number: 230
Temperature: 0.800000
Total energy: -1164.516796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.516796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.892565 (E_RNA)
where:
Base-Base interactions energy: -841.622
where: short stacking energy: -314.386
Base-Backbone interact. energy: -1.165
local terms energy: -323.105670
where:
bonds (distance) C4'-P energy: -64.235
bonds (distance) P-C4' energy: -61.295
flat angles C4'-P-C4' energy: -70.716
flat angles P-C4'-P energy: -45.606
tors. eta vs tors. theta energy: -81.254
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: 2, replica: 5
=====================================
Write number: 230
Temperature: 0.861111
Total energy: -1125.181569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.181569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.358081 (E_RNA)
where:
Base-Base interactions energy: -806.279
where: short stacking energy: -310.672
Base-Backbone interact. energy: -0.677
local terms energy: -319.402822
where:
bonds (distance) C4'-P energy: -59.809
bonds (distance) P-C4' energy: -64.272
flat angles C4'-P-C4' energy: -70.421
flat angles P-C4'-P energy: -37.512
tors. eta vs tors. theta energy: -87.389
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 230
Temperature: 0.922222
Total energy: -1074.428333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.428333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.901817 (E_RNA)
where:
Base-Base interactions energy: -769.515
where: short stacking energy: -292.448
Base-Backbone interact. energy: -0.308
local terms energy: -305.079109
where:
bonds (distance) C4'-P energy: -59.154
bonds (distance) P-C4' energy: -64.094
flat angles C4'-P-C4' energy: -60.891
flat angles P-C4'-P energy: -42.374
tors. eta vs tors. theta energy: -78.567
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 230
Temperature: 0.983333
Total energy: -1057.044241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.044241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.596926 (E_RNA)
where:
Base-Base interactions energy: -757.110
where: short stacking energy: -278.261
Base-Backbone interact. energy: -1.376
local terms energy: -299.110646
where:
bonds (distance) C4'-P energy: -62.167
bonds (distance) P-C4' energy: -58.349
flat angles C4'-P-C4' energy: -56.215
flat angles P-C4'-P energy: -42.940
tors. eta vs tors. theta energy: -79.440
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 230
Temperature: 1.044444
Total energy: -1018.362665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.362665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.436674 (E_RNA)
where:
Base-Base interactions energy: -752.728
where: short stacking energy: -296.602
Base-Backbone interact. energy: -3.371
local terms energy: -266.337697
where:
bonds (distance) C4'-P energy: -46.025
bonds (distance) P-C4' energy: -60.681
flat angles C4'-P-C4' energy: -52.679
flat angles P-C4'-P energy: -28.190
tors. eta vs tors. theta energy: -78.763
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: 6, replica: 10
=====================================
Write number: 230
Temperature: 1.105556
Total energy: -968.906220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.906220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.440792 (E_RNA)
where:
Base-Base interactions energy: -729.910
where: short stacking energy: -270.442
Base-Backbone interact. energy: 7.639
local terms energy: -248.169455
where:
bonds (distance) C4'-P energy: -55.934
bonds (distance) P-C4' energy: -48.245
flat angles C4'-P-C4' energy: -54.690
flat angles P-C4'-P energy: -33.938
tors. eta vs tors. theta energy: -55.363
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: 7, replica: 3
=====================================
Write number: 230
Temperature: 1.166667
Total energy: -995.816209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.816209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.991357 (E_RNA)
where:
Base-Base interactions energy: -713.385
where: short stacking energy: -280.571
Base-Backbone interact. energy: -0.332
local terms energy: -285.275130
where:
bonds (distance) C4'-P energy: -47.193
bonds (distance) P-C4' energy: -55.263
flat angles C4'-P-C4' energy: -61.561
flat angles P-C4'-P energy: -43.545
tors. eta vs tors. theta energy: -77.714
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: 8, replica: 6
=====================================
Write number: 230
Temperature: 1.227778
Total energy: -943.655102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.655102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.019909 (E_RNA)
where:
Base-Base interactions energy: -679.596
where: short stacking energy: -267.402
Base-Backbone interact. energy: -1.076
local terms energy: -270.348243
where:
bonds (distance) C4'-P energy: -42.289
bonds (distance) P-C4' energy: -48.186
flat angles C4'-P-C4' energy: -62.310
flat angles P-C4'-P energy: -44.406
tors. eta vs tors. theta energy: -73.158
Dist. restrs. and SS energy: 7.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 230
Temperature: 1.288889
Total energy: -897.010182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.010182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.729095 (E_RNA)
where:
Base-Base interactions energy: -638.846
where: short stacking energy: -242.529
Base-Backbone interact. energy: -0.408
local terms energy: -261.475021
where:
bonds (distance) C4'-P energy: -51.615
bonds (distance) P-C4' energy: -50.758
flat angles C4'-P-C4' energy: -58.980
flat angles P-C4'-P energy: -39.625
tors. eta vs tors. theta energy: -60.497
Dist. restrs. and SS energy: 3.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -867.265534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.265534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.595798 (E_RNA)
where:
Base-Base interactions energy: -623.424
where: short stacking energy: -248.849
Base-Backbone interact. energy: 0.238
local terms energy: -254.409802
where:
bonds (distance) C4'-P energy: -44.803
bonds (distance) P-C4' energy: -54.917
flat angles C4'-P-C4' energy: -50.697
flat angles P-C4'-P energy: -37.760
tors. eta vs tors. theta energy: -66.234
Dist. restrs. and SS energy: 10.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 231
Temperature: 0.800000
Total energy: -1155.600085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.600085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.059717 (E_RNA)
where:
Base-Base interactions energy: -828.946
where: short stacking energy: -312.819
Base-Backbone interact. energy: -1.209
local terms energy: -325.904494
where:
bonds (distance) C4'-P energy: -64.886
bonds (distance) P-C4' energy: -68.897
flat angles C4'-P-C4' energy: -70.547
flat angles P-C4'-P energy: -39.015
tors. eta vs tors. theta energy: -82.560
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: 5
=====================================
Write number: 231
Temperature: 0.861111
Total energy: -1111.745326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.745326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.248049 (E_RNA)
where:
Base-Base interactions energy: -805.673
where: short stacking energy: -300.751
Base-Backbone interact. energy: -1.106
local terms energy: -305.469634
where:
bonds (distance) C4'-P energy: -57.783
bonds (distance) P-C4' energy: -56.779
flat angles C4'-P-C4' energy: -71.678
flat angles P-C4'-P energy: -33.251
tors. eta vs tors. theta energy: -85.978
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 231
Temperature: 0.922222
Total energy: -1096.274555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.274555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.595858 (E_RNA)
where:
Base-Base interactions energy: -796.048
where: short stacking energy: -301.682
Base-Backbone interact. energy: -1.825
local terms energy: -298.723085
where:
bonds (distance) C4'-P energy: -49.617
bonds (distance) P-C4' energy: -64.380
flat angles C4'-P-C4' energy: -68.755
flat angles P-C4'-P energy: -38.418
tors. eta vs tors. theta energy: -77.554
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 231
Temperature: 0.983333
Total energy: -1040.553066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.553066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.724518 (E_RNA)
where:
Base-Base interactions energy: -741.788
where: short stacking energy: -286.501
Base-Backbone interact. energy: -0.221
local terms energy: -299.715405
where:
bonds (distance) C4'-P energy: -56.549
bonds (distance) P-C4' energy: -62.309
flat angles C4'-P-C4' energy: -56.196
flat angles P-C4'-P energy: -44.219
tors. eta vs tors. theta energy: -80.443
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: 9
=====================================
Write number: 231
Temperature: 1.044444
Total energy: -1033.722565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.722565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.154401 (E_RNA)
where:
Base-Base interactions energy: -737.278
where: short stacking energy: -286.589
Base-Backbone interact. energy: -2.051
local terms energy: -295.825463
where:
bonds (distance) C4'-P energy: -58.325
bonds (distance) P-C4' energy: -54.712
flat angles C4'-P-C4' energy: -62.926
flat angles P-C4'-P energy: -43.734
tors. eta vs tors. theta energy: -76.129
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: 6, replica: 3
=====================================
Write number: 231
Temperature: 1.105556
Total energy: -999.643762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.643762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.785975 (E_RNA)
where:
Base-Base interactions energy: -733.183
where: short stacking energy: -289.729
Base-Backbone interact. energy: -1.179
local terms energy: -275.423879
where:
bonds (distance) C4'-P energy: -47.338
bonds (distance) P-C4' energy: -50.101
flat angles C4'-P-C4' energy: -61.262
flat angles P-C4'-P energy: -43.240
tors. eta vs tors. theta energy: -73.483
Dist. restrs. and SS energy: 10.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 231
Temperature: 1.166667
Total energy: -959.387163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.387163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.317540 (E_RNA)
where:
Base-Base interactions energy: -679.910
where: short stacking energy: -267.555
Base-Backbone interact. energy: 3.187
local terms energy: -284.594729
where:
bonds (distance) C4'-P energy: -56.412
bonds (distance) P-C4' energy: -59.718
flat angles C4'-P-C4' energy: -60.925
flat angles P-C4'-P energy: -35.937
tors. eta vs tors. theta energy: -71.603
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 231
Temperature: 1.227778
Total energy: -927.656719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.656719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.284162 (E_RNA)
where:
Base-Base interactions energy: -691.105
where: short stacking energy: -275.082
Base-Backbone interact. energy: 1.766
local terms energy: -241.945055
where:
bonds (distance) C4'-P energy: -36.767
bonds (distance) P-C4' energy: -37.071
flat angles C4'-P-C4' energy: -58.155
flat angles P-C4'-P energy: -33.219
tors. eta vs tors. theta energy: -76.733
Dist. restrs. and SS energy: 3.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 231
Temperature: 1.288889
Total energy: -903.819589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.819589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.443657 (E_RNA)
where:
Base-Base interactions energy: -658.409
where: short stacking energy: -245.107
Base-Backbone interact. energy: -2.554
local terms energy: -243.480080
where:
bonds (distance) C4'-P energy: -41.254
bonds (distance) P-C4' energy: -56.926
flat angles C4'-P-C4' energy: -55.289
flat angles P-C4'-P energy: -35.804
tors. eta vs tors. theta energy: -54.207
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -822.518675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.518675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.105901 (E_RNA)
where:
Base-Base interactions energy: -587.201
where: short stacking energy: -228.478
Base-Backbone interact. energy: 2.032
local terms energy: -250.936691
where:
bonds (distance) C4'-P energy: -54.346
bonds (distance) P-C4' energy: -55.973
flat angles C4'-P-C4' energy: -53.736
flat angles P-C4'-P energy: -27.147
tors. eta vs tors. theta energy: -59.735
Dist. restrs. and SS energy: 13.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 232
Temperature: 0.800000
Total energy: -1141.652781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.652781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.149294 (E_RNA)
where:
Base-Base interactions energy: -821.136
where: short stacking energy: -301.091
Base-Backbone interact. energy: -1.556
local terms energy: -319.457801
where:
bonds (distance) C4'-P energy: -64.408
bonds (distance) P-C4' energy: -59.510
flat angles C4'-P-C4' energy: -68.444
flat angles P-C4'-P energy: -46.013
tors. eta vs tors. theta energy: -81.083
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: 5
=====================================
Write number: 232
Temperature: 0.861111
Total energy: -1119.835287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.835287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.533487 (E_RNA)
where:
Base-Base interactions energy: -807.426
where: short stacking energy: -304.844
Base-Backbone interact. energy: -0.084
local terms energy: -313.023704
where:
bonds (distance) C4'-P energy: -56.743
bonds (distance) P-C4' energy: -61.708
flat angles C4'-P-C4' energy: -63.634
flat angles P-C4'-P energy: -50.133
tors. eta vs tors. theta energy: -80.806
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: 3, replica: 2
=====================================
Write number: 232
Temperature: 0.922222
Total energy: -1075.743167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.743167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.423998 (E_RNA)
where:
Base-Base interactions energy: -764.109
where: short stacking energy: -293.882
Base-Backbone interact. energy: 0.499
local terms energy: -312.813702
where:
bonds (distance) C4'-P energy: -64.906
bonds (distance) P-C4' energy: -55.140
flat angles C4'-P-C4' energy: -66.578
flat angles P-C4'-P energy: -38.600
tors. eta vs tors. theta energy: -87.590
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: 4, replica: 1
=====================================
Write number: 232
Temperature: 0.983333
Total energy: -1074.223083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.223083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.828083 (E_RNA)
where:
Base-Base interactions energy: -782.164
where: short stacking energy: -306.205
Base-Backbone interact. energy: -2.058
local terms energy: -291.605668
where:
bonds (distance) C4'-P energy: -54.801
bonds (distance) P-C4' energy: -55.713
flat angles C4'-P-C4' energy: -59.595
flat angles P-C4'-P energy: -39.726
tors. eta vs tors. theta energy: -81.771
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 232
Temperature: 1.044444
Total energy: -1035.744259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.744259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.440572 (E_RNA)
where:
Base-Base interactions energy: -731.468
where: short stacking energy: -282.927
Base-Backbone interact. energy: 3.659
local terms energy: -308.631671
where:
bonds (distance) C4'-P energy: -59.729
bonds (distance) P-C4' energy: -63.908
flat angles C4'-P-C4' energy: -57.081
flat angles P-C4'-P energy: -45.702
tors. eta vs tors. theta energy: -82.211
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: 3
=====================================
Write number: 232
Temperature: 1.105556
Total energy: -997.677847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.677847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.636352 (E_RNA)
where:
Base-Base interactions energy: -738.824
where: short stacking energy: -278.820
Base-Backbone interact. energy: 2.867
local terms energy: -269.679271
where:
bonds (distance) C4'-P energy: -53.032
bonds (distance) P-C4' energy: -43.354
flat angles C4'-P-C4' energy: -57.048
flat angles P-C4'-P energy: -39.240
tors. eta vs tors. theta energy: -77.005
Dist. restrs. and SS energy: 7.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 232
Temperature: 1.166667
Total energy: -965.212531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.212531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.264551 (E_RNA)
where:
Base-Base interactions energy: -703.061
where: short stacking energy: -281.579
Base-Backbone interact. energy: -1.780
local terms energy: -265.423273
where:
bonds (distance) C4'-P energy: -41.295
bonds (distance) P-C4' energy: -50.398
flat angles C4'-P-C4' energy: -64.859
flat angles P-C4'-P energy: -34.680
tors. eta vs tors. theta energy: -74.191
Dist. restrs. and SS energy: 5.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 232
Temperature: 1.227778
Total energy: -944.515548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.515548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.216240 (E_RNA)
where:
Base-Base interactions energy: -703.306
where: short stacking energy: -263.118
Base-Backbone interact. energy: 0.137
local terms energy: -242.046747
where:
bonds (distance) C4'-P energy: -50.219
bonds (distance) P-C4' energy: -36.154
flat angles C4'-P-C4' energy: -54.152
flat angles P-C4'-P energy: -34.672
tors. eta vs tors. theta energy: -66.849
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: 9, replica: 7
=====================================
Write number: 232
Temperature: 1.288889
Total energy: -865.204003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.204003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.114044 (E_RNA)
where:
Base-Base interactions energy: -651.035
where: short stacking energy: -240.641
Base-Backbone interact. energy: 1.138
local terms energy: -219.216814
where:
bonds (distance) C4'-P energy: -36.612
bonds (distance) P-C4' energy: -43.584
flat angles C4'-P-C4' energy: -47.485
flat angles P-C4'-P energy: -27.902
tors. eta vs tors. theta energy: -63.634
Dist. restrs. and SS energy: 3.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -800.656830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.656830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.763298 (E_RNA)
where:
Base-Base interactions energy: -592.935
where: short stacking energy: -224.158
Base-Backbone interact. energy: 1.341
local terms energy: -219.169155
where:
bonds (distance) C4'-P energy: -46.652
bonds (distance) P-C4' energy: -42.355
flat angles C4'-P-C4' energy: -45.544
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -62.877
Dist. restrs. and SS energy: 10.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 233
Temperature: 0.800000
Total energy: -1152.549681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.549681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.814633 (E_RNA)
where:
Base-Base interactions energy: -838.916
where: short stacking energy: -310.273
Base-Backbone interact. energy: -1.440
local terms energy: -312.457946
where:
bonds (distance) C4'-P energy: -52.155
bonds (distance) P-C4' energy: -59.529
flat angles C4'-P-C4' energy: -71.662
flat angles P-C4'-P energy: -49.522
tors. eta vs tors. theta energy: -79.590
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 233
Temperature: 0.861111
Total energy: -1120.370843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.370843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.001136 (E_RNA)
where:
Base-Base interactions energy: -810.958
where: short stacking energy: -297.965
Base-Backbone interact. energy: -0.316
local terms energy: -309.727497
where:
bonds (distance) C4'-P energy: -56.217
bonds (distance) P-C4' energy: -64.468
flat angles C4'-P-C4' energy: -67.782
flat angles P-C4'-P energy: -41.194
tors. eta vs tors. theta energy: -80.066
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: 3, replica: 2
=====================================
Write number: 233
Temperature: 0.922222
Total energy: -1083.511067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.511067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.669833 (E_RNA)
where:
Base-Base interactions energy: -763.699
where: short stacking energy: -306.169
Base-Backbone interact. energy: -1.061
local terms energy: -319.910571
where:
bonds (distance) C4'-P energy: -60.095
bonds (distance) P-C4' energy: -48.996
flat angles C4'-P-C4' energy: -70.381
flat angles P-C4'-P energy: -46.959
tors. eta vs tors. theta energy: -93.479
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 233
Temperature: 0.983333
Total energy: -1054.171974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.171974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.309720 (E_RNA)
where:
Base-Base interactions energy: -770.395
where: short stacking energy: -293.281
Base-Backbone interact. energy: 0.564
local terms energy: -286.478542
where:
bonds (distance) C4'-P energy: -45.393
bonds (distance) P-C4' energy: -63.590
flat angles C4'-P-C4' energy: -59.582
flat angles P-C4'-P energy: -43.849
tors. eta vs tors. theta energy: -74.065
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: 5, replica: 9
=====================================
Write number: 233
Temperature: 1.044444
Total energy: -1033.977817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.977817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.458349 (E_RNA)
where:
Base-Base interactions energy: -746.428
where: short stacking energy: -280.819
Base-Backbone interact. energy: -1.905
local terms energy: -286.125221
where:
bonds (distance) C4'-P energy: -53.819
bonds (distance) P-C4' energy: -57.430
flat angles C4'-P-C4' energy: -61.746
flat angles P-C4'-P energy: -36.243
tors. eta vs tors. theta energy: -76.888
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 233
Temperature: 1.105556
Total energy: -992.306425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.306425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.771763 (E_RNA)
where:
Base-Base interactions energy: -736.154
where: short stacking energy: -280.946
Base-Backbone interact. energy: -0.388
local terms energy: -263.229809
where:
bonds (distance) C4'-P energy: -44.856
bonds (distance) P-C4' energy: -50.670
flat angles C4'-P-C4' energy: -58.161
flat angles P-C4'-P energy: -37.384
tors. eta vs tors. theta energy: -72.158
Dist. restrs. and SS energy: 7.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 233
Temperature: 1.166667
Total energy: -969.311179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.311179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.854316 (E_RNA)
where:
Base-Base interactions energy: -677.832
where: short stacking energy: -265.770
Base-Backbone interact. energy: -1.790
local terms energy: -294.232008
where:
bonds (distance) C4'-P energy: -57.494
bonds (distance) P-C4' energy: -58.636
flat angles C4'-P-C4' energy: -62.264
flat angles P-C4'-P energy: -38.112
tors. eta vs tors. theta energy: -77.726
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: 7
=====================================
Write number: 233
Temperature: 1.227778
Total energy: -942.417041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.417041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.662205 (E_RNA)
where:
Base-Base interactions energy: -688.666
where: short stacking energy: -259.945
Base-Backbone interact. energy: -0.058
local terms energy: -257.938350
where:
bonds (distance) C4'-P energy: -45.886
bonds (distance) P-C4' energy: -47.165
flat angles C4'-P-C4' energy: -59.686
flat angles P-C4'-P energy: -34.962
tors. eta vs tors. theta energy: -70.239
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: 9, replica: 10
=====================================
Write number: 233
Temperature: 1.288889
Total energy: -896.018360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.018360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.510081 (E_RNA)
where:
Base-Base interactions energy: -665.766
where: short stacking energy: -253.234
Base-Backbone interact. energy: -0.738
local terms energy: -231.006254
where:
bonds (distance) C4'-P energy: -39.411
bonds (distance) P-C4' energy: -44.510
flat angles C4'-P-C4' energy: -58.056
flat angles P-C4'-P energy: -25.819
tors. eta vs tors. theta energy: -63.209
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -842.338099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.338099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.564357 (E_RNA)
where:
Base-Base interactions energy: -615.639
where: short stacking energy: -243.902
Base-Backbone interact. energy: 1.070
local terms energy: -233.995915
where:
bonds (distance) C4'-P energy: -50.812
bonds (distance) P-C4' energy: -41.064
flat angles C4'-P-C4' energy: -51.590
flat angles P-C4'-P energy: -30.564
tors. eta vs tors. theta energy: -59.965
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: 234
Temperature: 0.800000
Total energy: -1143.540374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.540374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.922088 (E_RNA)
where:
Base-Base interactions energy: -821.094
where: short stacking energy: -311.232
Base-Backbone interact. energy: -1.397
local terms energy: -321.431083
where:
bonds (distance) C4'-P energy: -54.784
bonds (distance) P-C4' energy: -64.703
flat angles C4'-P-C4' energy: -69.552
flat angles P-C4'-P energy: -48.570
tors. eta vs tors. theta energy: -83.822
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 234
Temperature: 0.861111
Total energy: -1111.867507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.867507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.587826 (E_RNA)
where:
Base-Base interactions energy: -796.072
where: short stacking energy: -304.715
Base-Backbone interact. energy: 1.009
local terms energy: -317.524625
where:
bonds (distance) C4'-P energy: -58.569
bonds (distance) P-C4' energy: -64.081
flat angles C4'-P-C4' energy: -66.329
flat angles P-C4'-P energy: -48.158
tors. eta vs tors. theta energy: -80.388
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: 3, replica: 2
=====================================
Write number: 234
Temperature: 0.922222
Total energy: -1088.446413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.446413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.117451 (E_RNA)
where:
Base-Base interactions energy: -768.381
where: short stacking energy: -291.353
Base-Backbone interact. energy: -1.493
local terms energy: -319.244043
where:
bonds (distance) C4'-P energy: -64.375
bonds (distance) P-C4' energy: -65.407
flat angles C4'-P-C4' energy: -71.893
flat angles P-C4'-P energy: -35.223
tors. eta vs tors. theta energy: -82.346
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 234
Temperature: 0.983333
Total energy: -1056.216641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.216641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.093567 (E_RNA)
where:
Base-Base interactions energy: -767.424
where: short stacking energy: -298.270
Base-Backbone interact. energy: -1.020
local terms energy: -289.649743
where:
bonds (distance) C4'-P energy: -42.814
bonds (distance) P-C4' energy: -56.239
flat angles C4'-P-C4' energy: -67.477
flat angles P-C4'-P energy: -44.420
tors. eta vs tors. theta energy: -78.700
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 234
Temperature: 1.044444
Total energy: -1012.534389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.534389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.061488 (E_RNA)
where:
Base-Base interactions energy: -742.619
where: short stacking energy: -291.226
Base-Backbone interact. energy: -0.910
local terms energy: -278.532732
where:
bonds (distance) C4'-P energy: -53.944
bonds (distance) P-C4' energy: -53.473
flat angles C4'-P-C4' energy: -59.786
flat angles P-C4'-P energy: -36.287
tors. eta vs tors. theta energy: -75.042
Dist. restrs. and SS energy: 9.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 234
Temperature: 1.105556
Total energy: -996.773318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.773318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.369499 (E_RNA)
where:
Base-Base interactions energy: -728.571
where: short stacking energy: -270.927
Base-Backbone interact. energy: -1.828
local terms energy: -266.970437
where:
bonds (distance) C4'-P energy: -46.496
bonds (distance) P-C4' energy: -49.981
flat angles C4'-P-C4' energy: -61.849
flat angles P-C4'-P energy: -38.035
tors. eta vs tors. theta energy: -70.609
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: 7, replica: 7
=====================================
Write number: 234
Temperature: 1.166667
Total energy: -939.320988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.320988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.057473 (E_RNA)
where:
Base-Base interactions energy: -661.782
where: short stacking energy: -256.790
Base-Backbone interact. energy: -0.401
local terms energy: -279.874607
where:
bonds (distance) C4'-P energy: -53.799
bonds (distance) P-C4' energy: -41.514
flat angles C4'-P-C4' energy: -62.937
flat angles P-C4'-P energy: -49.334
tors. eta vs tors. theta energy: -72.291
Dist. restrs. and SS energy: 2.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 234
Temperature: 1.227778
Total energy: -945.067885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.067885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.965445 (E_RNA)
where:
Base-Base interactions energy: -686.756
where: short stacking energy: -260.031
Base-Backbone interact. energy: 1.715
local terms energy: -266.924636
where:
bonds (distance) C4'-P energy: -58.834
bonds (distance) P-C4' energy: -53.639
flat angles C4'-P-C4' energy: -55.018
flat angles P-C4'-P energy: -27.169
tors. eta vs tors. theta energy: -72.265
Dist. restrs. and SS energy: 6.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 234
Temperature: 1.288889
Total energy: -851.620041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.620041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.099291 (E_RNA)
where:
Base-Base interactions energy: -631.667
where: short stacking energy: -240.652
Base-Backbone interact. energy: 2.239
local terms energy: -234.671067
where:
bonds (distance) C4'-P energy: -43.367
bonds (distance) P-C4' energy: -41.384
flat angles C4'-P-C4' energy: -47.381
flat angles P-C4'-P energy: -35.715
tors. eta vs tors. theta energy: -66.824
Dist. restrs. and SS energy: 12.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -852.493593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.493593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.718168 (E_RNA)
where:
Base-Base interactions energy: -624.970
where: short stacking energy: -233.552
Base-Backbone interact. energy: 12.944
local terms energy: -241.691950
where:
bonds (distance) C4'-P energy: -33.720
bonds (distance) P-C4' energy: -57.556
flat angles C4'-P-C4' energy: -52.050
flat angles P-C4'-P energy: -34.793
tors. eta vs tors. theta energy: -63.573
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: 235
Temperature: 0.800000
Total energy: -1142.862385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.862385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.231621 (E_RNA)
where:
Base-Base interactions energy: -828.182
where: short stacking energy: -315.764
Base-Backbone interact. energy: 0.945
local terms energy: -315.994947
where:
bonds (distance) C4'-P energy: -59.077
bonds (distance) P-C4' energy: -65.810
flat angles C4'-P-C4' energy: -64.869
flat angles P-C4'-P energy: -41.538
tors. eta vs tors. theta energy: -84.700
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: 5
=====================================
Write number: 235
Temperature: 0.861111
Total energy: -1120.101632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.101632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.452989 (E_RNA)
where:
Base-Base interactions energy: -806.420
where: short stacking energy: -301.066
Base-Backbone interact. energy: -1.054
local terms energy: -312.979783
where:
bonds (distance) C4'-P energy: -66.945
bonds (distance) P-C4' energy: -55.044
flat angles C4'-P-C4' energy: -67.589
flat angles P-C4'-P energy: -38.264
tors. eta vs tors. theta energy: -85.138
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 235
Temperature: 0.922222
Total energy: -1082.650579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.650579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.056994 (E_RNA)
where:
Base-Base interactions energy: -780.199
where: short stacking energy: -297.546
Base-Backbone interact. energy: 0.036
local terms energy: -302.893376
where:
bonds (distance) C4'-P energy: -55.979
bonds (distance) P-C4' energy: -66.250
flat angles C4'-P-C4' energy: -61.390
flat angles P-C4'-P energy: -40.080
tors. eta vs tors. theta energy: -79.195
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 235
Temperature: 0.983333
Total energy: -1042.248208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.248208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.390370 (E_RNA)
where:
Base-Base interactions energy: -757.078
where: short stacking energy: -281.611
Base-Backbone interact. energy: -2.346
local terms energy: -286.966361
where:
bonds (distance) C4'-P energy: -62.001
bonds (distance) P-C4' energy: -62.823
flat angles C4'-P-C4' energy: -54.920
flat angles P-C4'-P energy: -35.339
tors. eta vs tors. theta energy: -71.884
Dist. restrs. and SS energy: 4.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 235
Temperature: 1.044444
Total energy: -1017.948811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.948811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.908216 (E_RNA)
where:
Base-Base interactions energy: -736.054
where: short stacking energy: -284.474
Base-Backbone interact. energy: -2.440
local terms energy: -280.414560
where:
bonds (distance) C4'-P energy: -55.315
bonds (distance) P-C4' energy: -47.756
flat angles C4'-P-C4' energy: -57.074
flat angles P-C4'-P energy: -41.501
tors. eta vs tors. theta energy: -78.768
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 235
Temperature: 1.105556
Total energy: -998.638492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.638492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.009308 (E_RNA)
where:
Base-Base interactions energy: -726.142
where: short stacking energy: -278.225
Base-Backbone interact. energy: 2.273
local terms energy: -276.140407
where:
bonds (distance) C4'-P energy: -37.624
bonds (distance) P-C4' energy: -58.033
flat angles C4'-P-C4' energy: -57.660
flat angles P-C4'-P energy: -47.691
tors. eta vs tors. theta energy: -75.132
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: 7, replica: 7
=====================================
Write number: 235
Temperature: 1.166667
Total energy: -943.563641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.563641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.062441 (E_RNA)
where:
Base-Base interactions energy: -669.371
where: short stacking energy: -265.693
Base-Backbone interact. energy: -0.300
local terms energy: -276.391508
where:
bonds (distance) C4'-P energy: -49.745
bonds (distance) P-C4' energy: -54.621
flat angles C4'-P-C4' energy: -60.340
flat angles P-C4'-P energy: -36.996
tors. eta vs tors. theta energy: -74.690
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 235
Temperature: 1.227778
Total energy: -927.475289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.475289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.701685 (E_RNA)
where:
Base-Base interactions energy: -677.959
where: short stacking energy: -254.307
Base-Backbone interact. energy: 0.891
local terms energy: -257.633051
where:
bonds (distance) C4'-P energy: -45.657
bonds (distance) P-C4' energy: -47.531
flat angles C4'-P-C4' energy: -53.048
flat angles P-C4'-P energy: -36.896
tors. eta vs tors. theta energy: -74.500
Dist. restrs. and SS energy: 7.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 235
Temperature: 1.288889
Total energy: -863.149428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.149428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.438651 (E_RNA)
where:
Base-Base interactions energy: -609.749
where: short stacking energy: -233.569
Base-Backbone interact. energy: 3.919
local terms energy: -266.609138
where:
bonds (distance) C4'-P energy: -47.592
bonds (distance) P-C4' energy: -49.373
flat angles C4'-P-C4' energy: -56.168
flat angles P-C4'-P energy: -47.179
tors. eta vs tors. theta energy: -66.296
Dist. restrs. and SS energy: 9.289 (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: 10
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -824.703331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.703331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.353241 (E_RNA)
where:
Base-Base interactions energy: -603.327
where: short stacking energy: -242.712
Base-Backbone interact. energy: 0.730
local terms energy: -232.756677
where:
bonds (distance) C4'-P energy: -42.791
bonds (distance) P-C4' energy: -45.968
flat angles C4'-P-C4' energy: -51.941
flat angles P-C4'-P energy: -32.586
tors. eta vs tors. theta energy: -59.470
Dist. restrs. and SS energy: 10.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 236
Temperature: 0.800000
Total energy: -1134.414724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.414724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.125969 (E_RNA)
where:
Base-Base interactions energy: -824.415
where: short stacking energy: -316.048
Base-Backbone interact. energy: -1.587
local terms energy: -309.123965
where:
bonds (distance) C4'-P energy: -59.372
bonds (distance) P-C4' energy: -56.971
flat angles C4'-P-C4' energy: -65.388
flat angles P-C4'-P energy: -39.214
tors. eta vs tors. theta energy: -88.178
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: 2, replica: 5
=====================================
Write number: 236
Temperature: 0.861111
Total energy: -1126.580725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.580725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.820148 (E_RNA)
where:
Base-Base interactions energy: -804.202
where: short stacking energy: -308.342
Base-Backbone interact. energy: -1.057
local terms energy: -321.560772
where:
bonds (distance) C4'-P energy: -65.157
bonds (distance) P-C4' energy: -65.523
flat angles C4'-P-C4' energy: -66.016
flat angles P-C4'-P energy: -41.651
tors. eta vs tors. theta energy: -83.214
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 236
Temperature: 0.922222
Total energy: -1085.984874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.984874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.145562 (E_RNA)
where:
Base-Base interactions energy: -786.858
where: short stacking energy: -294.199
Base-Backbone interact. energy: 1.020
local terms energy: -304.307287
where:
bonds (distance) C4'-P energy: -57.081
bonds (distance) P-C4' energy: -64.580
flat angles C4'-P-C4' energy: -63.132
flat angles P-C4'-P energy: -40.910
tors. eta vs tors. theta energy: -78.604
Dist. restrs. and SS energy: 4.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 236
Temperature: 0.983333
Total energy: -1063.932938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.932938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.329094 (E_RNA)
where:
Base-Base interactions energy: -772.749
where: short stacking energy: -298.612
Base-Backbone interact. energy: 11.577
local terms energy: -303.157175
where:
bonds (distance) C4'-P energy: -49.769
bonds (distance) P-C4' energy: -60.356
flat angles C4'-P-C4' energy: -68.167
flat angles P-C4'-P energy: -38.039
tors. eta vs tors. theta energy: -86.826
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 236
Temperature: 1.044444
Total energy: -1053.350930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.350930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.079542 (E_RNA)
where:
Base-Base interactions energy: -756.066
where: short stacking energy: -289.554
Base-Backbone interact. energy: -1.247
local terms energy: -296.766498
where:
bonds (distance) C4'-P energy: -52.560
bonds (distance) P-C4' energy: -58.546
flat angles C4'-P-C4' energy: -62.452
flat angles P-C4'-P energy: -41.640
tors. eta vs tors. theta energy: -81.569
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 236
Temperature: 1.105556
Total energy: -998.778168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.778168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.216068 (E_RNA)
where:
Base-Base interactions energy: -730.169
where: short stacking energy: -285.802
Base-Backbone interact. energy: -0.637
local terms energy: -270.409796
where:
bonds (distance) C4'-P energy: -50.430
bonds (distance) P-C4' energy: -49.022
flat angles C4'-P-C4' energy: -60.139
flat angles P-C4'-P energy: -33.770
tors. eta vs tors. theta energy: -77.049
Dist. restrs. and SS energy: 2.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 236
Temperature: 1.166667
Total energy: -955.719843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.719843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.610620 (E_RNA)
where:
Base-Base interactions energy: -680.864
where: short stacking energy: -243.480
Base-Backbone interact. energy: 0.098
local terms energy: -275.844085
where:
bonds (distance) C4'-P energy: -58.837
bonds (distance) P-C4' energy: -53.382
flat angles C4'-P-C4' energy: -56.952
flat angles P-C4'-P energy: -40.574
tors. eta vs tors. theta energy: -66.099
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 236
Temperature: 1.227778
Total energy: -942.247962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.247962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.076111 (E_RNA)
where:
Base-Base interactions energy: -675.839
where: short stacking energy: -267.646
Base-Backbone interact. energy: 0.046
local terms energy: -273.283072
where:
bonds (distance) C4'-P energy: -43.863
bonds (distance) P-C4' energy: -49.237
flat angles C4'-P-C4' energy: -62.343
flat angles P-C4'-P energy: -40.750
tors. eta vs tors. theta energy: -77.090
Dist. restrs. and SS energy: 6.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 236
Temperature: 1.288889
Total energy: -853.837585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.837585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.794589 (E_RNA)
where:
Base-Base interactions energy: -612.527
where: short stacking energy: -242.182
Base-Backbone interact. energy: 1.840
local terms energy: -263.107551
where:
bonds (distance) C4'-P energy: -55.180
bonds (distance) P-C4' energy: -36.142
flat angles C4'-P-C4' energy: -61.576
flat angles P-C4'-P energy: -42.997
tors. eta vs tors. theta energy: -67.211
Dist. restrs. and SS energy: 19.957 (S_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: 236
Temperature: 1.350000
Total energy: -822.982333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.982333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.814347 (E_RNA)
where:
Base-Base interactions energy: -598.741
where: short stacking energy: -229.928
Base-Backbone interact. energy: 0.822
local terms energy: -227.894861
where:
bonds (distance) C4'-P energy: -39.692
bonds (distance) P-C4' energy: -40.687
flat angles C4'-P-C4' energy: -49.107
flat angles P-C4'-P energy: -42.130
tors. eta vs tors. theta energy: -56.278
Dist. restrs. and SS energy: 2.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 237
Temperature: 0.800000
Total energy: -1133.711466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.711466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.193714 (E_RNA)
where:
Base-Base interactions energy: -816.434
where: short stacking energy: -307.402
Base-Backbone interact. energy: -1.206
local terms energy: -316.553727
where:
bonds (distance) C4'-P energy: -54.598
bonds (distance) P-C4' energy: -62.983
flat angles C4'-P-C4' energy: -65.510
flat angles P-C4'-P energy: -51.092
tors. eta vs tors. theta energy: -82.371
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 237
Temperature: 0.861111
Total energy: -1148.689744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.689744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.997337 (E_RNA)
where:
Base-Base interactions energy: -833.043
where: short stacking energy: -324.590
Base-Backbone interact. energy: -0.804
local terms energy: -315.150659
where:
bonds (distance) C4'-P energy: -50.039
bonds (distance) P-C4' energy: -64.443
flat angles C4'-P-C4' energy: -68.356
flat angles P-C4'-P energy: -44.750
tors. eta vs tors. theta energy: -87.563
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 237
Temperature: 0.922222
Total energy: -1086.160294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.160294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.757902 (E_RNA)
where:
Base-Base interactions energy: -776.653
where: short stacking energy: -293.238
Base-Backbone interact. energy: -0.194
local terms energy: -311.910911
where:
bonds (distance) C4'-P energy: -64.549
bonds (distance) P-C4' energy: -64.333
flat angles C4'-P-C4' energy: -63.774
flat angles P-C4'-P energy: -46.937
tors. eta vs tors. theta energy: -72.318
Dist. restrs. and SS energy: 2.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 237
Temperature: 0.983333
Total energy: -1066.564423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.564423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.592350 (E_RNA)
where:
Base-Base interactions energy: -788.699
where: short stacking energy: -300.367
Base-Backbone interact. energy: -1.057
local terms energy: -277.836431
where:
bonds (distance) C4'-P energy: -51.938
bonds (distance) P-C4' energy: -51.395
flat angles C4'-P-C4' energy: -54.447
flat angles P-C4'-P energy: -39.380
tors. eta vs tors. theta energy: -80.676
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 237
Temperature: 1.044444
Total energy: -1054.169230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.169230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.616334 (E_RNA)
where:
Base-Base interactions energy: -764.178
where: short stacking energy: -279.463
Base-Backbone interact. energy: -1.213
local terms energy: -289.225493
where:
bonds (distance) C4'-P energy: -52.510
bonds (distance) P-C4' energy: -46.562
flat angles C4'-P-C4' energy: -68.779
flat angles P-C4'-P energy: -44.220
tors. eta vs tors. theta energy: -77.154
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 237
Temperature: 1.105556
Total energy: -996.698642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.698642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.582132 (E_RNA)
where:
Base-Base interactions energy: -720.691
where: short stacking energy: -276.616
Base-Backbone interact. energy: -0.463
local terms energy: -278.428038
where:
bonds (distance) C4'-P energy: -49.334
bonds (distance) P-C4' energy: -49.723
flat angles C4'-P-C4' energy: -57.330
flat angles P-C4'-P energy: -37.297
tors. eta vs tors. theta energy: -84.743
Dist. restrs. and SS energy: 2.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 237
Temperature: 1.166667
Total energy: -972.781199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.781199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.699562 (E_RNA)
where:
Base-Base interactions energy: -693.179
where: short stacking energy: -264.980
Base-Backbone interact. energy: -4.104
local terms energy: -280.417079
where:
bonds (distance) C4'-P energy: -56.137
bonds (distance) P-C4' energy: -56.853
flat angles C4'-P-C4' energy: -63.981
flat angles P-C4'-P energy: -37.167
tors. eta vs tors. theta energy: -66.280
Dist. restrs. and SS energy: 4.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 237
Temperature: 1.227778
Total energy: -912.469758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.469758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.350870 (E_RNA)
where:
Base-Base interactions energy: -647.539
where: short stacking energy: -244.112
Base-Backbone interact. energy: -2.107
local terms energy: -264.704459
where:
bonds (distance) C4'-P energy: -55.563
bonds (distance) P-C4' energy: -57.034
flat angles C4'-P-C4' energy: -55.780
flat angles P-C4'-P energy: -27.625
tors. eta vs tors. theta energy: -68.703
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: 9, replica: 10
=====================================
Write number: 237
Temperature: 1.288889
Total energy: -880.225351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.225351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.526043 (E_RNA)
where:
Base-Base interactions energy: -641.673
where: short stacking energy: -257.183
Base-Backbone interact. energy: -0.364
local terms energy: -241.489110
where:
bonds (distance) C4'-P energy: -48.364
bonds (distance) P-C4' energy: -45.947
flat angles C4'-P-C4' energy: -57.756
flat angles P-C4'-P energy: -32.431
tors. eta vs tors. theta energy: -56.991
Dist. restrs. and SS energy: 3.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -828.014552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.014552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.134891 (E_RNA)
where:
Base-Base interactions energy: -598.581
where: short stacking energy: -223.701
Base-Backbone interact. energy: -0.575
local terms energy: -234.979634
where:
bonds (distance) C4'-P energy: -44.053
bonds (distance) P-C4' energy: -52.459
flat angles C4'-P-C4' energy: -52.992
flat angles P-C4'-P energy: -28.970
tors. eta vs tors. theta energy: -56.507
Dist. restrs. and SS energy: 6.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 238
Temperature: 0.800000
Total energy: -1153.393945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.393945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.861824 (E_RNA)
where:
Base-Base interactions energy: -840.152
where: short stacking energy: -321.623
Base-Backbone interact. energy: -0.803
local terms energy: -312.906560
where:
bonds (distance) C4'-P energy: -57.918
bonds (distance) P-C4' energy: -58.737
flat angles C4'-P-C4' energy: -72.260
flat angles P-C4'-P energy: -37.989
tors. eta vs tors. theta energy: -86.002
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 238
Temperature: 0.861111
Total energy: -1124.832511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.832511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.437449 (E_RNA)
where:
Base-Base interactions energy: -814.543
where: short stacking energy: -302.925
Base-Backbone interact. energy: -0.786
local terms energy: -310.109166
where:
bonds (distance) C4'-P energy: -64.686
bonds (distance) P-C4' energy: -60.076
flat angles C4'-P-C4' energy: -61.837
flat angles P-C4'-P energy: -42.775
tors. eta vs tors. theta energy: -80.734
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: 3, replica: 1
=====================================
Write number: 238
Temperature: 0.922222
Total energy: -1090.602588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.602588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.114080 (E_RNA)
where:
Base-Base interactions energy: -796.371
where: short stacking energy: -303.159
Base-Backbone interact. energy: -1.590
local terms energy: -296.152839
where:
bonds (distance) C4'-P energy: -55.672
bonds (distance) P-C4' energy: -53.261
flat angles C4'-P-C4' energy: -68.794
flat angles P-C4'-P energy: -42.174
tors. eta vs tors. theta energy: -76.252
Dist. restrs. and SS energy: 3.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 238
Temperature: 0.983333
Total energy: -1049.335004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.335004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.991992 (E_RNA)
where:
Base-Base interactions energy: -753.028
where: short stacking energy: -302.050
Base-Backbone interact. energy: 0.424
local terms energy: -297.387719
where:
bonds (distance) C4'-P energy: -63.685
bonds (distance) P-C4' energy: -51.759
flat angles C4'-P-C4' energy: -60.252
flat angles P-C4'-P energy: -44.077
tors. eta vs tors. theta energy: -77.615
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: 238
Temperature: 1.044444
Total energy: -1030.597665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.597665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.659537 (E_RNA)
where:
Base-Base interactions energy: -727.115
where: short stacking energy: -283.333
Base-Backbone interact. energy: -2.075
local terms energy: -304.469531
where:
bonds (distance) C4'-P energy: -58.204
bonds (distance) P-C4' energy: -52.573
flat angles C4'-P-C4' energy: -64.306
flat angles P-C4'-P energy: -48.324
tors. eta vs tors. theta energy: -81.063
Dist. restrs. and SS energy: 3.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 238
Temperature: 1.105556
Total energy: -1008.095242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.095242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.777426 (E_RNA)
where:
Base-Base interactions energy: -739.821
where: short stacking energy: -280.122
Base-Backbone interact. energy: -0.804
local terms energy: -268.152064
where:
bonds (distance) C4'-P energy: -50.413
bonds (distance) P-C4' energy: -49.535
flat angles C4'-P-C4' energy: -68.016
flat angles P-C4'-P energy: -28.356
tors. eta vs tors. theta energy: -71.832
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 238
Temperature: 1.166667
Total energy: -947.672025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.672025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.927403 (E_RNA)
where:
Base-Base interactions energy: -684.951
where: short stacking energy: -275.520
Base-Backbone interact. energy: -0.388
local terms energy: -265.588369
where:
bonds (distance) C4'-P energy: -52.314
bonds (distance) P-C4' energy: -48.791
flat angles C4'-P-C4' energy: -61.401
flat angles P-C4'-P energy: -32.392
tors. eta vs tors. theta energy: -70.690
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: 8, replica: 7
=====================================
Write number: 238
Temperature: 1.227778
Total energy: -937.626025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.626025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.146067 (E_RNA)
where:
Base-Base interactions energy: -696.715
where: short stacking energy: -264.438
Base-Backbone interact. energy: 0.682
local terms energy: -247.112891
where:
bonds (distance) C4'-P energy: -50.994
bonds (distance) P-C4' energy: -41.874
flat angles C4'-P-C4' energy: -53.764
flat angles P-C4'-P energy: -32.757
tors. eta vs tors. theta energy: -67.724
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: 9, replica: 10
=====================================
Write number: 238
Temperature: 1.288889
Total energy: -899.616475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.616475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.779608 (E_RNA)
where:
Base-Base interactions energy: -656.962
where: short stacking energy: -249.750
Base-Backbone interact. energy: 2.208
local terms energy: -246.025441
where:
bonds (distance) C4'-P energy: -44.504
bonds (distance) P-C4' energy: -54.453
flat angles C4'-P-C4' energy: -57.601
flat angles P-C4'-P energy: -30.195
tors. eta vs tors. theta energy: -59.273
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: 10, replica: 8
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -834.235899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.235899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.180155 (E_RNA)
where:
Base-Base interactions energy: -604.656
where: short stacking energy: -232.848
Base-Backbone interact. energy: -0.040
local terms energy: -235.483408
where:
bonds (distance) C4'-P energy: -48.192
bonds (distance) P-C4' energy: -46.175
flat angles C4'-P-C4' energy: -45.958
flat angles P-C4'-P energy: -28.049
tors. eta vs tors. theta energy: -67.111
Dist. restrs. and SS energy: 5.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 239
Temperature: 0.800000
Total energy: -1157.376780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.376780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.534460 (E_RNA)
where:
Base-Base interactions energy: -828.456
where: short stacking energy: -318.781
Base-Backbone interact. energy: -0.949
local terms energy: -329.128879
where:
bonds (distance) C4'-P energy: -63.358
bonds (distance) P-C4' energy: -62.561
flat angles C4'-P-C4' energy: -73.031
flat angles P-C4'-P energy: -46.574
tors. eta vs tors. theta energy: -83.605
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: 2, replica: 4
=====================================
Write number: 239
Temperature: 0.861111
Total energy: -1117.878464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.878464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.072729 (E_RNA)
where:
Base-Base interactions energy: -805.235
where: short stacking energy: -313.348
Base-Backbone interact. energy: 1.283
local terms energy: -315.120940
where:
bonds (distance) C4'-P energy: -55.011
bonds (distance) P-C4' energy: -58.060
flat angles C4'-P-C4' energy: -70.156
flat angles P-C4'-P energy: -46.401
tors. eta vs tors. theta energy: -85.493
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: 3, replica: 1
=====================================
Write number: 239
Temperature: 0.922222
Total energy: -1087.321605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.321605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.921095 (E_RNA)
where:
Base-Base interactions energy: -798.510
where: short stacking energy: -302.039
Base-Backbone interact. energy: -1.589
local terms energy: -291.821516
where:
bonds (distance) C4'-P energy: -53.652
bonds (distance) P-C4' energy: -61.308
flat angles C4'-P-C4' energy: -65.005
flat angles P-C4'-P energy: -40.112
tors. eta vs tors. theta energy: -71.744
Dist. restrs. and SS energy: 4.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 239
Temperature: 0.983333
Total energy: -1038.161114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.161114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.765988 (E_RNA)
where:
Base-Base interactions energy: -745.525
where: short stacking energy: -284.879
Base-Backbone interact. energy: 1.598
local terms energy: -295.839051
where:
bonds (distance) C4'-P energy: -55.573
bonds (distance) P-C4' energy: -51.971
flat angles C4'-P-C4' energy: -64.456
flat angles P-C4'-P energy: -43.521
tors. eta vs tors. theta energy: -80.319
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 239
Temperature: 1.044444
Total energy: -1015.762776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.762776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.558529 (E_RNA)
where:
Base-Base interactions energy: -717.826
where: short stacking energy: -279.395
Base-Backbone interact. energy: -1.144
local terms energy: -297.588138
where:
bonds (distance) C4'-P energy: -55.080
bonds (distance) P-C4' energy: -55.319
flat angles C4'-P-C4' energy: -65.560
flat angles P-C4'-P energy: -43.431
tors. eta vs tors. theta energy: -78.198
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: 6, replica: 9
=====================================
Write number: 239
Temperature: 1.105556
Total energy: -1004.713377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.713377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.444369 (E_RNA)
where:
Base-Base interactions energy: -713.877
where: short stacking energy: -268.493
Base-Backbone interact. energy: -3.010
local terms energy: -288.557474
where:
bonds (distance) C4'-P energy: -54.764
bonds (distance) P-C4' energy: -60.867
flat angles C4'-P-C4' energy: -55.525
flat angles P-C4'-P energy: -40.789
tors. eta vs tors. theta energy: -76.613
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: 7, replica: 6
=====================================
Write number: 239
Temperature: 1.166667
Total energy: -954.567230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.567230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.760225 (E_RNA)
where:
Base-Base interactions energy: -696.955
where: short stacking energy: -277.192
Base-Backbone interact. energy: 5.383
local terms energy: -265.187978
where:
bonds (distance) C4'-P energy: -47.037
bonds (distance) P-C4' energy: -50.703
flat angles C4'-P-C4' energy: -56.552
flat angles P-C4'-P energy: -36.751
tors. eta vs tors. theta energy: -74.146
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 239
Temperature: 1.227778
Total energy: -934.129233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.129233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.317896 (E_RNA)
where:
Base-Base interactions energy: -689.036
where: short stacking energy: -256.924
Base-Backbone interact. energy: 0.929
local terms energy: -250.211039
where:
bonds (distance) C4'-P energy: -53.631
bonds (distance) P-C4' energy: -48.302
flat angles C4'-P-C4' energy: -51.842
flat angles P-C4'-P energy: -27.963
tors. eta vs tors. theta energy: -68.473
Dist. restrs. and SS energy: 4.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 239
Temperature: 1.288889
Total energy: -920.995867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.995867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.835726 (E_RNA)
where:
Base-Base interactions energy: -666.315
where: short stacking energy: -253.338
Base-Backbone interact. energy: -1.285
local terms energy: -255.236099
where:
bonds (distance) C4'-P energy: -56.087
bonds (distance) P-C4' energy: -42.667
flat angles C4'-P-C4' energy: -57.935
flat angles P-C4'-P energy: -34.290
tors. eta vs tors. theta energy: -64.257
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: 10, replica: 8
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -832.692354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.692354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.423176 (E_RNA)
where:
Base-Base interactions energy: -619.181
where: short stacking energy: -231.575
Base-Backbone interact. energy: 5.602
local terms energy: -227.844136
where:
bonds (distance) C4'-P energy: -46.032
bonds (distance) P-C4' energy: -47.243
flat angles C4'-P-C4' energy: -51.808
flat angles P-C4'-P energy: -21.831
tors. eta vs tors. theta energy: -60.930
Dist. restrs. and SS energy: 8.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 240
Temperature: 0.800000
Total energy: -1160.516171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.516171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.985322 (E_RNA)
where:
Base-Base interactions energy: -821.791
where: short stacking energy: -310.910
Base-Backbone interact. energy: -1.570
local terms energy: -337.624339
where:
bonds (distance) C4'-P energy: -69.642
bonds (distance) P-C4' energy: -69.086
flat angles C4'-P-C4' energy: -69.558
flat angles P-C4'-P energy: -36.718
tors. eta vs tors. theta energy: -92.621
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 240
Temperature: 0.861111
Total energy: -1126.594358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.594358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.320006 (E_RNA)
where:
Base-Base interactions energy: -798.553
where: short stacking energy: -301.884
Base-Backbone interact. energy: -1.711
local terms energy: -327.056788
where:
bonds (distance) C4'-P energy: -68.090
bonds (distance) P-C4' energy: -63.446
flat angles C4'-P-C4' energy: -65.769
flat angles P-C4'-P energy: -44.738
tors. eta vs tors. theta energy: -85.014
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 240
Temperature: 0.922222
Total energy: -1083.237436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.237436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.433345 (E_RNA)
where:
Base-Base interactions energy: -780.091
where: short stacking energy: -290.694
Base-Backbone interact. energy: -2.409
local terms energy: -302.932841
where:
bonds (distance) C4'-P energy: -57.792
bonds (distance) P-C4' energy: -62.932
flat angles C4'-P-C4' energy: -55.392
flat angles P-C4'-P energy: -40.123
tors. eta vs tors. theta energy: -86.693
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: 4, replica: 3
=====================================
Write number: 240
Temperature: 0.983333
Total energy: -1053.953327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.953327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.488713 (E_RNA)
where:
Base-Base interactions energy: -759.893
where: short stacking energy: -296.005
Base-Backbone interact. energy: 0.184
local terms energy: -297.779591
where:
bonds (distance) C4'-P energy: -48.790
bonds (distance) P-C4' energy: -62.825
flat angles C4'-P-C4' energy: -59.146
flat angles P-C4'-P energy: -45.506
tors. eta vs tors. theta energy: -81.514
Dist. restrs. and SS energy: 3.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 240
Temperature: 1.044444
Total energy: -1026.743762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.743762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.701211 (E_RNA)
where:
Base-Base interactions energy: -742.719
where: short stacking energy: -290.698
Base-Backbone interact. energy: 1.213
local terms energy: -286.195989
where:
bonds (distance) C4'-P energy: -53.300
bonds (distance) P-C4' energy: -50.075
flat angles C4'-P-C4' energy: -62.603
flat angles P-C4'-P energy: -36.785
tors. eta vs tors. theta energy: -83.433
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: 6, replica: 2
=====================================
Write number: 240
Temperature: 1.105556
Total energy: -992.410680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.410680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.839296 (E_RNA)
where:
Base-Base interactions energy: -706.656
where: short stacking energy: -283.951
Base-Backbone interact. energy: -1.160
local terms energy: -286.023399
where:
bonds (distance) C4'-P energy: -63.558
bonds (distance) P-C4' energy: -38.411
flat angles C4'-P-C4' energy: -67.341
flat angles P-C4'-P energy: -36.271
tors. eta vs tors. theta energy: -80.443
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 240
Temperature: 1.166667
Total energy: -956.368965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.368965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.344920 (E_RNA)
where:
Base-Base interactions energy: -693.830
where: short stacking energy: -273.162
Base-Backbone interact. energy: -1.362
local terms energy: -266.152916
where:
bonds (distance) C4'-P energy: -51.859
bonds (distance) P-C4' energy: -41.695
flat angles C4'-P-C4' energy: -57.542
flat angles P-C4'-P energy: -43.901
tors. eta vs tors. theta energy: -71.155
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: 8, replica: 6
=====================================
Write number: 240
Temperature: 1.227778
Total energy: -943.142052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.142052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.934080 (E_RNA)
where:
Base-Base interactions energy: -666.952
where: short stacking energy: -255.491
Base-Backbone interact. energy: -0.857
local terms energy: -280.125460
where:
bonds (distance) C4'-P energy: -40.717
bonds (distance) P-C4' energy: -55.052
flat angles C4'-P-C4' energy: -62.424
flat angles P-C4'-P energy: -50.051
tors. eta vs tors. theta energy: -71.882
Dist. restrs. and SS energy: 4.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 240
Temperature: 1.288889
Total energy: -923.987101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.987101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.751030 (E_RNA)
where:
Base-Base interactions energy: -676.814
where: short stacking energy: -261.403
Base-Backbone interact. energy: -2.052
local terms energy: -246.885006
where:
bonds (distance) C4'-P energy: -49.324
bonds (distance) P-C4' energy: -44.143
flat angles C4'-P-C4' energy: -44.507
flat angles P-C4'-P energy: -44.126
tors. eta vs tors. theta energy: -64.784
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: 8
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -832.831097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.831097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.391469 (E_RNA)
where:
Base-Base interactions energy: -619.685
where: short stacking energy: -237.503
Base-Backbone interact. energy: 0.580
local terms energy: -222.285817
where:
bonds (distance) C4'-P energy: -41.149
bonds (distance) P-C4' energy: -45.062
flat angles C4'-P-C4' energy: -48.746
flat angles P-C4'-P energy: -27.997
tors. eta vs tors. theta energy: -59.331
Dist. restrs. and SS energy: 8.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 241
Temperature: 0.800000
Total energy: -1168.200783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.200783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.564851 (E_RNA)
where:
Base-Base interactions energy: -850.721
where: short stacking energy: -322.216
Base-Backbone interact. energy: -0.230
local terms energy: -317.614462
where:
bonds (distance) C4'-P energy: -53.054
bonds (distance) P-C4' energy: -56.222
flat angles C4'-P-C4' energy: -70.462
flat angles P-C4'-P energy: -45.876
tors. eta vs tors. theta energy: -92.001
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: 2, replica: 4
=====================================
Write number: 241
Temperature: 0.861111
Total energy: -1122.239700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.239700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.656686 (E_RNA)
where:
Base-Base interactions energy: -798.365
where: short stacking energy: -308.670
Base-Backbone interact. energy: -0.965
local terms energy: -323.327199
where:
bonds (distance) C4'-P energy: -68.241
bonds (distance) P-C4' energy: -63.438
flat angles C4'-P-C4' energy: -65.800
flat angles P-C4'-P energy: -39.939
tors. eta vs tors. theta energy: -85.909
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: 1
=====================================
Write number: 241
Temperature: 0.922222
Total energy: -1083.518956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.518956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.820527 (E_RNA)
where:
Base-Base interactions energy: -788.687
where: short stacking energy: -312.674
Base-Backbone interact. energy: -0.684
local terms energy: -296.449654
where:
bonds (distance) C4'-P energy: -51.121
bonds (distance) P-C4' energy: -55.450
flat angles C4'-P-C4' energy: -64.763
flat angles P-C4'-P energy: -38.353
tors. eta vs tors. theta energy: -86.763
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: 4, replica: 9
=====================================
Write number: 241
Temperature: 0.983333
Total energy: -1043.580573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.580573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.123044 (E_RNA)
where:
Base-Base interactions energy: -743.917
where: short stacking energy: -282.311
Base-Backbone interact. energy: 0.043
local terms energy: -301.249335
where:
bonds (distance) C4'-P energy: -56.087
bonds (distance) P-C4' energy: -63.940
flat angles C4'-P-C4' energy: -62.407
flat angles P-C4'-P energy: -42.754
tors. eta vs tors. theta energy: -76.061
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 241
Temperature: 1.044444
Total energy: -1018.041053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.041053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.981870 (E_RNA)
where:
Base-Base interactions energy: -738.335
where: short stacking energy: -287.421
Base-Backbone interact. energy: -1.686
local terms energy: -280.960210
where:
bonds (distance) C4'-P energy: -52.511
bonds (distance) P-C4' energy: -53.241
flat angles C4'-P-C4' energy: -55.229
flat angles P-C4'-P energy: -38.461
tors. eta vs tors. theta energy: -81.518
Dist. restrs. and SS energy: 2.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 241
Temperature: 1.105556
Total energy: -963.773156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.773156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.660217 (E_RNA)
where:
Base-Base interactions energy: -705.888
where: short stacking energy: -261.120
Base-Backbone interact. energy: -1.927
local terms energy: -256.845250
where:
bonds (distance) C4'-P energy: -37.655
bonds (distance) P-C4' energy: -52.059
flat angles C4'-P-C4' energy: -53.718
flat angles P-C4'-P energy: -41.669
tors. eta vs tors. theta energy: -71.745
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: 7, replica: 2
=====================================
Write number: 241
Temperature: 1.166667
Total energy: -954.400045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.400045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.151677 (E_RNA)
where:
Base-Base interactions energy: -677.543
where: short stacking energy: -255.262
Base-Backbone interact. energy: -2.674
local terms energy: -275.934491
where:
bonds (distance) C4'-P energy: -55.669
bonds (distance) P-C4' energy: -57.053
flat angles C4'-P-C4' energy: -59.684
flat angles P-C4'-P energy: -31.291
tors. eta vs tors. theta energy: -72.238
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 241
Temperature: 1.227778
Total energy: -930.933595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.933595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.858585 (E_RNA)
where:
Base-Base interactions energy: -660.199
where: short stacking energy: -251.307
Base-Backbone interact. energy: -0.082
local terms energy: -279.578363
where:
bonds (distance) C4'-P energy: -57.213
bonds (distance) P-C4' energy: -41.788
flat angles C4'-P-C4' energy: -61.384
flat angles P-C4'-P energy: -44.853
tors. eta vs tors. theta energy: -74.341
Dist. restrs. and SS energy: 8.925 (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: 10
=====================================
Write number: 241
Temperature: 1.288889
Total energy: -891.709370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.709370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.113275 (E_RNA)
where:
Base-Base interactions energy: -671.108
where: short stacking energy: -256.460
Base-Backbone interact. energy: -0.286
local terms energy: -225.719414
where:
bonds (distance) C4'-P energy: -36.981
bonds (distance) P-C4' energy: -59.181
flat angles C4'-P-C4' energy: -52.590
flat angles P-C4'-P energy: -26.125
tors. eta vs tors. theta energy: -50.843
Dist. restrs. and SS energy: 5.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -813.457498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.457498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.005056 (E_RNA)
where:
Base-Base interactions energy: -594.633
where: short stacking energy: -231.891
Base-Backbone interact. energy: 5.526
local terms energy: -231.898315
where:
bonds (distance) C4'-P energy: -44.298
bonds (distance) P-C4' energy: -55.169
flat angles C4'-P-C4' energy: -37.606
flat angles P-C4'-P energy: -39.239
tors. eta vs tors. theta energy: -55.586
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: 5
=====================================
Write number: 242
Temperature: 0.800000
Total energy: -1162.593317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.593317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.251400 (E_RNA)
where:
Base-Base interactions energy: -847.752
where: short stacking energy: -312.618
Base-Backbone interact. energy: -1.061
local terms energy: -314.437559
where:
bonds (distance) C4'-P energy: -53.837
bonds (distance) P-C4' energy: -58.786
flat angles C4'-P-C4' energy: -71.918
flat angles P-C4'-P energy: -38.889
tors. eta vs tors. theta energy: -91.008
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 242
Temperature: 0.861111
Total energy: -1128.030842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.030842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.401686 (E_RNA)
where:
Base-Base interactions energy: -809.959
where: short stacking energy: -313.903
Base-Backbone interact. energy: 0.369
local terms energy: -318.812106
where:
bonds (distance) C4'-P energy: -63.419
bonds (distance) P-C4' energy: -55.625
flat angles C4'-P-C4' energy: -74.068
flat angles P-C4'-P energy: -37.028
tors. eta vs tors. theta energy: -88.671
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 242
Temperature: 0.922222
Total energy: -1083.772150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.772150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.300339 (E_RNA)
where:
Base-Base interactions energy: -782.913
where: short stacking energy: -282.303
Base-Backbone interact. energy: 5.568
local terms energy: -306.954947
where:
bonds (distance) C4'-P energy: -62.936
bonds (distance) P-C4' energy: -62.508
flat angles C4'-P-C4' energy: -60.756
flat angles P-C4'-P energy: -42.057
tors. eta vs tors. theta energy: -78.698
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 242
Temperature: 0.983333
Total energy: -1070.671092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.671092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.401504 (E_RNA)
where:
Base-Base interactions energy: -780.377
where: short stacking energy: -292.985
Base-Backbone interact. energy: -2.321
local terms energy: -289.702991
where:
bonds (distance) C4'-P energy: -53.371
bonds (distance) P-C4' energy: -58.596
flat angles C4'-P-C4' energy: -57.253
flat angles P-C4'-P energy: -44.038
tors. eta vs tors. theta energy: -76.445
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 242
Temperature: 1.044444
Total energy: -1013.242964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.242964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.367354 (E_RNA)
where:
Base-Base interactions energy: -726.491
where: short stacking energy: -289.547
Base-Backbone interact. energy: 0.641
local terms energy: -289.516842
where:
bonds (distance) C4'-P energy: -39.230
bonds (distance) P-C4' energy: -63.722
flat angles C4'-P-C4' energy: -52.171
flat angles P-C4'-P energy: -50.962
tors. eta vs tors. theta energy: -83.432
Dist. restrs. and SS energy: 2.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 242
Temperature: 1.105556
Total energy: -958.786790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.786790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.280111 (E_RNA)
where:
Base-Base interactions energy: -689.723
where: short stacking energy: -263.025
Base-Backbone interact. energy: -1.866
local terms energy: -273.690932
where:
bonds (distance) C4'-P energy: -55.605
bonds (distance) P-C4' energy: -56.935
flat angles C4'-P-C4' energy: -62.495
flat angles P-C4'-P energy: -34.164
tors. eta vs tors. theta energy: -64.491
Dist. restrs. and SS energy: 6.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 242
Temperature: 1.166667
Total energy: -947.560816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.560816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.047821 (E_RNA)
where:
Base-Base interactions energy: -681.716
where: short stacking energy: -264.593
Base-Backbone interact. energy: -0.991
local terms energy: -273.340249
where:
bonds (distance) C4'-P energy: -50.356
bonds (distance) P-C4' energy: -52.804
flat angles C4'-P-C4' energy: -60.372
flat angles P-C4'-P energy: -36.452
tors. eta vs tors. theta energy: -73.356
Dist. restrs. and SS energy: 8.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 242
Temperature: 1.227778
Total energy: -954.076200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.076200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.841530 (E_RNA)
where:
Base-Base interactions energy: -698.625
where: short stacking energy: -272.378
Base-Backbone interact. energy: 1.279
local terms energy: -261.495622
where:
bonds (distance) C4'-P energy: -34.202
bonds (distance) P-C4' energy: -46.898
flat angles C4'-P-C4' energy: -59.705
flat angles P-C4'-P energy: -36.340
tors. eta vs tors. theta energy: -84.351
Dist. restrs. and SS energy: 4.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 242
Temperature: 1.288889
Total energy: -901.345175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.345175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.268950 (E_RNA)
where:
Base-Base interactions energy: -618.407
where: short stacking energy: -242.222
Base-Backbone interact. energy: -3.009
local terms energy: -283.852902
where:
bonds (distance) C4'-P energy: -55.682
bonds (distance) P-C4' energy: -52.869
flat angles C4'-P-C4' energy: -67.827
flat angles P-C4'-P energy: -34.815
tors. eta vs tors. theta energy: -72.661
Dist. restrs. and SS energy: 3.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -827.674447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.674447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.232899 (E_RNA)
where:
Base-Base interactions energy: -608.428
where: short stacking energy: -231.989
Base-Backbone interact. energy: -2.075
local terms energy: -228.729891
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -44.892
flat angles C4'-P-C4' energy: -54.625
flat angles P-C4'-P energy: -39.652
tors. eta vs tors. theta energy: -60.051
Dist. restrs. and SS energy: 11.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 243
Temperature: 0.800000
Total energy: -1168.406684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.406684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.127099 (E_RNA)
where:
Base-Base interactions energy: -836.839
where: short stacking energy: -320.598
Base-Backbone interact. energy: -1.619
local terms energy: -330.668901
where:
bonds (distance) C4'-P energy: -65.778
bonds (distance) P-C4' energy: -59.845
flat angles C4'-P-C4' energy: -68.508
flat angles P-C4'-P energy: -44.775
tors. eta vs tors. theta energy: -91.762
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 243
Temperature: 0.861111
Total energy: -1116.969128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.969128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.262393 (E_RNA)
where:
Base-Base interactions energy: -812.458
where: short stacking energy: -316.036
Base-Backbone interact. energy: 0.182
local terms energy: -304.986351
where:
bonds (distance) C4'-P energy: -52.196
bonds (distance) P-C4' energy: -64.234
flat angles C4'-P-C4' energy: -67.276
flat angles P-C4'-P energy: -33.123
tors. eta vs tors. theta energy: -88.158
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 243
Temperature: 0.922222
Total energy: -1096.955067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.955067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.663149 (E_RNA)
where:
Base-Base interactions energy: -779.499
where: short stacking energy: -294.381
Base-Backbone interact. energy: -0.109
local terms energy: -318.055121
where:
bonds (distance) C4'-P energy: -51.922
bonds (distance) P-C4' energy: -62.681
flat angles C4'-P-C4' energy: -67.666
flat angles P-C4'-P energy: -51.683
tors. eta vs tors. theta energy: -84.102
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: 1
=====================================
Write number: 243
Temperature: 0.983333
Total energy: -1053.664696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.664696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.356293 (E_RNA)
where:
Base-Base interactions energy: -751.893
where: short stacking energy: -281.508
Base-Backbone interact. energy: -0.173
local terms energy: -302.289442
where:
bonds (distance) C4'-P energy: -55.204
bonds (distance) P-C4' energy: -58.392
flat angles C4'-P-C4' energy: -64.772
flat angles P-C4'-P energy: -43.186
tors. eta vs tors. theta energy: -80.735
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 243
Temperature: 1.044444
Total energy: -1020.210327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.210327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.264840 (E_RNA)
where:
Base-Base interactions energy: -726.805
where: short stacking energy: -275.896
Base-Backbone interact. energy: -2.143
local terms energy: -295.316422
where:
bonds (distance) C4'-P energy: -59.412
bonds (distance) P-C4' energy: -57.225
flat angles C4'-P-C4' energy: -59.783
flat angles P-C4'-P energy: -49.711
tors. eta vs tors. theta energy: -69.186
Dist. restrs. and SS energy: 4.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 243
Temperature: 1.105556
Total energy: -983.017085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.017085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.719138 (E_RNA)
where:
Base-Base interactions energy: -693.911
where: short stacking energy: -277.329
Base-Backbone interact. energy: -2.773
local terms energy: -289.034202
where:
bonds (distance) C4'-P energy: -58.543
bonds (distance) P-C4' energy: -57.500
flat angles C4'-P-C4' energy: -66.761
flat angles P-C4'-P energy: -33.128
tors. eta vs tors. theta energy: -73.102
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: 7, replica: 6
=====================================
Write number: 243
Temperature: 1.166667
Total energy: -937.937673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.937673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.912230 (E_RNA)
where:
Base-Base interactions energy: -677.764
where: short stacking energy: -254.367
Base-Backbone interact. energy: -1.501
local terms energy: -268.647985
where:
bonds (distance) C4'-P energy: -42.711
bonds (distance) P-C4' energy: -51.714
flat angles C4'-P-C4' energy: -66.088
flat angles P-C4'-P energy: -39.117
tors. eta vs tors. theta energy: -69.017
Dist. restrs. and SS energy: 9.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 243
Temperature: 1.227778
Total energy: -963.783614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.783614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.193615 (E_RNA)
where:
Base-Base interactions energy: -698.757
where: short stacking energy: -270.007
Base-Backbone interact. energy: 1.703
local terms energy: -271.139228
where:
bonds (distance) C4'-P energy: -51.746
bonds (distance) P-C4' energy: -45.960
flat angles C4'-P-C4' energy: -58.335
flat angles P-C4'-P energy: -39.942
tors. eta vs tors. theta energy: -75.155
Dist. restrs. and SS energy: 4.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 243
Temperature: 1.288889
Total energy: -931.358202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.358202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.717212 (E_RNA)
where:
Base-Base interactions energy: -672.373
where: short stacking energy: -243.618
Base-Backbone interact. energy: -0.906
local terms energy: -260.437790
where:
bonds (distance) C4'-P energy: -45.810
bonds (distance) P-C4' energy: -48.674
flat angles C4'-P-C4' energy: -61.197
flat angles P-C4'-P energy: -42.162
tors. eta vs tors. theta energy: -62.594
Dist. restrs. and SS energy: 2.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -841.096040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.096040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.393988 (E_RNA)
where:
Base-Base interactions energy: -593.448
where: short stacking energy: -225.324
Base-Backbone interact. energy: 0.680
local terms energy: -253.626720
where:
bonds (distance) C4'-P energy: -54.483
bonds (distance) P-C4' energy: -44.356
flat angles C4'-P-C4' energy: -53.112
flat angles P-C4'-P energy: -42.746
tors. eta vs tors. theta energy: -58.930
Dist. restrs. and SS energy: 5.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 244
Temperature: 0.800000
Total energy: -1147.798200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.798200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.171095 (E_RNA)
where:
Base-Base interactions energy: -825.951
where: short stacking energy: -308.243
Base-Backbone interact. energy: -0.010
local terms energy: -322.210207
where:
bonds (distance) C4'-P energy: -57.618
bonds (distance) P-C4' energy: -62.613
flat angles C4'-P-C4' energy: -67.506
flat angles P-C4'-P energy: -44.325
tors. eta vs tors. theta energy: -90.147
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: 244
Temperature: 0.861111
Total energy: -1109.410419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.410419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.044791 (E_RNA)
where:
Base-Base interactions energy: -802.399
where: short stacking energy: -311.285
Base-Backbone interact. energy: 4.778
local terms energy: -312.423515
where:
bonds (distance) C4'-P energy: -55.774
bonds (distance) P-C4' energy: -62.544
flat angles C4'-P-C4' energy: -58.967
flat angles P-C4'-P energy: -42.474
tors. eta vs tors. theta energy: -92.664
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: 9
=====================================
Write number: 244
Temperature: 0.922222
Total energy: -1091.292503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.292503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.771084 (E_RNA)
where:
Base-Base interactions energy: -779.070
where: short stacking energy: -301.456
Base-Backbone interact. energy: -1.807
local terms energy: -310.894293
where:
bonds (distance) C4'-P energy: -58.900
bonds (distance) P-C4' energy: -59.606
flat angles C4'-P-C4' energy: -66.706
flat angles P-C4'-P energy: -41.534
tors. eta vs tors. theta energy: -84.148
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: 1
=====================================
Write number: 244
Temperature: 0.983333
Total energy: -1050.297168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.297168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.769461 (E_RNA)
where:
Base-Base interactions energy: -768.467
where: short stacking energy: -292.258
Base-Backbone interact. energy: -1.020
local terms energy: -281.282215
where:
bonds (distance) C4'-P energy: -48.391
bonds (distance) P-C4' energy: -55.442
flat angles C4'-P-C4' energy: -59.442
flat angles P-C4'-P energy: -37.060
tors. eta vs tors. theta energy: -80.947
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 244
Temperature: 1.044444
Total energy: -1008.960460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.960460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.160113 (E_RNA)
where:
Base-Base interactions energy: -737.608
where: short stacking energy: -282.435
Base-Backbone interact. energy: 1.152
local terms energy: -274.704534
where:
bonds (distance) C4'-P energy: -56.240
bonds (distance) P-C4' energy: -49.978
flat angles C4'-P-C4' energy: -65.919
flat angles P-C4'-P energy: -27.666
tors. eta vs tors. theta energy: -74.901
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 244
Temperature: 1.105556
Total energy: -957.973568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.973568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.909034 (E_RNA)
where:
Base-Base interactions energy: -682.313
where: short stacking energy: -258.845
Base-Backbone interact. energy: 1.427
local terms energy: -282.022842
where:
bonds (distance) C4'-P energy: -50.434
bonds (distance) P-C4' energy: -55.988
flat angles C4'-P-C4' energy: -60.916
flat angles P-C4'-P energy: -44.613
tors. eta vs tors. theta energy: -70.072
Dist. restrs. and SS energy: 4.935 (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: 6
=====================================
Write number: 244
Temperature: 1.166667
Total energy: -938.807218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.807218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.068885 (E_RNA)
where:
Base-Base interactions energy: -667.188
where: short stacking energy: -257.351
Base-Backbone interact. energy: 0.158
local terms energy: -279.038655
where:
bonds (distance) C4'-P energy: -50.511
bonds (distance) P-C4' energy: -61.033
flat angles C4'-P-C4' energy: -66.129
flat angles P-C4'-P energy: -32.872
tors. eta vs tors. theta energy: -68.494
Dist. restrs. and SS energy: 7.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 244
Temperature: 1.227778
Total energy: -954.114366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.114366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.231274 (E_RNA)
where:
Base-Base interactions energy: -709.645
where: short stacking energy: -271.719
Base-Backbone interact. energy: -1.638
local terms energy: -244.948556
where:
bonds (distance) C4'-P energy: -42.032
bonds (distance) P-C4' energy: -37.855
flat angles C4'-P-C4' energy: -54.433
flat angles P-C4'-P energy: -38.910
tors. eta vs tors. theta energy: -71.718
Dist. restrs. and SS energy: 2.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 244
Temperature: 1.288889
Total energy: -887.025409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.025409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.304616 (E_RNA)
where:
Base-Base interactions energy: -663.795
where: short stacking energy: -243.092
Base-Backbone interact. energy: 1.687
local terms energy: -227.196022
where:
bonds (distance) C4'-P energy: -43.535
bonds (distance) P-C4' energy: -40.944
flat angles C4'-P-C4' energy: -49.898
flat angles P-C4'-P energy: -31.621
tors. eta vs tors. theta energy: -61.198
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: 10, replica: 8
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -795.224433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.224433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.424095 (E_RNA)
where:
Base-Base interactions energy: -578.670
where: short stacking energy: -213.328
Base-Backbone interact. energy: -1.207
local terms energy: -225.546667
where:
bonds (distance) C4'-P energy: -33.302
bonds (distance) P-C4' energy: -57.466
flat angles C4'-P-C4' energy: -51.445
flat angles P-C4'-P energy: -21.378
tors. eta vs tors. theta energy: -61.956
Dist. restrs. and SS energy: 10.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 245
Temperature: 0.800000
Total energy: -1150.822476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.822476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.386767 (E_RNA)
where:
Base-Base interactions energy: -824.836
where: short stacking energy: -308.290
Base-Backbone interact. energy: -0.697
local terms energy: -325.853043
where:
bonds (distance) C4'-P energy: -63.696
bonds (distance) P-C4' energy: -63.940
flat angles C4'-P-C4' energy: -72.763
flat angles P-C4'-P energy: -35.116
tors. eta vs tors. theta energy: -90.338
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: 245
Temperature: 0.861111
Total energy: -1133.443421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.443421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.634086 (E_RNA)
where:
Base-Base interactions energy: -803.669
where: short stacking energy: -309.586
Base-Backbone interact. energy: -1.301
local terms energy: -328.663978
where:
bonds (distance) C4'-P energy: -64.465
bonds (distance) P-C4' energy: -60.940
flat angles C4'-P-C4' energy: -68.651
flat angles P-C4'-P energy: -47.670
tors. eta vs tors. theta energy: -86.938
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 245
Temperature: 0.922222
Total energy: -1102.772976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.772976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.132885 (E_RNA)
where:
Base-Base interactions energy: -802.919
where: short stacking energy: -285.259
Base-Backbone interact. energy: -2.510
local terms energy: -297.704413
where:
bonds (distance) C4'-P energy: -57.335
bonds (distance) P-C4' energy: -50.438
flat angles C4'-P-C4' energy: -65.015
flat angles P-C4'-P energy: -42.596
tors. eta vs tors. theta energy: -82.321
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 245
Temperature: 0.983333
Total energy: -1051.066574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.066574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.270570 (E_RNA)
where:
Base-Base interactions energy: -772.382
where: short stacking energy: -300.800
Base-Backbone interact. energy: 0.648
local terms energy: -280.536383
where:
bonds (distance) C4'-P energy: -50.488
bonds (distance) P-C4' energy: -62.328
flat angles C4'-P-C4' energy: -57.213
flat angles P-C4'-P energy: -34.084
tors. eta vs tors. theta energy: -76.423
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: 5, replica: 3
=====================================
Write number: 245
Temperature: 1.044444
Total energy: -1016.042249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.042249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.996505 (E_RNA)
where:
Base-Base interactions energy: -746.544
where: short stacking energy: -301.913
Base-Backbone interact. energy: 0.441
local terms energy: -278.893412
where:
bonds (distance) C4'-P energy: -45.617
bonds (distance) P-C4' energy: -59.537
flat angles C4'-P-C4' energy: -56.414
flat angles P-C4'-P energy: -41.440
tors. eta vs tors. theta energy: -75.886
Dist. restrs. and SS energy: 8.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 245
Temperature: 1.105556
Total energy: -977.348233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.348233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.758089 (E_RNA)
where:
Base-Base interactions energy: -689.189
where: short stacking energy: -253.908
Base-Backbone interact. energy: -3.768
local terms energy: -286.801723
where:
bonds (distance) C4'-P energy: -57.106
bonds (distance) P-C4' energy: -56.215
flat angles C4'-P-C4' energy: -64.654
flat angles P-C4'-P energy: -40.383
tors. eta vs tors. theta energy: -68.444
Dist. restrs. and SS energy: 2.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 245
Temperature: 1.166667
Total energy: -963.002884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.002884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.531494 (E_RNA)
where:
Base-Base interactions energy: -687.868
where: short stacking energy: -259.316
Base-Backbone interact. energy: -0.797
local terms energy: -275.867025
where:
bonds (distance) C4'-P energy: -50.744
bonds (distance) P-C4' energy: -61.924
flat angles C4'-P-C4' energy: -61.067
flat angles P-C4'-P energy: -34.809
tors. eta vs tors. theta energy: -67.323
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 245
Temperature: 1.227778
Total energy: -941.583819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.583819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.652474 (E_RNA)
where:
Base-Base interactions energy: -667.420
where: short stacking energy: -258.926
Base-Backbone interact. energy: -1.945
local terms energy: -273.287782
where:
bonds (distance) C4'-P energy: -63.178
bonds (distance) P-C4' energy: -54.701
flat angles C4'-P-C4' energy: -56.183
flat angles P-C4'-P energy: -32.152
tors. eta vs tors. theta energy: -67.074
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: 2
=====================================
Write number: 245
Temperature: 1.288889
Total energy: -907.463826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.463826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.941539 (E_RNA)
where:
Base-Base interactions energy: -648.317
where: short stacking energy: -243.982
Base-Backbone interact. energy: -1.774
local terms energy: -260.850116
where:
bonds (distance) C4'-P energy: -40.932
bonds (distance) P-C4' energy: -51.316
flat angles C4'-P-C4' energy: -58.945
flat angles P-C4'-P energy: -34.184
tors. eta vs tors. theta energy: -75.473
Dist. restrs. and SS energy: 3.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -824.669132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.669132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.832137 (E_RNA)
where:
Base-Base interactions energy: -600.396
where: short stacking energy: -216.621
Base-Backbone interact. energy: 7.471
local terms energy: -234.906812
where:
bonds (distance) C4'-P energy: -52.790
bonds (distance) P-C4' energy: -44.363
flat angles C4'-P-C4' energy: -53.276
flat angles P-C4'-P energy: -27.569
tors. eta vs tors. theta energy: -56.909
Dist. restrs. and SS energy: 3.163 (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: 5
=====================================
Write number: 246
Temperature: 0.800000
Total energy: -1163.488539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.488539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.951679 (E_RNA)
where:
Base-Base interactions energy: -835.937
where: short stacking energy: -321.222
Base-Backbone interact. energy: -0.594
local terms energy: -327.420619
where:
bonds (distance) C4'-P energy: -61.094
bonds (distance) P-C4' energy: -67.813
flat angles C4'-P-C4' energy: -67.633
flat angles P-C4'-P energy: -38.460
tors. eta vs tors. theta energy: -92.420
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: 2, replica: 4
=====================================
Write number: 246
Temperature: 0.861111
Total energy: -1132.868478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.868478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.402347 (E_RNA)
where:
Base-Base interactions energy: -825.072
where: short stacking energy: -320.869
Base-Backbone interact. energy: -2.061
local terms energy: -306.268745
where:
bonds (distance) C4'-P energy: -57.240
bonds (distance) P-C4' energy: -58.092
flat angles C4'-P-C4' energy: -68.365
flat angles P-C4'-P energy: -35.744
tors. eta vs tors. theta energy: -86.828
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: 9
=====================================
Write number: 246
Temperature: 0.922222
Total energy: -1083.196221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.196221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.019608 (E_RNA)
where:
Base-Base interactions energy: -764.780
where: short stacking energy: -291.223
Base-Backbone interact. energy: -3.060
local terms energy: -316.179776
where:
bonds (distance) C4'-P energy: -54.084
bonds (distance) P-C4' energy: -64.933
flat angles C4'-P-C4' energy: -63.381
flat angles P-C4'-P energy: -51.900
tors. eta vs tors. theta energy: -81.882
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: 1
=====================================
Write number: 246
Temperature: 0.983333
Total energy: -1062.405032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.405032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.987639 (E_RNA)
where:
Base-Base interactions energy: -773.599
where: short stacking energy: -289.599
Base-Backbone interact. energy: -1.945
local terms energy: -287.443994
where:
bonds (distance) C4'-P energy: -56.071
bonds (distance) P-C4' energy: -55.537
flat angles C4'-P-C4' energy: -60.922
flat angles P-C4'-P energy: -36.922
tors. eta vs tors. theta energy: -77.993
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: 7
=====================================
Write number: 246
Temperature: 1.044444
Total energy: -1002.757366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.757366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.848101 (E_RNA)
where:
Base-Base interactions energy: -715.301
where: short stacking energy: -253.294
Base-Backbone interact. energy: 1.779
local terms energy: -290.326360
where:
bonds (distance) C4'-P energy: -60.585
bonds (distance) P-C4' energy: -55.793
flat angles C4'-P-C4' energy: -57.357
flat angles P-C4'-P energy: -49.241
tors. eta vs tors. theta energy: -67.351
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: 3
=====================================
Write number: 246
Temperature: 1.105556
Total energy: -1001.777027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.777027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.865649 (E_RNA)
where:
Base-Base interactions energy: -738.204
where: short stacking energy: -282.543
Base-Backbone interact. energy: -0.849
local terms energy: -269.812907
where:
bonds (distance) C4'-P energy: -52.646
bonds (distance) P-C4' energy: -50.151
flat angles C4'-P-C4' energy: -56.507
flat angles P-C4'-P energy: -36.304
tors. eta vs tors. theta energy: -74.205
Dist. restrs. and SS energy: 7.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 246
Temperature: 1.166667
Total energy: -939.799247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.799247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.861105 (E_RNA)
where:
Base-Base interactions energy: -693.960
where: short stacking energy: -265.850
Base-Backbone interact. energy: -1.816
local terms energy: -253.085406
where:
bonds (distance) C4'-P energy: -44.603
bonds (distance) P-C4' energy: -46.108
flat angles C4'-P-C4' energy: -57.511
flat angles P-C4'-P energy: -37.072
tors. eta vs tors. theta energy: -67.791
Dist. restrs. and SS energy: 9.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 246
Temperature: 1.227778
Total energy: -923.935278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.935278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.633617 (E_RNA)
where:
Base-Base interactions energy: -665.844
where: short stacking energy: -252.800
Base-Backbone interact. energy: -3.010
local terms energy: -259.779919
where:
bonds (distance) C4'-P energy: -49.495
bonds (distance) P-C4' energy: -44.457
flat angles C4'-P-C4' energy: -59.714
flat angles P-C4'-P energy: -39.204
tors. eta vs tors. theta energy: -66.910
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: 9, replica: 2
=====================================
Write number: 246
Temperature: 1.288889
Total energy: -926.307790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.307790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.820507 (E_RNA)
where:
Base-Base interactions energy: -658.383
where: short stacking energy: -256.588
Base-Backbone interact. energy: -2.402
local terms energy: -272.034624
where:
bonds (distance) C4'-P energy: -50.836
bonds (distance) P-C4' energy: -53.079
flat angles C4'-P-C4' energy: -54.340
flat angles P-C4'-P energy: -39.637
tors. eta vs tors. theta energy: -74.144
Dist. restrs. and SS energy: 6.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -802.833465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.833465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.674684 (E_RNA)
where:
Base-Base interactions energy: -567.212
where: short stacking energy: -212.709
Base-Backbone interact. energy: -1.246
local terms energy: -240.217236
where:
bonds (distance) C4'-P energy: -38.657
bonds (distance) P-C4' energy: -45.331
flat angles C4'-P-C4' energy: -55.599
flat angles P-C4'-P energy: -36.488
tors. eta vs tors. theta energy: -64.143
Dist. restrs. and SS energy: 5.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 247
Temperature: 0.800000
Total energy: -1164.716000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.716000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.072393 (E_RNA)
where:
Base-Base interactions energy: -840.569
where: short stacking energy: -311.130
Base-Backbone interact. energy: -1.493
local terms energy: -323.010179
where:
bonds (distance) C4'-P energy: -58.931
bonds (distance) P-C4' energy: -65.928
flat angles C4'-P-C4' energy: -69.655
flat angles P-C4'-P energy: -38.064
tors. eta vs tors. theta energy: -90.433
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 247
Temperature: 0.861111
Total energy: -1113.954526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.954526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.927712 (E_RNA)
where:
Base-Base interactions energy: -800.064
where: short stacking energy: -304.092
Base-Backbone interact. energy: -2.271
local terms energy: -312.593034
where:
bonds (distance) C4'-P energy: -57.387
bonds (distance) P-C4' energy: -60.679
flat angles C4'-P-C4' energy: -63.357
flat angles P-C4'-P energy: -46.535
tors. eta vs tors. theta energy: -84.636
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: 3, replica: 4
=====================================
Write number: 247
Temperature: 0.922222
Total energy: -1100.059295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.059295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.789169 (E_RNA)
where:
Base-Base interactions energy: -785.678
where: short stacking energy: -295.418
Base-Backbone interact. energy: -0.953
local terms energy: -314.157484
where:
bonds (distance) C4'-P energy: -61.524
bonds (distance) P-C4' energy: -52.808
flat angles C4'-P-C4' energy: -65.988
flat angles P-C4'-P energy: -48.618
tors. eta vs tors. theta energy: -85.220
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: 1
=====================================
Write number: 247
Temperature: 0.983333
Total energy: -1073.682507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.682507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.363823 (E_RNA)
where:
Base-Base interactions energy: -778.951
where: short stacking energy: -294.755
Base-Backbone interact. energy: -1.821
local terms energy: -293.592029
where:
bonds (distance) C4'-P energy: -58.874
bonds (distance) P-C4' energy: -55.364
flat angles C4'-P-C4' energy: -58.325
flat angles P-C4'-P energy: -42.280
tors. eta vs tors. theta energy: -78.749
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: 5, replica: 7
=====================================
Write number: 247
Temperature: 1.044444
Total energy: -1012.045240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.045240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.957404 (E_RNA)
where:
Base-Base interactions energy: -727.382
where: short stacking energy: -266.453
Base-Backbone interact. energy: 1.061
local terms energy: -286.636917
where:
bonds (distance) C4'-P energy: -51.142
bonds (distance) P-C4' energy: -52.972
flat angles C4'-P-C4' energy: -62.129
flat angles P-C4'-P energy: -46.844
tors. eta vs tors. theta energy: -73.551
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: 3
=====================================
Write number: 247
Temperature: 1.105556
Total energy: -1010.738123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.738123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.698133 (E_RNA)
where:
Base-Base interactions energy: -736.882
where: short stacking energy: -290.406
Base-Backbone interact. energy: -1.004
local terms energy: -282.812965
where:
bonds (distance) C4'-P energy: -49.493
bonds (distance) P-C4' energy: -55.119
flat angles C4'-P-C4' energy: -58.039
flat angles P-C4'-P energy: -38.948
tors. eta vs tors. theta energy: -81.213
Dist. restrs. and SS energy: 9.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 247
Temperature: 1.166667
Total energy: -930.664089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.664089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.002504 (E_RNA)
where:
Base-Base interactions energy: -680.934
where: short stacking energy: -264.241
Base-Backbone interact. energy: -0.120
local terms energy: -251.948154
where:
bonds (distance) C4'-P energy: -49.086
bonds (distance) P-C4' energy: -46.311
flat angles C4'-P-C4' energy: -61.561
flat angles P-C4'-P energy: -31.194
tors. eta vs tors. theta energy: -63.796
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 247
Temperature: 1.227778
Total energy: -950.057954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.057954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.652908 (E_RNA)
where:
Base-Base interactions energy: -684.406
where: short stacking energy: -256.258
Base-Backbone interact. energy: -1.734
local terms energy: -266.512933
where:
bonds (distance) C4'-P energy: -49.180
bonds (distance) P-C4' energy: -62.427
flat angles C4'-P-C4' energy: -53.553
flat angles P-C4'-P energy: -29.852
tors. eta vs tors. theta energy: -71.501
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 247
Temperature: 1.288889
Total energy: -915.638238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.638238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.612487 (E_RNA)
where:
Base-Base interactions energy: -666.611
where: short stacking energy: -246.317
Base-Backbone interact. energy: -0.790
local terms energy: -249.211844
where:
bonds (distance) C4'-P energy: -50.087
bonds (distance) P-C4' energy: -35.643
flat angles C4'-P-C4' energy: -58.855
flat angles P-C4'-P energy: -33.516
tors. eta vs tors. theta energy: -71.111
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: 10, replica: 8
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -802.605947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.605947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.379114 (E_RNA)
where:
Base-Base interactions energy: -589.396
where: short stacking energy: -223.526
Base-Backbone interact. energy: 0.682
local terms energy: -218.665333
where:
bonds (distance) C4'-P energy: -42.370
bonds (distance) P-C4' energy: -36.363
flat angles C4'-P-C4' energy: -51.533
flat angles P-C4'-P energy: -29.015
tors. eta vs tors. theta energy: -59.384
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: 1, replica: 5
=====================================
Write number: 248
Temperature: 0.800000
Total energy: -1163.039278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.942574 (E_RNA)
where:
Base-Base interactions energy: -841.570
where: short stacking energy: -320.196
Base-Backbone interact. energy: -1.002
local terms energy: -321.370461
where:
bonds (distance) C4'-P energy: -55.796
bonds (distance) P-C4' energy: -65.444
flat angles C4'-P-C4' energy: -69.179
flat angles P-C4'-P energy: -40.516
tors. eta vs tors. theta energy: -90.436
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: 2, replica: 9
=====================================
Write number: 248
Temperature: 0.861111
Total energy: -1115.705116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.705116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.404144 (E_RNA)
where:
Base-Base interactions energy: -806.312
where: short stacking energy: -293.835
Base-Backbone interact. energy: -0.138
local terms energy: -309.954222
where:
bonds (distance) C4'-P energy: -59.867
bonds (distance) P-C4' energy: -57.178
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -46.899
tors. eta vs tors. theta energy: -79.197
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 248
Temperature: 0.922222
Total energy: -1094.381506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.381506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.330862 (E_RNA)
where:
Base-Base interactions energy: -777.090
where: short stacking energy: -309.528
Base-Backbone interact. energy: 1.074
local terms energy: -319.314858
where:
bonds (distance) C4'-P energy: -58.995
bonds (distance) P-C4' energy: -58.453
flat angles C4'-P-C4' energy: -70.402
flat angles P-C4'-P energy: -45.660
tors. eta vs tors. theta energy: -85.805
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: 1
=====================================
Write number: 248
Temperature: 0.983333
Total energy: -1062.244333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.244333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.893224 (E_RNA)
where:
Base-Base interactions energy: -771.944
where: short stacking energy: -281.460
Base-Backbone interact. energy: -1.651
local terms energy: -289.297923
where:
bonds (distance) C4'-P energy: -50.103
bonds (distance) P-C4' energy: -55.300
flat angles C4'-P-C4' energy: -63.600
flat angles P-C4'-P energy: -44.449
tors. eta vs tors. theta energy: -75.846
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 248
Temperature: 1.044444
Total energy: -992.336525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.336525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.181775 (E_RNA)
where:
Base-Base interactions energy: -704.385
where: short stacking energy: -270.446
Base-Backbone interact. energy: -0.061
local terms energy: -288.735107
where:
bonds (distance) C4'-P energy: -55.566
bonds (distance) P-C4' energy: -51.860
flat angles C4'-P-C4' energy: -63.841
flat angles P-C4'-P energy: -43.794
tors. eta vs tors. theta energy: -73.673
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 248
Temperature: 1.105556
Total energy: -1013.787010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.787010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.713532 (E_RNA)
where:
Base-Base interactions energy: -745.678
where: short stacking energy: -287.191
Base-Backbone interact. energy: 6.823
local terms energy: -284.858243
where:
bonds (distance) C4'-P energy: -51.266
bonds (distance) P-C4' energy: -53.569
flat angles C4'-P-C4' energy: -59.716
flat angles P-C4'-P energy: -39.501
tors. eta vs tors. theta energy: -80.806
Dist. restrs. and SS energy: 9.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 248
Temperature: 1.166667
Total energy: -975.568506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.568506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.602394 (E_RNA)
where:
Base-Base interactions energy: -705.050
where: short stacking energy: -268.764
Base-Backbone interact. energy: -1.528
local terms energy: -271.024846
where:
bonds (distance) C4'-P energy: -48.338
bonds (distance) P-C4' energy: -56.729
flat angles C4'-P-C4' energy: -56.041
flat angles P-C4'-P energy: -31.223
tors. eta vs tors. theta energy: -78.695
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 248
Temperature: 1.227778
Total energy: -905.232660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.232660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.907989 (E_RNA)
where:
Base-Base interactions energy: -648.669
where: short stacking energy: -243.552
Base-Backbone interact. energy: -3.592
local terms energy: -259.646718
where:
bonds (distance) C4'-P energy: -44.834
bonds (distance) P-C4' energy: -52.715
flat angles C4'-P-C4' energy: -62.743
flat angles P-C4'-P energy: -31.558
tors. eta vs tors. theta energy: -67.797
Dist. restrs. and SS energy: 6.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 248
Temperature: 1.288889
Total energy: -843.431094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.431094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.277224 (E_RNA)
where:
Base-Base interactions energy: -613.382
where: short stacking energy: -235.576
Base-Backbone interact. energy: -0.204
local terms energy: -237.690923
where:
bonds (distance) C4'-P energy: -45.663
bonds (distance) P-C4' energy: -38.882
flat angles C4'-P-C4' energy: -54.652
flat angles P-C4'-P energy: -37.511
tors. eta vs tors. theta energy: -60.983
Dist. restrs. and SS energy: 7.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -907.499634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.499634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.307190 (E_RNA)
where:
Base-Base interactions energy: -674.373
where: short stacking energy: -247.408
Base-Backbone interact. energy: 1.906
local terms energy: -235.839666
where:
bonds (distance) C4'-P energy: -34.372
bonds (distance) P-C4' energy: -39.808
flat angles C4'-P-C4' energy: -69.996
flat angles P-C4'-P energy: -30.374
tors. eta vs tors. theta energy: -61.289
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: 1, replica: 5
=====================================
Write number: 249
Temperature: 0.800000
Total energy: -1170.134371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.134371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.638759 (E_RNA)
where:
Base-Base interactions energy: -842.002
where: short stacking energy: -320.133
Base-Backbone interact. energy: 0.169
local terms energy: -328.806245
where:
bonds (distance) C4'-P energy: -63.436
bonds (distance) P-C4' energy: -65.492
flat angles C4'-P-C4' energy: -69.540
flat angles P-C4'-P energy: -39.619
tors. eta vs tors. theta energy: -90.720
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: 2, replica: 9
=====================================
Write number: 249
Temperature: 0.861111
Total energy: -1105.837922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.837922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.498888 (E_RNA)
where:
Base-Base interactions energy: -791.964
where: short stacking energy: -290.254
Base-Backbone interact. energy: -1.258
local terms energy: -313.276658
where:
bonds (distance) C4'-P energy: -58.701
bonds (distance) P-C4' energy: -58.746
flat angles C4'-P-C4' energy: -67.383
flat angles P-C4'-P energy: -45.870
tors. eta vs tors. theta energy: -82.577
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 249
Temperature: 0.922222
Total energy: -1106.053562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.053562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.800556 (E_RNA)
where:
Base-Base interactions energy: -786.558
where: short stacking energy: -306.150
Base-Backbone interact. energy: -0.665
local terms energy: -319.578064
where:
bonds (distance) C4'-P energy: -58.959
bonds (distance) P-C4' energy: -65.557
flat angles C4'-P-C4' energy: -67.473
flat angles P-C4'-P energy: -40.646
tors. eta vs tors. theta energy: -86.942
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: 1
=====================================
Write number: 249
Temperature: 0.983333
Total energy: -1065.259119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.259119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.983490 (E_RNA)
where:
Base-Base interactions energy: -780.314
where: short stacking energy: -296.437
Base-Backbone interact. energy: -0.683
local terms energy: -284.987227
where:
bonds (distance) C4'-P energy: -54.142
bonds (distance) P-C4' energy: -50.739
flat angles C4'-P-C4' energy: -65.965
flat angles P-C4'-P energy: -36.251
tors. eta vs tors. theta energy: -77.891
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: 249
Temperature: 1.044444
Total energy: -1006.059162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.059162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.286539 (E_RNA)
where:
Base-Base interactions energy: -739.713
where: short stacking energy: -276.777
Base-Backbone interact. energy: -1.074
local terms energy: -267.498676
where:
bonds (distance) C4'-P energy: -48.036
bonds (distance) P-C4' energy: -49.479
flat angles C4'-P-C4' energy: -60.609
flat angles P-C4'-P energy: -39.911
tors. eta vs tors. theta energy: -69.463
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: 6, replica: 3
=====================================
Write number: 249
Temperature: 1.105556
Total energy: -996.765667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.765667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.851809 (E_RNA)
where:
Base-Base interactions energy: -728.727
where: short stacking energy: -281.388
Base-Backbone interact. energy: 0.856
local terms energy: -275.980804
where:
bonds (distance) C4'-P energy: -45.573
bonds (distance) P-C4' energy: -47.324
flat angles C4'-P-C4' energy: -51.057
flat angles P-C4'-P energy: -48.858
tors. eta vs tors. theta energy: -83.168
Dist. restrs. and SS energy: 7.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 249
Temperature: 1.166667
Total energy: -969.748550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.748550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.053931 (E_RNA)
where:
Base-Base interactions energy: -703.198
where: short stacking energy: -272.955
Base-Backbone interact. energy: -0.519
local terms energy: -267.336274
where:
bonds (distance) C4'-P energy: -40.365
bonds (distance) P-C4' energy: -53.992
flat angles C4'-P-C4' energy: -59.816
flat angles P-C4'-P energy: -39.850
tors. eta vs tors. theta energy: -73.312
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: 6
=====================================
Write number: 249
Temperature: 1.227778
Total energy: -919.802379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.802379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.873822 (E_RNA)
where:
Base-Base interactions energy: -669.294
where: short stacking energy: -249.913
Base-Backbone interact. energy: 1.650
local terms energy: -257.229432
where:
bonds (distance) C4'-P energy: -47.626
bonds (distance) P-C4' energy: -46.581
flat angles C4'-P-C4' energy: -55.163
flat angles P-C4'-P energy: -46.980
tors. eta vs tors. theta energy: -60.879
Dist. restrs. and SS energy: 5.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 249
Temperature: 1.288889
Total energy: -869.305733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.305733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.066586 (E_RNA)
where:
Base-Base interactions energy: -653.964
where: short stacking energy: -247.383
Base-Backbone interact. energy: 4.981
local terms energy: -233.084045
where:
bonds (distance) C4'-P energy: -40.104
bonds (distance) P-C4' energy: -44.584
flat angles C4'-P-C4' energy: -44.816
flat angles P-C4'-P energy: -30.838
tors. eta vs tors. theta energy: -72.743
Dist. restrs. and SS energy: 12.761 (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: 249
Temperature: 1.350000
Total energy: -846.954020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.954020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.109662 (E_RNA)
where:
Base-Base interactions energy: -606.996
where: short stacking energy: -225.063
Base-Backbone interact. energy: 0.408
local terms energy: -243.521388
where:
bonds (distance) C4'-P energy: -36.938
bonds (distance) P-C4' energy: -54.298
flat angles C4'-P-C4' energy: -53.443
flat angles P-C4'-P energy: -36.406
tors. eta vs tors. theta energy: -62.436
Dist. restrs. and SS energy: 3.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 250
Temperature: 0.800000
Total energy: -1174.723077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.723077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.296213 (E_RNA)
where:
Base-Base interactions energy: -849.067
where: short stacking energy: -325.094
Base-Backbone interact. energy: -1.185
local terms energy: -325.044243
where:
bonds (distance) C4'-P energy: -67.369
bonds (distance) P-C4' energy: -61.997
flat angles C4'-P-C4' energy: -71.725
flat angles P-C4'-P energy: -31.845
tors. eta vs tors. theta energy: -92.107
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: 9
=====================================
Write number: 250
Temperature: 0.861111
Total energy: -1117.997583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.997583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.462985 (E_RNA)
where:
Base-Base interactions energy: -798.541
where: short stacking energy: -303.788
Base-Backbone interact. energy: -1.059
local terms energy: -318.863141
where:
bonds (distance) C4'-P energy: -58.146
bonds (distance) P-C4' energy: -65.866
flat angles C4'-P-C4' energy: -62.429
flat angles P-C4'-P energy: -45.009
tors. eta vs tors. theta energy: -87.414
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 250
Temperature: 0.922222
Total energy: -1105.637985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.637985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.811986 (E_RNA)
where:
Base-Base interactions energy: -791.229
where: short stacking energy: -303.605
Base-Backbone interact. energy: -0.892
local terms energy: -313.690755
where:
bonds (distance) C4'-P energy: -58.578
bonds (distance) P-C4' energy: -63.370
flat angles C4'-P-C4' energy: -64.770
flat angles P-C4'-P energy: -45.040
tors. eta vs tors. theta energy: -81.933
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 250
Temperature: 0.983333
Total energy: -1056.157565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.157565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.151943 (E_RNA)
where:
Base-Base interactions energy: -742.243
where: short stacking energy: -269.626
Base-Backbone interact. energy: -1.199
local terms energy: -313.710439
where:
bonds (distance) C4'-P energy: -61.580
bonds (distance) P-C4' energy: -61.253
flat angles C4'-P-C4' energy: -61.267
flat angles P-C4'-P energy: -49.227
tors. eta vs tors. theta energy: -80.384
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: 5, replica: 7
=====================================
Write number: 250
Temperature: 1.044444
Total energy: -1005.072119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.072119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.468734 (E_RNA)
where:
Base-Base interactions energy: -728.254
where: short stacking energy: -282.655
Base-Backbone interact. energy: -2.084
local terms energy: -277.130800
where:
bonds (distance) C4'-P energy: -50.220
bonds (distance) P-C4' energy: -52.565
flat angles C4'-P-C4' energy: -65.820
flat angles P-C4'-P energy: -35.760
tors. eta vs tors. theta energy: -72.765
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: 3
=====================================
Write number: 250
Temperature: 1.105556
Total energy: -988.126947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.126947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.999159 (E_RNA)
where:
Base-Base interactions energy: -701.599
where: short stacking energy: -276.497
Base-Backbone interact. energy: -1.176
local terms energy: -287.224191
where:
bonds (distance) C4'-P energy: -51.580
bonds (distance) P-C4' energy: -48.544
flat angles C4'-P-C4' energy: -60.873
flat angles P-C4'-P energy: -45.926
tors. eta vs tors. theta energy: -80.302
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: 2
=====================================
Write number: 250
Temperature: 1.166667
Total energy: -981.316411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.316411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.599736 (E_RNA)
where:
Base-Base interactions energy: -699.405
where: short stacking energy: -263.193
Base-Backbone interact. energy: 0.586
local terms energy: -283.780820
where:
bonds (distance) C4'-P energy: -55.246
bonds (distance) P-C4' energy: -46.710
flat angles C4'-P-C4' energy: -63.381
flat angles P-C4'-P energy: -45.003
tors. eta vs tors. theta energy: -73.441
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 250
Temperature: 1.227778
Total energy: -929.427013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.427013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.576632 (E_RNA)
where:
Base-Base interactions energy: -683.909
where: short stacking energy: -264.798
Base-Backbone interact. energy: -0.875
local terms energy: -245.792776
where:
bonds (distance) C4'-P energy: -46.588
bonds (distance) P-C4' energy: -48.267
flat angles C4'-P-C4' energy: -43.368
flat angles P-C4'-P energy: -32.545
tors. eta vs tors. theta energy: -75.025
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 250
Temperature: 1.288889
Total energy: -850.017548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.017548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.646557 (E_RNA)
where:
Base-Base interactions energy: -605.772
where: short stacking energy: -237.066
Base-Backbone interact. energy: -2.152
local terms energy: -255.721758
where:
bonds (distance) C4'-P energy: -48.685
bonds (distance) P-C4' energy: -44.777
flat angles C4'-P-C4' energy: -51.752
flat angles P-C4'-P energy: -40.770
tors. eta vs tors. theta energy: -69.738
Dist. restrs. and SS energy: 13.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -888.658816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.658816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.411523 (E_RNA)
where:
Base-Base interactions energy: -634.576
where: short stacking energy: -252.465
Base-Backbone interact. energy: 7.864
local terms energy: -263.700167
where:
bonds (distance) C4'-P energy: -51.005
bonds (distance) P-C4' energy: -47.931
flat angles C4'-P-C4' energy: -60.114
flat angles P-C4'-P energy: -38.628
tors. eta vs tors. theta energy: -66.022
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 251
Temperature: 0.800000
Total energy: -1145.947606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.947606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.463813 (E_RNA)
where:
Base-Base interactions energy: -825.259
where: short stacking energy: -316.035
Base-Backbone interact. energy: -0.487
local terms energy: -320.718099
where:
bonds (distance) C4'-P energy: -60.661
bonds (distance) P-C4' energy: -60.887
flat angles C4'-P-C4' energy: -68.559
flat angles P-C4'-P energy: -38.829
tors. eta vs tors. theta energy: -91.781
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: 4
=====================================
Write number: 251
Temperature: 0.861111
Total energy: -1107.106829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.106829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.911969 (E_RNA)
where:
Base-Base interactions energy: -808.301
where: short stacking energy: -308.782
Base-Backbone interact. energy: -1.992
local terms energy: -297.618311
where:
bonds (distance) C4'-P energy: -53.383
bonds (distance) P-C4' energy: -52.831
flat angles C4'-P-C4' energy: -65.575
flat angles P-C4'-P energy: -39.969
tors. eta vs tors. theta energy: -85.860
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: 3, replica: 9
=====================================
Write number: 251
Temperature: 0.922222
Total energy: -1101.257873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.257873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.938330 (E_RNA)
where:
Base-Base interactions energy: -805.466
where: short stacking energy: -303.512
Base-Backbone interact. energy: -2.535
local terms energy: -293.936785
where:
bonds (distance) C4'-P energy: -57.840
bonds (distance) P-C4' energy: -54.485
flat angles C4'-P-C4' energy: -62.338
flat angles P-C4'-P energy: -39.428
tors. eta vs tors. theta energy: -79.845
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: 4, replica: 1
=====================================
Write number: 251
Temperature: 0.983333
Total energy: -1062.684145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.684145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.358001 (E_RNA)
where:
Base-Base interactions energy: -766.909
where: short stacking energy: -290.988
Base-Backbone interact. energy: -1.502
local terms energy: -294.946885
where:
bonds (distance) C4'-P energy: -51.490
bonds (distance) P-C4' energy: -62.796
flat angles C4'-P-C4' energy: -66.371
flat angles P-C4'-P energy: -41.843
tors. eta vs tors. theta energy: -72.447
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: 5, replica: 7
=====================================
Write number: 251
Temperature: 1.044444
Total energy: -1011.702821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.702821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.358491 (E_RNA)
where:
Base-Base interactions energy: -750.094
where: short stacking energy: -284.530
Base-Backbone interact. energy: 6.862
local terms energy: -270.127030
where:
bonds (distance) C4'-P energy: -39.474
bonds (distance) P-C4' energy: -54.983
flat angles C4'-P-C4' energy: -67.383
flat angles P-C4'-P energy: -37.268
tors. eta vs tors. theta energy: -71.020
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: 6, replica: 3
=====================================
Write number: 251
Temperature: 1.105556
Total energy: -1001.522398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.522398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.295085 (E_RNA)
where:
Base-Base interactions energy: -722.377
where: short stacking energy: -275.923
Base-Backbone interact. energy: -2.524
local terms energy: -277.393697
where:
bonds (distance) C4'-P energy: -55.832
bonds (distance) P-C4' energy: -55.742
flat angles C4'-P-C4' energy: -53.949
flat angles P-C4'-P energy: -42.140
tors. eta vs tors. theta energy: -69.729
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: 2
=====================================
Write number: 251
Temperature: 1.166667
Total energy: -961.759881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.759881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.079525 (E_RNA)
where:
Base-Base interactions energy: -690.039
where: short stacking energy: -258.493
Base-Backbone interact. energy: -0.914
local terms energy: -276.126496
where:
bonds (distance) C4'-P energy: -47.581
bonds (distance) P-C4' energy: -60.050
flat angles C4'-P-C4' energy: -52.585
flat angles P-C4'-P energy: -46.350
tors. eta vs tors. theta energy: -69.560
Dist. restrs. and SS energy: 5.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 251
Temperature: 1.227778
Total energy: -930.839835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.839835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.600075 (E_RNA)
where:
Base-Base interactions energy: -684.784
where: short stacking energy: -277.530
Base-Backbone interact. energy: -1.565
local terms energy: -251.251172
where:
bonds (distance) C4'-P energy: -43.542
bonds (distance) P-C4' energy: -38.775
flat angles C4'-P-C4' energy: -64.172
flat angles P-C4'-P energy: -31.046
tors. eta vs tors. theta energy: -73.716
Dist. restrs. and SS energy: 6.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 251
Temperature: 1.288889
Total energy: -861.531376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.531376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.746956 (E_RNA)
where:
Base-Base interactions energy: -608.380
where: short stacking energy: -238.138
Base-Backbone interact. energy: 0.390
local terms energy: -261.756146
where:
bonds (distance) C4'-P energy: -57.179
bonds (distance) P-C4' energy: -49.503
flat angles C4'-P-C4' energy: -55.808
flat angles P-C4'-P energy: -30.896
tors. eta vs tors. theta energy: -68.369
Dist. restrs. and SS energy: 8.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -846.086956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.086956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.796507 (E_RNA)
where:
Base-Base interactions energy: -597.265
where: short stacking energy: -238.449
Base-Backbone interact. energy: -3.785
local terms energy: -252.747211
where:
bonds (distance) C4'-P energy: -46.725
bonds (distance) P-C4' energy: -48.148
flat angles C4'-P-C4' energy: -59.916
flat angles P-C4'-P energy: -37.747
tors. eta vs tors. theta energy: -60.211
Dist. restrs. and SS energy: 7.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 252
Temperature: 0.800000
Total energy: -1156.987617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.987617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.325885 (E_RNA)
where:
Base-Base interactions energy: -836.796
where: short stacking energy: -306.843
Base-Backbone interact. energy: -0.749
local terms energy: -319.780902
where:
bonds (distance) C4'-P energy: -56.734
bonds (distance) P-C4' energy: -61.606
flat angles C4'-P-C4' energy: -70.868
flat angles P-C4'-P energy: -44.368
tors. eta vs tors. theta energy: -86.205
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 252
Temperature: 0.861111
Total energy: -1117.743468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.743468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.344516 (E_RNA)
where:
Base-Base interactions energy: -805.098
where: short stacking energy: -312.056
Base-Backbone interact. energy: -0.551
local terms energy: -312.696144
where:
bonds (distance) C4'-P energy: -62.060
bonds (distance) P-C4' energy: -60.844
flat angles C4'-P-C4' energy: -68.311
flat angles P-C4'-P energy: -37.176
tors. eta vs tors. theta energy: -84.306
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 252
Temperature: 0.922222
Total energy: -1092.286641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.286641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.356007 (E_RNA)
where:
Base-Base interactions energy: -786.655
where: short stacking energy: -298.238
Base-Backbone interact. energy: -1.565
local terms energy: -305.136455
where:
bonds (distance) C4'-P energy: -54.575
bonds (distance) P-C4' energy: -57.035
flat angles C4'-P-C4' energy: -68.140
flat angles P-C4'-P energy: -39.743
tors. eta vs tors. theta energy: -85.645
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 252
Temperature: 0.983333
Total energy: -1048.340852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.340852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.184379 (E_RNA)
where:
Base-Base interactions energy: -760.698
where: short stacking energy: -301.014
Base-Backbone interact. energy: -1.145
local terms energy: -287.341565
where:
bonds (distance) C4'-P energy: -45.211
bonds (distance) P-C4' energy: -54.357
flat angles C4'-P-C4' energy: -64.894
flat angles P-C4'-P energy: -39.979
tors. eta vs tors. theta energy: -82.900
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: 3
=====================================
Write number: 252
Temperature: 1.044444
Total energy: -1019.272932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.272932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.282108 (E_RNA)
where:
Base-Base interactions energy: -745.309
where: short stacking energy: -287.880
Base-Backbone interact. energy: -0.117
local terms energy: -274.855673
where:
bonds (distance) C4'-P energy: -55.051
bonds (distance) P-C4' energy: -34.648
flat angles C4'-P-C4' energy: -61.245
flat angles P-C4'-P energy: -45.949
tors. eta vs tors. theta energy: -77.962
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: 7
=====================================
Write number: 252
Temperature: 1.105556
Total energy: -948.117300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.117300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.154420 (E_RNA)
where:
Base-Base interactions energy: -681.386
where: short stacking energy: -255.972
Base-Backbone interact. energy: 2.439
local terms energy: -272.207637
where:
bonds (distance) C4'-P energy: -52.792
bonds (distance) P-C4' energy: -49.519
flat angles C4'-P-C4' energy: -57.436
flat angles P-C4'-P energy: -43.209
tors. eta vs tors. theta energy: -69.251
Dist. restrs. and SS energy: 3.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 252
Temperature: 1.166667
Total energy: -974.725497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.725497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.173297 (E_RNA)
where:
Base-Base interactions energy: -690.234
where: short stacking energy: -259.701
Base-Backbone interact. energy: -1.454
local terms energy: -285.485295
where:
bonds (distance) C4'-P energy: -60.325
bonds (distance) P-C4' energy: -61.800
flat angles C4'-P-C4' energy: -52.070
flat angles P-C4'-P energy: -38.335
tors. eta vs tors. theta energy: -72.956
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: 8, replica: 6
=====================================
Write number: 252
Temperature: 1.227778
Total energy: -920.422413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.422413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.954510 (E_RNA)
where:
Base-Base interactions energy: -668.104
where: short stacking energy: -254.963
Base-Backbone interact. energy: -0.907
local terms energy: -259.943705
where:
bonds (distance) C4'-P energy: -50.167
bonds (distance) P-C4' energy: -50.287
flat angles C4'-P-C4' energy: -58.303
flat angles P-C4'-P energy: -32.706
tors. eta vs tors. theta energy: -68.482
Dist. restrs. and SS energy: 8.532 (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: 10
=====================================
Write number: 252
Temperature: 1.288889
Total energy: -889.216052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.216052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.165963 (E_RNA)
where:
Base-Base interactions energy: -640.081
where: short stacking energy: -244.231
Base-Backbone interact. energy: -1.391
local terms energy: -252.694590
where:
bonds (distance) C4'-P energy: -45.092
bonds (distance) P-C4' energy: -48.288
flat angles C4'-P-C4' energy: -58.870
flat angles P-C4'-P energy: -34.521
tors. eta vs tors. theta energy: -65.923
Dist. restrs. and SS energy: 4.950 (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: 252
Temperature: 1.350000
Total energy: -827.793509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.793509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.213072 (E_RNA)
where:
Base-Base interactions energy: -598.206
where: short stacking energy: -222.514
Base-Backbone interact. energy: 1.684
local terms energy: -234.691147
where:
bonds (distance) C4'-P energy: -41.445
bonds (distance) P-C4' energy: -51.478
flat angles C4'-P-C4' energy: -51.164
flat angles P-C4'-P energy: -26.883
tors. eta vs tors. theta energy: -63.721
Dist. restrs. and SS energy: 3.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 253
Temperature: 0.800000
Total energy: -1166.419765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.419765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.821485 (E_RNA)
where:
Base-Base interactions energy: -853.585
where: short stacking energy: -326.435
Base-Backbone interact. energy: -2.177
local terms energy: -311.058524
where:
bonds (distance) C4'-P energy: -61.814
bonds (distance) P-C4' energy: -58.191
flat angles C4'-P-C4' energy: -62.349
flat angles P-C4'-P energy: -35.541
tors. eta vs tors. theta energy: -93.163
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 253
Temperature: 0.861111
Total energy: -1135.057130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.057130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.424186 (E_RNA)
where:
Base-Base interactions energy: -809.883
where: short stacking energy: -308.872
Base-Backbone interact. energy: 1.607
local terms energy: -327.148242
where:
bonds (distance) C4'-P energy: -64.508
bonds (distance) P-C4' energy: -56.522
flat angles C4'-P-C4' energy: -66.554
flat angles P-C4'-P energy: -49.962
tors. eta vs tors. theta energy: -89.603
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: 3, replica: 9
=====================================
Write number: 253
Temperature: 0.922222
Total energy: -1108.205486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.205486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.029377 (E_RNA)
where:
Base-Base interactions energy: -807.528
where: short stacking energy: -303.682
Base-Backbone interact. energy: -3.648
local terms energy: -297.853611
where:
bonds (distance) C4'-P energy: -56.558
bonds (distance) P-C4' energy: -51.389
flat angles C4'-P-C4' energy: -68.503
flat angles P-C4'-P energy: -42.213
tors. eta vs tors. theta energy: -79.192
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: 1
=====================================
Write number: 253
Temperature: 0.983333
Total energy: -1055.670199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.670199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.808053 (E_RNA)
where:
Base-Base interactions energy: -762.615
where: short stacking energy: -289.712
Base-Backbone interact. energy: -2.043
local terms energy: -293.150681
where:
bonds (distance) C4'-P energy: -49.110
bonds (distance) P-C4' energy: -61.775
flat angles C4'-P-C4' energy: -57.748
flat angles P-C4'-P energy: -44.565
tors. eta vs tors. theta energy: -79.952
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: 5, replica: 3
=====================================
Write number: 253
Temperature: 1.044444
Total energy: -1030.926283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.926283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.528234 (E_RNA)
where:
Base-Base interactions energy: -751.004
where: short stacking energy: -291.089
Base-Backbone interact. energy: 0.822
local terms energy: -284.346269
where:
bonds (distance) C4'-P energy: -51.037
bonds (distance) P-C4' energy: -49.887
flat angles C4'-P-C4' energy: -60.533
flat angles P-C4'-P energy: -39.407
tors. eta vs tors. theta energy: -83.481
Dist. restrs. and SS energy: 3.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 253
Temperature: 1.105556
Total energy: -1012.405532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.405532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.299509 (E_RNA)
where:
Base-Base interactions energy: -737.231
where: short stacking energy: -276.249
Base-Backbone interact. energy: 2.946
local terms energy: -279.014624
where:
bonds (distance) C4'-P energy: -44.880
bonds (distance) P-C4' energy: -61.476
flat angles C4'-P-C4' energy: -63.813
flat angles P-C4'-P energy: -40.040
tors. eta vs tors. theta energy: -68.806
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: 7
=====================================
Write number: 253
Temperature: 1.166667
Total energy: -945.074169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.074169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.179662 (E_RNA)
where:
Base-Base interactions energy: -691.442
where: short stacking energy: -270.348
Base-Backbone interact. energy: 0.255
local terms energy: -256.992667
where:
bonds (distance) C4'-P energy: -48.602
bonds (distance) P-C4' energy: -42.305
flat angles C4'-P-C4' energy: -63.752
flat angles P-C4'-P energy: -32.308
tors. eta vs tors. theta energy: -70.026
Dist. restrs. and SS energy: 3.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 253
Temperature: 1.227778
Total energy: -929.583231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.583231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.409638 (E_RNA)
where:
Base-Base interactions energy: -654.836
where: short stacking energy: -242.871
Base-Backbone interact. energy: -1.415
local terms energy: -276.158870
where:
bonds (distance) C4'-P energy: -43.721
bonds (distance) P-C4' energy: -59.845
flat angles C4'-P-C4' energy: -56.416
flat angles P-C4'-P energy: -43.276
tors. eta vs tors. theta energy: -72.901
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: 9, replica: 10
=====================================
Write number: 253
Temperature: 1.288889
Total energy: -888.224750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.224750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.679258 (E_RNA)
where:
Base-Base interactions energy: -643.356
where: short stacking energy: -236.758
Base-Backbone interact. energy: -2.621
local terms energy: -246.701474
where:
bonds (distance) C4'-P energy: -48.038
bonds (distance) P-C4' energy: -57.497
flat angles C4'-P-C4' energy: -47.034
flat angles P-C4'-P energy: -27.560
tors. eta vs tors. theta energy: -66.573
Dist. restrs. and SS energy: 4.455 (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: 8
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -815.720781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.720781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.875561 (E_RNA)
where:
Base-Base interactions energy: -597.555
where: short stacking energy: -234.627
Base-Backbone interact. energy: 5.270
local terms energy: -234.590972
where:
bonds (distance) C4'-P energy: -52.273
bonds (distance) P-C4' energy: -34.373
flat angles C4'-P-C4' energy: -47.869
flat angles P-C4'-P energy: -38.971
tors. eta vs tors. theta energy: -61.105
Dist. restrs. and SS energy: 11.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 254
Temperature: 0.800000
Total energy: -1156.794853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.794853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.418016 (E_RNA)
where:
Base-Base interactions energy: -846.379
where: short stacking energy: -317.006
Base-Backbone interact. energy: -0.738
local terms energy: -310.301323
where:
bonds (distance) C4'-P energy: -60.505
bonds (distance) P-C4' energy: -58.266
flat angles C4'-P-C4' energy: -67.481
flat angles P-C4'-P energy: -41.183
tors. eta vs tors. theta energy: -82.866
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 254
Temperature: 0.861111
Total energy: -1127.028931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.028931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.442880 (E_RNA)
where:
Base-Base interactions energy: -810.345
where: short stacking energy: -310.005
Base-Backbone interact. energy: 0.732
local terms energy: -317.830212
where:
bonds (distance) C4'-P energy: -54.968
bonds (distance) P-C4' energy: -69.452
flat angles C4'-P-C4' energy: -70.248
flat angles P-C4'-P energy: -41.223
tors. eta vs tors. theta energy: -81.940
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 254
Temperature: 0.922222
Total energy: -1091.239601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.239601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.791982 (E_RNA)
where:
Base-Base interactions energy: -779.822
where: short stacking energy: -291.883
Base-Backbone interact. energy: 1.335
local terms energy: -313.304522
where:
bonds (distance) C4'-P energy: -68.235
bonds (distance) P-C4' energy: -55.211
flat angles C4'-P-C4' energy: -63.405
flat angles P-C4'-P energy: -46.804
tors. eta vs tors. theta energy: -79.649
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 254
Temperature: 0.983333
Total energy: -1041.131169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.131169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.328387 (E_RNA)
where:
Base-Base interactions energy: -753.650
where: short stacking energy: -286.665
Base-Backbone interact. energy: -2.596
local terms energy: -287.082248
where:
bonds (distance) C4'-P energy: -60.448
bonds (distance) P-C4' energy: -45.157
flat angles C4'-P-C4' energy: -54.623
flat angles P-C4'-P energy: -45.252
tors. eta vs tors. theta energy: -81.602
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 254
Temperature: 1.044444
Total energy: -1032.197054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.197054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.959027 (E_RNA)
where:
Base-Base interactions energy: -748.769
where: short stacking energy: -290.399
Base-Backbone interact. energy: 4.671
local terms energy: -289.861580
where:
bonds (distance) C4'-P energy: -54.215
bonds (distance) P-C4' energy: -60.723
flat angles C4'-P-C4' energy: -56.094
flat angles P-C4'-P energy: -40.474
tors. eta vs tors. theta energy: -78.355
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 254
Temperature: 1.105556
Total energy: -993.431813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.431813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.109496 (E_RNA)
where:
Base-Base interactions energy: -715.478
where: short stacking energy: -273.336
Base-Backbone interact. energy: 1.011
local terms energy: -279.641797
where:
bonds (distance) C4'-P energy: -47.957
bonds (distance) P-C4' energy: -49.259
flat angles C4'-P-C4' energy: -62.212
flat angles P-C4'-P energy: -44.754
tors. eta vs tors. theta energy: -75.460
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: 7, replica: 7
=====================================
Write number: 254
Temperature: 1.166667
Total energy: -953.458583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.458583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.466413 (E_RNA)
where:
Base-Base interactions energy: -684.760
where: short stacking energy: -254.529
Base-Backbone interact. energy: 5.689
local terms energy: -278.395255
where:
bonds (distance) C4'-P energy: -54.353
bonds (distance) P-C4' energy: -54.324
flat angles C4'-P-C4' energy: -53.065
flat angles P-C4'-P energy: -40.430
tors. eta vs tors. theta energy: -76.223
Dist. restrs. and SS energy: 4.008 (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: 6
=====================================
Write number: 254
Temperature: 1.227778
Total energy: -969.708564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.708564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.771115 (E_RNA)
where:
Base-Base interactions energy: -693.241
where: short stacking energy: -269.467
Base-Backbone interact. energy: 1.029
local terms energy: -281.558880
where:
bonds (distance) C4'-P energy: -59.840
bonds (distance) P-C4' energy: -41.820
flat angles C4'-P-C4' energy: -62.471
flat angles P-C4'-P energy: -37.729
tors. eta vs tors. theta energy: -79.699
Dist. restrs. and SS energy: 4.063 (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: 8
=====================================
Write number: 254
Temperature: 1.288889
Total energy: -866.597370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.597370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.298632 (E_RNA)
where:
Base-Base interactions energy: -616.737
where: short stacking energy: -243.627
Base-Backbone interact. energy: -0.386
local terms energy: -254.175431
where:
bonds (distance) C4'-P energy: -54.231
bonds (distance) P-C4' energy: -41.399
flat angles C4'-P-C4' energy: -57.629
flat angles P-C4'-P energy: -34.843
tors. eta vs tors. theta energy: -66.073
Dist. restrs. and SS energy: 4.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -851.873221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.873221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.802399 (E_RNA)
where:
Base-Base interactions energy: -620.404
where: short stacking energy: -235.584
Base-Backbone interact. energy: -2.376
local terms energy: -240.022215
where:
bonds (distance) C4'-P energy: -46.102
bonds (distance) P-C4' energy: -54.635
flat angles C4'-P-C4' energy: -50.746
flat angles P-C4'-P energy: -36.507
tors. eta vs tors. theta energy: -52.033
Dist. restrs. and SS energy: 10.929 (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: 5
=====================================
Write number: 255
Temperature: 0.800000
Total energy: -1157.970443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.970443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.437831 (E_RNA)
where:
Base-Base interactions energy: -826.083
where: short stacking energy: -318.593
Base-Backbone interact. energy: -2.138
local terms energy: -330.217224
where:
bonds (distance) C4'-P energy: -65.773
bonds (distance) P-C4' energy: -64.865
flat angles C4'-P-C4' energy: -65.269
flat angles P-C4'-P energy: -46.722
tors. eta vs tors. theta energy: -87.589
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: 255
Temperature: 0.861111
Total energy: -1116.855741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.855741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.257314 (E_RNA)
where:
Base-Base interactions energy: -800.829
where: short stacking energy: -315.372
Base-Backbone interact. energy: 0.491
local terms energy: -316.919540
where:
bonds (distance) C4'-P energy: -57.669
bonds (distance) P-C4' energy: -59.873
flat angles C4'-P-C4' energy: -68.469
flat angles P-C4'-P energy: -41.739
tors. eta vs tors. theta energy: -89.169
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: 3, replica: 9
=====================================
Write number: 255
Temperature: 0.922222
Total energy: -1100.630451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.630451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.081442 (E_RNA)
where:
Base-Base interactions energy: -790.729
where: short stacking energy: -292.551
Base-Backbone interact. energy: -0.968
local terms energy: -309.385082
where:
bonds (distance) C4'-P energy: -55.480
bonds (distance) P-C4' energy: -55.074
flat angles C4'-P-C4' energy: -68.470
flat angles P-C4'-P energy: -47.247
tors. eta vs tors. theta energy: -83.114
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: 4, replica: 1
=====================================
Write number: 255
Temperature: 0.983333
Total energy: -1055.493717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.493717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.955218 (E_RNA)
where:
Base-Base interactions energy: -781.633
where: short stacking energy: -302.356
Base-Backbone interact. energy: -0.609
local terms energy: -273.712945
where:
bonds (distance) C4'-P energy: -42.212
bonds (distance) P-C4' energy: -43.488
flat angles C4'-P-C4' energy: -62.559
flat angles P-C4'-P energy: -46.474
tors. eta vs tors. theta energy: -78.979
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 255
Temperature: 1.044444
Total energy: -1008.224491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.224491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.631106 (E_RNA)
where:
Base-Base interactions energy: -729.764
where: short stacking energy: -271.600
Base-Backbone interact. energy: -1.652
local terms energy: -282.215098
where:
bonds (distance) C4'-P energy: -49.721
bonds (distance) P-C4' energy: -49.388
flat angles C4'-P-C4' energy: -65.846
flat angles P-C4'-P energy: -37.704
tors. eta vs tors. theta energy: -79.555
Dist. restrs. and SS energy: 5.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 255
Temperature: 1.105556
Total energy: -989.567033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.567033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.805681 (E_RNA)
where:
Base-Base interactions energy: -710.710
where: short stacking energy: -275.789
Base-Backbone interact. energy: -0.206
local terms energy: -279.889518
where:
bonds (distance) C4'-P energy: -52.191
bonds (distance) P-C4' energy: -53.406
flat angles C4'-P-C4' energy: -64.660
flat angles P-C4'-P energy: -35.555
tors. eta vs tors. theta energy: -74.078
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 255
Temperature: 1.166667
Total energy: -954.815719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.815719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.891110 (E_RNA)
where:
Base-Base interactions energy: -691.215
where: short stacking energy: -259.468
Base-Backbone interact. energy: -0.924
local terms energy: -264.752117
where:
bonds (distance) C4'-P energy: -48.379
bonds (distance) P-C4' energy: -53.498
flat angles C4'-P-C4' energy: -58.381
flat angles P-C4'-P energy: -37.670
tors. eta vs tors. theta energy: -66.823
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 255
Temperature: 1.227778
Total energy: -993.078411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.078411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.795297 (E_RNA)
where:
Base-Base interactions energy: -709.029
where: short stacking energy: -262.614
Base-Backbone interact. energy: 0.951
local terms energy: -289.717087
where:
bonds (distance) C4'-P energy: -50.408
bonds (distance) P-C4' energy: -55.558
flat angles C4'-P-C4' energy: -58.370
flat angles P-C4'-P energy: -45.080
tors. eta vs tors. theta energy: -80.300
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: 9, replica: 8
=====================================
Write number: 255
Temperature: 1.288889
Total energy: -865.288616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.288616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.165482 (E_RNA)
where:
Base-Base interactions energy: -624.882
where: short stacking energy: -235.354
Base-Backbone interact. energy: 0.526
local terms energy: -243.809837
where:
bonds (distance) C4'-P energy: -45.302
bonds (distance) P-C4' energy: -51.627
flat angles C4'-P-C4' energy: -54.335
flat angles P-C4'-P energy: -32.301
tors. eta vs tors. theta energy: -60.245
Dist. restrs. and SS energy: 2.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -835.966572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.966572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.960539 (E_RNA)
where:
Base-Base interactions energy: -617.427
where: short stacking energy: -235.045
Base-Backbone interact. energy: -0.316
local terms energy: -234.217611
where:
bonds (distance) C4'-P energy: -46.508
bonds (distance) P-C4' energy: -50.273
flat angles C4'-P-C4' energy: -52.368
flat angles P-C4'-P energy: -25.767
tors. eta vs tors. theta energy: -59.302
Dist. restrs. and SS energy: 15.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 256
Temperature: 0.800000
Total energy: -1160.112749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.112749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.413743 (E_RNA)
where:
Base-Base interactions energy: -841.212
where: short stacking energy: -320.380
Base-Backbone interact. energy: -0.871
local terms energy: -318.330264
where:
bonds (distance) C4'-P energy: -58.679
bonds (distance) P-C4' energy: -60.100
flat angles C4'-P-C4' energy: -64.204
flat angles P-C4'-P energy: -46.303
tors. eta vs tors. theta energy: -89.043
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 256
Temperature: 0.861111
Total energy: -1107.458573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.458573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.814824 (E_RNA)
where:
Base-Base interactions energy: -782.846
where: short stacking energy: -314.544
Base-Backbone interact. energy: 0.836
local terms energy: -325.804666
where:
bonds (distance) C4'-P energy: -58.916
bonds (distance) P-C4' energy: -59.977
flat angles C4'-P-C4' energy: -68.292
flat angles P-C4'-P energy: -51.389
tors. eta vs tors. theta energy: -87.231
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: 9
=====================================
Write number: 256
Temperature: 0.922222
Total energy: -1100.117655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.117655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.766577 (E_RNA)
where:
Base-Base interactions energy: -804.995
where: short stacking energy: -303.897
Base-Backbone interact. energy: -0.164
local terms energy: -295.608254
where:
bonds (distance) C4'-P energy: -45.343
bonds (distance) P-C4' energy: -62.015
flat angles C4'-P-C4' energy: -67.945
flat angles P-C4'-P energy: -40.128
tors. eta vs tors. theta energy: -80.178
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 256
Temperature: 0.983333
Total energy: -1048.959173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.959173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.554032 (E_RNA)
where:
Base-Base interactions energy: -755.556
where: short stacking energy: -285.577
Base-Backbone interact. energy: -0.424
local terms energy: -293.573740
where:
bonds (distance) C4'-P energy: -49.645
bonds (distance) P-C4' energy: -63.314
flat angles C4'-P-C4' energy: -62.798
flat angles P-C4'-P energy: -36.440
tors. eta vs tors. theta energy: -81.377
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: 3
=====================================
Write number: 256
Temperature: 1.044444
Total energy: -1022.020574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.020574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.528069 (E_RNA)
where:
Base-Base interactions energy: -739.938
where: short stacking energy: -274.357
Base-Backbone interact. energy: 7.589
local terms energy: -293.178447
where:
bonds (distance) C4'-P energy: -53.342
bonds (distance) P-C4' energy: -55.950
flat angles C4'-P-C4' energy: -62.390
flat angles P-C4'-P energy: -44.748
tors. eta vs tors. theta energy: -76.748
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: 6, replica: 2
=====================================
Write number: 256
Temperature: 1.105556
Total energy: -1005.247387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.247387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.137342 (E_RNA)
where:
Base-Base interactions energy: -732.300
where: short stacking energy: -279.319
Base-Backbone interact. energy: -0.102
local terms energy: -273.735309
where:
bonds (distance) C4'-P energy: -54.066
bonds (distance) P-C4' energy: -47.592
flat angles C4'-P-C4' energy: -60.216
flat angles P-C4'-P energy: -36.150
tors. eta vs tors. theta energy: -75.711
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 256
Temperature: 1.166667
Total energy: -984.035507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.035507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.792276 (E_RNA)
where:
Base-Base interactions energy: -707.182
where: short stacking energy: -280.485
Base-Backbone interact. energy: 1.151
local terms energy: -282.761248
where:
bonds (distance) C4'-P energy: -46.867
bonds (distance) P-C4' energy: -54.559
flat angles C4'-P-C4' energy: -60.103
flat angles P-C4'-P energy: -41.726
tors. eta vs tors. theta energy: -79.508
Dist. restrs. and SS energy: 4.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 256
Temperature: 1.227778
Total energy: -954.430181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.430181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.729049 (E_RNA)
where:
Base-Base interactions energy: -693.559
where: short stacking energy: -270.492
Base-Backbone interact. energy: 0.207
local terms energy: -263.377518
where:
bonds (distance) C4'-P energy: -43.373
bonds (distance) P-C4' energy: -44.399
flat angles C4'-P-C4' energy: -60.378
flat angles P-C4'-P energy: -40.255
tors. eta vs tors. theta energy: -74.973
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 256
Temperature: 1.288889
Total energy: -834.768501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.768501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.004585 (E_RNA)
where:
Base-Base interactions energy: -616.086
where: short stacking energy: -245.895
Base-Backbone interact. energy: 9.053
local terms energy: -240.971500
where:
bonds (distance) C4'-P energy: -52.468
bonds (distance) P-C4' energy: -48.591
flat angles C4'-P-C4' energy: -53.381
flat angles P-C4'-P energy: -19.012
tors. eta vs tors. theta energy: -67.520
Dist. restrs. and SS energy: 13.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -846.600358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.600358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.583299 (E_RNA)
where:
Base-Base interactions energy: -618.275
where: short stacking energy: -234.725
Base-Backbone interact. energy: -1.486
local terms energy: -232.821737
where:
bonds (distance) C4'-P energy: -44.809
bonds (distance) P-C4' energy: -49.189
flat angles C4'-P-C4' energy: -50.937
flat angles P-C4'-P energy: -28.521
tors. eta vs tors. theta energy: -59.366
Dist. restrs. and SS energy: 5.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 257
Temperature: 0.800000
Total energy: -1156.453586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.453586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.957349 (E_RNA)
where:
Base-Base interactions energy: -835.367
where: short stacking energy: -316.932
Base-Backbone interact. energy: 1.473
local terms energy: -323.063625
where:
bonds (distance) C4'-P energy: -59.673
bonds (distance) P-C4' energy: -56.219
flat angles C4'-P-C4' energy: -70.711
flat angles P-C4'-P energy: -46.116
tors. eta vs tors. theta energy: -90.345
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: 2, replica: 4
=====================================
Write number: 257
Temperature: 0.861111
Total energy: -1126.564203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.564203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.831741 (E_RNA)
where:
Base-Base interactions energy: -806.490
where: short stacking energy: -313.578
Base-Backbone interact. energy: -2.052
local terms energy: -318.289296
where:
bonds (distance) C4'-P energy: -57.268
bonds (distance) P-C4' energy: -57.704
flat angles C4'-P-C4' energy: -70.012
flat angles P-C4'-P energy: -45.133
tors. eta vs tors. theta energy: -88.173
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 257
Temperature: 0.922222
Total energy: -1098.787756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.787756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.178547 (E_RNA)
where:
Base-Base interactions energy: -791.658
where: short stacking energy: -295.247
Base-Backbone interact. energy: -0.744
local terms energy: -306.776752
where:
bonds (distance) C4'-P energy: -54.989
bonds (distance) P-C4' energy: -52.174
flat angles C4'-P-C4' energy: -69.951
flat angles P-C4'-P energy: -54.662
tors. eta vs tors. theta energy: -75.000
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: 3
=====================================
Write number: 257
Temperature: 0.983333
Total energy: -1036.600490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.600490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.100892 (E_RNA)
where:
Base-Base interactions energy: -737.704
where: short stacking energy: -276.872
Base-Backbone interact. energy: -0.103
local terms energy: -300.293532
where:
bonds (distance) C4'-P energy: -56.690
bonds (distance) P-C4' energy: -53.366
flat angles C4'-P-C4' energy: -65.267
flat angles P-C4'-P energy: -46.147
tors. eta vs tors. theta energy: -78.823
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: 1
=====================================
Write number: 257
Temperature: 1.044444
Total energy: -1034.688160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.688160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.082938 (E_RNA)
where:
Base-Base interactions energy: -744.086
where: short stacking energy: -288.717
Base-Backbone interact. energy: -1.345
local terms energy: -290.652448
where:
bonds (distance) C4'-P energy: -58.536
bonds (distance) P-C4' energy: -47.881
flat angles C4'-P-C4' energy: -64.375
flat angles P-C4'-P energy: -41.388
tors. eta vs tors. theta energy: -78.473
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 257
Temperature: 1.105556
Total energy: -1001.932216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.932216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.090226 (E_RNA)
where:
Base-Base interactions energy: -722.431
where: short stacking energy: -270.772
Base-Backbone interact. energy: 1.387
local terms energy: -284.046881
where:
bonds (distance) C4'-P energy: -48.643
bonds (distance) P-C4' energy: -54.890
flat angles C4'-P-C4' energy: -65.303
flat angles P-C4'-P energy: -33.449
tors. eta vs tors. theta energy: -81.762
Dist. restrs. and SS energy: 3.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 257
Temperature: 1.166667
Total energy: -973.559502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.559502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.989857 (E_RNA)
where:
Base-Base interactions energy: -709.536
where: short stacking energy: -272.738
Base-Backbone interact. energy: -1.777
local terms energy: -263.677384
where:
bonds (distance) C4'-P energy: -45.795
bonds (distance) P-C4' energy: -47.227
flat angles C4'-P-C4' energy: -53.777
flat angles P-C4'-P energy: -38.553
tors. eta vs tors. theta energy: -78.325
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: 8, replica: 8
=====================================
Write number: 257
Temperature: 1.227778
Total energy: -898.692108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.692108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.845324 (E_RNA)
where:
Base-Base interactions energy: -630.372
where: short stacking energy: -231.488
Base-Backbone interact. energy: -0.945
local terms energy: -270.528212
where:
bonds (distance) C4'-P energy: -57.129
bonds (distance) P-C4' energy: -57.875
flat angles C4'-P-C4' energy: -51.510
flat angles P-C4'-P energy: -37.106
tors. eta vs tors. theta energy: -66.908
Dist. restrs. and SS energy: 3.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 257
Temperature: 1.288889
Total energy: -903.929432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.929432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.697959 (E_RNA)
where:
Base-Base interactions energy: -663.488
where: short stacking energy: -254.673
Base-Backbone interact. energy: -2.091
local terms energy: -241.118196
where:
bonds (distance) C4'-P energy: -39.218
bonds (distance) P-C4' energy: -54.036
flat angles C4'-P-C4' energy: -46.675
flat angles P-C4'-P energy: -37.760
tors. eta vs tors. theta energy: -63.429
Dist. restrs. and SS energy: 2.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -864.306355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.306355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.627885 (E_RNA)
where:
Base-Base interactions energy: -633.993
where: short stacking energy: -253.125
Base-Backbone interact. energy: -1.617
local terms energy: -232.017370
where:
bonds (distance) C4'-P energy: -39.123
bonds (distance) P-C4' energy: -32.435
flat angles C4'-P-C4' energy: -53.115
flat angles P-C4'-P energy: -41.003
tors. eta vs tors. theta energy: -66.341
Dist. restrs. and SS energy: 3.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 258
Temperature: 0.800000
Total energy: -1157.994129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.994129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.380362 (E_RNA)
where:
Base-Base interactions energy: -845.859
where: short stacking energy: -328.567
Base-Backbone interact. energy: 0.266
local terms energy: -312.788119
where:
bonds (distance) C4'-P energy: -55.313
bonds (distance) P-C4' energy: -61.207
flat angles C4'-P-C4' energy: -64.650
flat angles P-C4'-P energy: -43.495
tors. eta vs tors. theta energy: -88.124
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: 4
=====================================
Write number: 258
Temperature: 0.861111
Total energy: -1100.520711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.520711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.131454 (E_RNA)
where:
Base-Base interactions energy: -797.276
where: short stacking energy: -305.550
Base-Backbone interact. energy: -1.627
local terms energy: -302.228284
where:
bonds (distance) C4'-P energy: -55.210
bonds (distance) P-C4' energy: -57.190
flat angles C4'-P-C4' energy: -59.417
flat angles P-C4'-P energy: -49.043
tors. eta vs tors. theta energy: -81.368
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: 9
=====================================
Write number: 258
Temperature: 0.922222
Total energy: -1104.717997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.717997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.496580 (E_RNA)
where:
Base-Base interactions energy: -798.974
where: short stacking energy: -299.275
Base-Backbone interact. energy: -1.739
local terms energy: -304.783326
where:
bonds (distance) C4'-P energy: -53.648
bonds (distance) P-C4' energy: -58.417
flat angles C4'-P-C4' energy: -62.381
flat angles P-C4'-P energy: -46.192
tors. eta vs tors. theta energy: -84.144
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 258
Temperature: 0.983333
Total energy: -1044.612181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.612181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.574706 (E_RNA)
where:
Base-Base interactions energy: -740.115
where: short stacking energy: -289.234
Base-Backbone interact. energy: -1.280
local terms energy: -304.180056
where:
bonds (distance) C4'-P energy: -62.241
bonds (distance) P-C4' energy: -60.443
flat angles C4'-P-C4' energy: -59.529
flat angles P-C4'-P energy: -41.061
tors. eta vs tors. theta energy: -80.905
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: 5, replica: 1
=====================================
Write number: 258
Temperature: 1.044444
Total energy: -1030.113823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.113823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.238244 (E_RNA)
where:
Base-Base interactions energy: -750.427
where: short stacking energy: -274.566
Base-Backbone interact. energy: 2.706
local terms energy: -283.517537
where:
bonds (distance) C4'-P energy: -51.055
bonds (distance) P-C4' energy: -54.961
flat angles C4'-P-C4' energy: -61.000
flat angles P-C4'-P energy: -45.160
tors. eta vs tors. theta energy: -71.341
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 258
Temperature: 1.105556
Total energy: -989.430967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.430967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.147582 (E_RNA)
where:
Base-Base interactions energy: -717.533
where: short stacking energy: -267.171
Base-Backbone interact. energy: 0.402
local terms energy: -276.015591
where:
bonds (distance) C4'-P energy: -54.830
bonds (distance) P-C4' energy: -48.721
flat angles C4'-P-C4' energy: -56.047
flat angles P-C4'-P energy: -41.861
tors. eta vs tors. theta energy: -74.556
Dist. restrs. and SS energy: 3.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 258
Temperature: 1.166667
Total energy: -950.325033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.325033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.978259 (E_RNA)
where:
Base-Base interactions energy: -702.784
where: short stacking energy: -273.490
Base-Backbone interact. energy: 2.224
local terms energy: -252.418761
where:
bonds (distance) C4'-P energy: -52.574
bonds (distance) P-C4' energy: -46.125
flat angles C4'-P-C4' energy: -48.792
flat angles P-C4'-P energy: -38.022
tors. eta vs tors. theta energy: -66.906
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 258
Temperature: 1.227778
Total energy: -886.515235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.515235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.425683 (E_RNA)
where:
Base-Base interactions energy: -643.379
where: short stacking energy: -247.832
Base-Backbone interact. energy: 1.506
local terms energy: -251.552252
where:
bonds (distance) C4'-P energy: -50.287
bonds (distance) P-C4' energy: -43.048
flat angles C4'-P-C4' energy: -55.594
flat angles P-C4'-P energy: -39.753
tors. eta vs tors. theta energy: -62.870
Dist. restrs. and SS energy: 6.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 258
Temperature: 1.288889
Total energy: -883.503140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.503140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.822867 (E_RNA)
where:
Base-Base interactions energy: -662.626
where: short stacking energy: -255.991
Base-Backbone interact. energy: 6.061
local terms energy: -235.257448
where:
bonds (distance) C4'-P energy: -36.054
bonds (distance) P-C4' energy: -52.789
flat angles C4'-P-C4' energy: -55.598
flat angles P-C4'-P energy: -29.634
tors. eta vs tors. theta energy: -61.182
Dist. restrs. and SS energy: 8.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -865.573531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.573531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.121427 (E_RNA)
where:
Base-Base interactions energy: -636.903
where: short stacking energy: -237.588
Base-Backbone interact. energy: -0.670
local terms energy: -231.547877
where:
bonds (distance) C4'-P energy: -39.241
bonds (distance) P-C4' energy: -48.414
flat angles C4'-P-C4' energy: -51.275
flat angles P-C4'-P energy: -32.318
tors. eta vs tors. theta energy: -60.301
Dist. restrs. and SS energy: 3.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 259
Temperature: 0.800000
Total energy: -1144.666372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.666372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.054735 (E_RNA)
where:
Base-Base interactions energy: -831.199
where: short stacking energy: -318.176
Base-Backbone interact. energy: -2.836
local terms energy: -311.019475
where:
bonds (distance) C4'-P energy: -58.360
bonds (distance) P-C4' energy: -63.911
flat angles C4'-P-C4' energy: -58.430
flat angles P-C4'-P energy: -42.295
tors. eta vs tors. theta energy: -88.024
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 259
Temperature: 0.861111
Total energy: -1134.527606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.527606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.726898 (E_RNA)
where:
Base-Base interactions energy: -816.012
where: short stacking energy: -305.606
Base-Backbone interact. energy: 2.251
local terms energy: -320.965715
where:
bonds (distance) C4'-P energy: -58.154
bonds (distance) P-C4' energy: -66.688
flat angles C4'-P-C4' energy: -66.738
flat angles P-C4'-P energy: -47.257
tors. eta vs tors. theta energy: -82.129
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 259
Temperature: 0.922222
Total energy: -1090.449542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.449542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.922506 (E_RNA)
where:
Base-Base interactions energy: -786.422
where: short stacking energy: -303.469
Base-Backbone interact. energy: 0.364
local terms energy: -304.864706
where:
bonds (distance) C4'-P energy: -55.796
bonds (distance) P-C4' energy: -57.887
flat angles C4'-P-C4' energy: -64.177
flat angles P-C4'-P energy: -45.513
tors. eta vs tors. theta energy: -81.492
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 259
Temperature: 0.983333
Total energy: -1027.353706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.353706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.256449 (E_RNA)
where:
Base-Base interactions energy: -723.625
where: short stacking energy: -282.425
Base-Backbone interact. energy: -1.595
local terms energy: -303.037137
where:
bonds (distance) C4'-P energy: -56.757
bonds (distance) P-C4' energy: -61.170
flat angles C4'-P-C4' energy: -63.246
flat angles P-C4'-P energy: -42.546
tors. eta vs tors. theta energy: -79.318
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: 5, replica: 1
=====================================
Write number: 259
Temperature: 1.044444
Total energy: -1001.336658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.336658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.664276 (E_RNA)
where:
Base-Base interactions energy: -723.107
where: short stacking energy: -263.511
Base-Backbone interact. energy: -0.607
local terms energy: -278.949978
where:
bonds (distance) C4'-P energy: -51.379
bonds (distance) P-C4' energy: -61.842
flat angles C4'-P-C4' energy: -52.654
flat angles P-C4'-P energy: -40.084
tors. eta vs tors. theta energy: -72.991
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 259
Temperature: 1.105556
Total energy: -1004.405096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.405096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.724259 (E_RNA)
where:
Base-Base interactions energy: -718.848
where: short stacking energy: -277.171
Base-Backbone interact. energy: -1.100
local terms energy: -287.776510
where:
bonds (distance) C4'-P energy: -48.942
bonds (distance) P-C4' energy: -59.078
flat angles C4'-P-C4' energy: -64.728
flat angles P-C4'-P energy: -36.368
tors. eta vs tors. theta energy: -78.661
Dist. restrs. and SS energy: 3.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 259
Temperature: 1.166667
Total energy: -959.022081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.022081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.387443 (E_RNA)
where:
Base-Base interactions energy: -697.358
where: short stacking energy: -261.463
Base-Backbone interact. energy: 0.245
local terms energy: -262.274383
where:
bonds (distance) C4'-P energy: -48.681
bonds (distance) P-C4' energy: -52.656
flat angles C4'-P-C4' energy: -58.060
flat angles P-C4'-P energy: -36.405
tors. eta vs tors. theta energy: -66.472
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 259
Temperature: 1.227778
Total energy: -866.770368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.770368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.706944 (E_RNA)
where:
Base-Base interactions energy: -608.366
where: short stacking energy: -229.465
Base-Backbone interact. energy: 0.117
local terms energy: -272.457795
where:
bonds (distance) C4'-P energy: -60.821
bonds (distance) P-C4' energy: -59.014
flat angles C4'-P-C4' energy: -50.452
flat angles P-C4'-P energy: -35.522
tors. eta vs tors. theta energy: -66.649
Dist. restrs. and SS energy: 13.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 259
Temperature: 1.288889
Total energy: -890.634471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.634471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.263789 (E_RNA)
where:
Base-Base interactions energy: -646.897
where: short stacking energy: -242.315
Base-Backbone interact. energy: -1.922
local terms energy: -247.444462
where:
bonds (distance) C4'-P energy: -48.350
bonds (distance) P-C4' energy: -55.158
flat angles C4'-P-C4' energy: -55.791
flat angles P-C4'-P energy: -29.997
tors. eta vs tors. theta energy: -58.149
Dist. restrs. and SS energy: 5.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -853.599956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.599956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.246736 (E_RNA)
where:
Base-Base interactions energy: -639.815
where: short stacking energy: -238.660
Base-Backbone interact. energy: -0.300
local terms energy: -220.131628
where:
bonds (distance) C4'-P energy: -38.199
bonds (distance) P-C4' energy: -39.926
flat angles C4'-P-C4' energy: -51.920
flat angles P-C4'-P energy: -30.206
tors. eta vs tors. theta energy: -59.881
Dist. restrs. and SS energy: 6.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 260
Temperature: 0.800000
Total energy: -1156.356059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.356059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.599236 (E_RNA)
where:
Base-Base interactions energy: -839.744
where: short stacking energy: -318.754
Base-Backbone interact. energy: -2.069
local terms energy: -314.785948
where:
bonds (distance) C4'-P energy: -61.936
bonds (distance) P-C4' energy: -57.317
flat angles C4'-P-C4' energy: -64.428
flat angles P-C4'-P energy: -41.109
tors. eta vs tors. theta energy: -89.996
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 260
Temperature: 0.861111
Total energy: -1120.627487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.047548 (E_RNA)
where:
Base-Base interactions energy: -809.487
where: short stacking energy: -302.629
Base-Backbone interact. energy: 1.964
local terms energy: -313.524721
where:
bonds (distance) C4'-P energy: -61.137
bonds (distance) P-C4' energy: -59.190
flat angles C4'-P-C4' energy: -71.173
flat angles P-C4'-P energy: -39.450
tors. eta vs tors. theta energy: -82.575
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 260
Temperature: 0.922222
Total energy: -1096.061770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.061770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.747420 (E_RNA)
where:
Base-Base interactions energy: -792.246
where: short stacking energy: -313.913
Base-Backbone interact. energy: -0.800
local terms energy: -303.701649
where:
bonds (distance) C4'-P energy: -59.493
bonds (distance) P-C4' energy: -53.890
flat angles C4'-P-C4' energy: -59.488
flat angles P-C4'-P energy: -44.616
tors. eta vs tors. theta energy: -86.215
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 260
Temperature: 0.983333
Total energy: -1024.269143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.269143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.909086 (E_RNA)
where:
Base-Base interactions energy: -728.439
where: short stacking energy: -295.451
Base-Backbone interact. energy: -1.472
local terms energy: -298.998100
where:
bonds (distance) C4'-P energy: -56.891
bonds (distance) P-C4' energy: -54.464
flat angles C4'-P-C4' energy: -67.360
flat angles P-C4'-P energy: -37.142
tors. eta vs tors. theta energy: -83.141
Dist. restrs. and SS energy: 4.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 260
Temperature: 1.044444
Total energy: -1040.042769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.042769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.454821 (E_RNA)
where:
Base-Base interactions energy: -747.902
where: short stacking energy: -271.964
Base-Backbone interact. energy: -0.346
local terms energy: -296.207063
where:
bonds (distance) C4'-P energy: -56.444
bonds (distance) P-C4' energy: -61.363
flat angles C4'-P-C4' energy: -55.142
flat angles P-C4'-P energy: -49.097
tors. eta vs tors. theta energy: -74.161
Dist. restrs. and SS energy: 4.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 260
Temperature: 1.105556
Total energy: -1012.335896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.335896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.520123 (E_RNA)
where:
Base-Base interactions energy: -735.217
where: short stacking energy: -279.533
Base-Backbone interact. energy: 7.529
local terms energy: -285.832239
where:
bonds (distance) C4'-P energy: -58.148
bonds (distance) P-C4' energy: -51.114
flat angles C4'-P-C4' energy: -63.602
flat angles P-C4'-P energy: -37.923
tors. eta vs tors. theta energy: -75.045
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 260
Temperature: 1.166667
Total energy: -904.805752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.805752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.238687 (E_RNA)
where:
Base-Base interactions energy: -640.511
where: short stacking energy: -239.473
Base-Backbone interact. energy: -0.957
local terms energy: -267.770816
where:
bonds (distance) C4'-P energy: -43.385
bonds (distance) P-C4' energy: -66.879
flat angles C4'-P-C4' energy: -63.714
flat angles P-C4'-P energy: -26.474
tors. eta vs tors. theta energy: -67.319
Dist. restrs. and SS energy: 4.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 260
Temperature: 1.227778
Total energy: -952.158578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.158578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.799392 (E_RNA)
where:
Base-Base interactions energy: -681.664
where: short stacking energy: -264.700
Base-Backbone interact. energy: -1.835
local terms energy: -273.299893
where:
bonds (distance) C4'-P energy: -58.477
bonds (distance) P-C4' energy: -45.438
flat angles C4'-P-C4' energy: -63.459
flat angles P-C4'-P energy: -34.610
tors. eta vs tors. theta energy: -71.315
Dist. restrs. and SS energy: 4.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 260
Temperature: 1.288889
Total energy: -894.518457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.518457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.259485 (E_RNA)
where:
Base-Base interactions energy: -649.359
where: short stacking energy: -244.489
Base-Backbone interact. energy: -0.732
local terms energy: -247.168230
where:
bonds (distance) C4'-P energy: -41.341
bonds (distance) P-C4' energy: -47.855
flat angles C4'-P-C4' energy: -53.399
flat angles P-C4'-P energy: -35.498
tors. eta vs tors. theta energy: -69.074
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: 10, replica: 7
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -849.989241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.989241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.197599 (E_RNA)
where:
Base-Base interactions energy: -628.856
where: short stacking energy: -238.493
Base-Backbone interact. energy: 0.838
local terms energy: -229.179397
where:
bonds (distance) C4'-P energy: -42.789
bonds (distance) P-C4' energy: -33.763
flat angles C4'-P-C4' energy: -56.222
flat angles P-C4'-P energy: -33.019
tors. eta vs tors. theta energy: -63.387
Dist. restrs. and SS energy: 7.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 261
Temperature: 0.800000
Total energy: -1140.384635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.384635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.245691 (E_RNA)
where:
Base-Base interactions energy: -811.723
where: short stacking energy: -299.824
Base-Backbone interact. energy: -1.000
local terms energy: -328.521954
where:
bonds (distance) C4'-P energy: -62.080
bonds (distance) P-C4' energy: -65.238
flat angles C4'-P-C4' energy: -69.973
flat angles P-C4'-P energy: -45.986
tors. eta vs tors. theta energy: -85.245
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 261
Temperature: 0.861111
Total energy: -1140.804858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.804858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.033827 (E_RNA)
where:
Base-Base interactions energy: -826.505
where: short stacking energy: -320.224
Base-Backbone interact. energy: 0.765
local terms energy: -315.294117
where:
bonds (distance) C4'-P energy: -54.911
bonds (distance) P-C4' energy: -61.684
flat angles C4'-P-C4' energy: -65.823
flat angles P-C4'-P energy: -43.746
tors. eta vs tors. theta energy: -89.130
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 261
Temperature: 0.922222
Total energy: -1091.981333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.981333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.618759 (E_RNA)
where:
Base-Base interactions energy: -784.439
where: short stacking energy: -307.575
Base-Backbone interact. energy: -1.154
local terms energy: -307.026141
where:
bonds (distance) C4'-P energy: -60.102
bonds (distance) P-C4' energy: -53.789
flat angles C4'-P-C4' energy: -64.683
flat angles P-C4'-P energy: -41.560
tors. eta vs tors. theta energy: -86.893
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 261
Temperature: 0.983333
Total energy: -1036.472357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.472357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.530308 (E_RNA)
where:
Base-Base interactions energy: -753.373
where: short stacking energy: -279.484
Base-Backbone interact. energy: 1.448
local terms energy: -287.605855
where:
bonds (distance) C4'-P energy: -53.555
bonds (distance) P-C4' energy: -50.892
flat angles C4'-P-C4' energy: -65.782
flat angles P-C4'-P energy: -40.635
tors. eta vs tors. theta energy: -76.742
Dist. restrs. and SS energy: 3.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 261
Temperature: 1.044444
Total energy: -1001.771679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.771679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.387055 (E_RNA)
where:
Base-Base interactions energy: -715.222
where: short stacking energy: -283.106
Base-Backbone interact. energy: 3.870
local terms energy: -297.034585
where:
bonds (distance) C4'-P energy: -61.746
bonds (distance) P-C4' energy: -57.190
flat angles C4'-P-C4' energy: -61.688
flat angles P-C4'-P energy: -42.068
tors. eta vs tors. theta energy: -74.342
Dist. restrs. and SS energy: 6.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 261
Temperature: 1.105556
Total energy: -1004.485500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.485500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.071824 (E_RNA)
where:
Base-Base interactions energy: -712.189
where: short stacking energy: -268.313
Base-Backbone interact. energy: -0.114
local terms energy: -293.768314
where:
bonds (distance) C4'-P energy: -45.282
bonds (distance) P-C4' energy: -61.878
flat angles C4'-P-C4' energy: -65.508
flat angles P-C4'-P energy: -42.301
tors. eta vs tors. theta energy: -78.800
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: 7, replica: 8
=====================================
Write number: 261
Temperature: 1.166667
Total energy: -917.433953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.433953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.708534 (E_RNA)
where:
Base-Base interactions energy: -649.778
where: short stacking energy: -253.663
Base-Backbone interact. energy: -0.455
local terms energy: -271.475423
where:
bonds (distance) C4'-P energy: -54.622
bonds (distance) P-C4' energy: -54.222
flat angles C4'-P-C4' energy: -63.185
flat angles P-C4'-P energy: -34.737
tors. eta vs tors. theta energy: -64.709
Dist. restrs. and SS energy: 4.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 261
Temperature: 1.227778
Total energy: -949.218798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.218798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.290611 (E_RNA)
where:
Base-Base interactions energy: -684.534
where: short stacking energy: -253.846
Base-Backbone interact. energy: 0.374
local terms energy: -267.130935
where:
bonds (distance) C4'-P energy: -57.188
bonds (distance) P-C4' energy: -55.752
flat angles C4'-P-C4' energy: -55.558
flat angles P-C4'-P energy: -27.970
tors. eta vs tors. theta energy: -70.662
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: 10
=====================================
Write number: 261
Temperature: 1.288889
Total energy: -883.311666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.311666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.294130 (E_RNA)
where:
Base-Base interactions energy: -659.355
where: short stacking energy: -244.993
Base-Backbone interact. energy: 0.968
local terms energy: -226.906953
where:
bonds (distance) C4'-P energy: -49.459
bonds (distance) P-C4' energy: -28.749
flat angles C4'-P-C4' energy: -44.088
flat angles P-C4'-P energy: -38.481
tors. eta vs tors. theta energy: -66.130
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -850.832560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.832560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.171163 (E_RNA)
where:
Base-Base interactions energy: -609.908
where: short stacking energy: -233.225
Base-Backbone interact. energy: -0.232
local terms energy: -245.031319
where:
bonds (distance) C4'-P energy: -50.799
bonds (distance) P-C4' energy: -58.425
flat angles C4'-P-C4' energy: -43.364
flat angles P-C4'-P energy: -33.935
tors. eta vs tors. theta energy: -58.508
Dist. restrs. and SS energy: 4.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 262
Temperature: 0.800000
Total energy: -1142.609643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.609643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.814742 (E_RNA)
where:
Base-Base interactions energy: -820.446
where: short stacking energy: -316.716
Base-Backbone interact. energy: -0.567
local terms energy: -321.801408
where:
bonds (distance) C4'-P energy: -57.338
bonds (distance) P-C4' energy: -65.699
flat angles C4'-P-C4' energy: -68.033
flat angles P-C4'-P energy: -44.678
tors. eta vs tors. theta energy: -86.053
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 262
Temperature: 0.861111
Total energy: -1132.688788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.688788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.061915 (E_RNA)
where:
Base-Base interactions energy: -824.129
where: short stacking energy: -304.985
Base-Backbone interact. energy: -0.765
local terms energy: -308.167327
where:
bonds (distance) C4'-P energy: -59.046
bonds (distance) P-C4' energy: -62.722
flat angles C4'-P-C4' energy: -62.112
flat angles P-C4'-P energy: -41.107
tors. eta vs tors. theta energy: -83.180
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: 6
=====================================
Write number: 262
Temperature: 0.922222
Total energy: -1072.846781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.846781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.104576 (E_RNA)
where:
Base-Base interactions energy: -770.907
where: short stacking energy: -287.116
Base-Backbone interact. energy: -3.585
local terms energy: -301.612599
where:
bonds (distance) C4'-P energy: -47.947
bonds (distance) P-C4' energy: -60.003
flat angles C4'-P-C4' energy: -65.680
flat angles P-C4'-P energy: -43.760
tors. eta vs tors. theta energy: -84.223
Dist. restrs. and SS energy: 3.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 262
Temperature: 0.983333
Total energy: -1056.562167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.562167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.122347 (E_RNA)
where:
Base-Base interactions energy: -760.305
where: short stacking energy: -291.909
Base-Backbone interact. energy: -0.036
local terms energy: -296.781649
where:
bonds (distance) C4'-P energy: -56.771
bonds (distance) P-C4' energy: -55.664
flat angles C4'-P-C4' energy: -65.719
flat angles P-C4'-P energy: -39.541
tors. eta vs tors. theta energy: -79.086
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 262
Temperature: 1.044444
Total energy: -1014.217826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.217826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.975074 (E_RNA)
where:
Base-Base interactions energy: -727.623
where: short stacking energy: -281.053
Base-Backbone interact. energy: -0.788
local terms energy: -287.563925
where:
bonds (distance) C4'-P energy: -52.859
bonds (distance) P-C4' energy: -60.374
flat angles C4'-P-C4' energy: -58.518
flat angles P-C4'-P energy: -42.752
tors. eta vs tors. theta energy: -73.061
Dist. restrs. and SS energy: 1.757 (S_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: 262
Temperature: 1.105556
Total energy: -1006.118107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.118107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.116816 (E_RNA)
where:
Base-Base interactions energy: -728.201
where: short stacking energy: -281.996
Base-Backbone interact. energy: 0.478
local terms energy: -279.393946
where:
bonds (distance) C4'-P energy: -57.395
bonds (distance) P-C4' energy: -37.483
flat angles C4'-P-C4' energy: -62.330
flat angles P-C4'-P energy: -38.537
tors. eta vs tors. theta energy: -83.649
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 262
Temperature: 1.166667
Total energy: -942.563750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.563750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.033024 (E_RNA)
where:
Base-Base interactions energy: -707.344
where: short stacking energy: -270.707
Base-Backbone interact. energy: 0.433
local terms energy: -238.122485
where:
bonds (distance) C4'-P energy: -41.053
bonds (distance) P-C4' energy: -39.255
flat angles C4'-P-C4' energy: -50.631
flat angles P-C4'-P energy: -34.574
tors. eta vs tors. theta energy: -72.610
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: 8, replica: 8
=====================================
Write number: 262
Temperature: 1.227778
Total energy: -857.422300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.422300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.644741 (E_RNA)
where:
Base-Base interactions energy: -612.893
where: short stacking energy: -231.907
Base-Backbone interact. energy: 1.479
local terms energy: -256.230561
where:
bonds (distance) C4'-P energy: -47.619
bonds (distance) P-C4' energy: -40.728
flat angles C4'-P-C4' energy: -58.723
flat angles P-C4'-P energy: -41.647
tors. eta vs tors. theta energy: -67.514
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: 9, replica: 10
=====================================
Write number: 262
Temperature: 1.288889
Total energy: -883.590303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.590303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.938818 (E_RNA)
where:
Base-Base interactions energy: -652.762
where: short stacking energy: -242.766
Base-Backbone interact. energy: -3.027
local terms energy: -230.150065
where:
bonds (distance) C4'-P energy: -38.776
bonds (distance) P-C4' energy: -42.353
flat angles C4'-P-C4' energy: -48.382
flat angles P-C4'-P energy: -27.446
tors. eta vs tors. theta energy: -73.193
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -861.677158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.677158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.205237 (E_RNA)
where:
Base-Base interactions energy: -613.162
where: short stacking energy: -236.506
Base-Backbone interact. energy: 0.974
local terms energy: -253.016802
where:
bonds (distance) C4'-P energy: -41.762
bonds (distance) P-C4' energy: -62.347
flat angles C4'-P-C4' energy: -53.783
flat angles P-C4'-P energy: -33.827
tors. eta vs tors. theta energy: -61.298
Dist. restrs. and SS energy: 3.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 263
Temperature: 0.800000
Total energy: -1135.863065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.863065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.580558 (E_RNA)
where:
Base-Base interactions energy: -815.324
where: short stacking energy: -310.129
Base-Backbone interact. energy: 0.577
local terms energy: -321.833509
where:
bonds (distance) C4'-P energy: -61.792
bonds (distance) P-C4' energy: -58.281
flat angles C4'-P-C4' energy: -67.190
flat angles P-C4'-P energy: -43.794
tors. eta vs tors. theta energy: -90.777
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: 9
=====================================
Write number: 263
Temperature: 0.861111
Total energy: -1148.939324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.939324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.748815 (E_RNA)
where:
Base-Base interactions energy: -835.753
where: short stacking energy: -316.439
Base-Backbone interact. energy: -0.082
local terms energy: -313.913716
where:
bonds (distance) C4'-P energy: -53.930
bonds (distance) P-C4' energy: -64.889
flat angles C4'-P-C4' energy: -66.188
flat angles P-C4'-P energy: -40.886
tors. eta vs tors. theta energy: -88.022
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 263
Temperature: 0.922222
Total energy: -1067.581694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.581694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.052810 (E_RNA)
where:
Base-Base interactions energy: -766.591
where: short stacking energy: -292.264
Base-Backbone interact. energy: -1.652
local terms energy: -303.809730
where:
bonds (distance) C4'-P energy: -52.549
bonds (distance) P-C4' energy: -62.132
flat angles C4'-P-C4' energy: -65.485
flat angles P-C4'-P energy: -42.326
tors. eta vs tors. theta energy: -81.318
Dist. restrs. and SS energy: 4.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 263
Temperature: 0.983333
Total energy: -1073.198502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.198502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.032079 (E_RNA)
where:
Base-Base interactions energy: -778.455
where: short stacking energy: -298.397
Base-Backbone interact. energy: -0.589
local terms energy: -294.987941
where:
bonds (distance) C4'-P energy: -57.306
bonds (distance) P-C4' energy: -55.337
flat angles C4'-P-C4' energy: -58.428
flat angles P-C4'-P energy: -47.749
tors. eta vs tors. theta energy: -76.169
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 263
Temperature: 1.044444
Total energy: -1022.821396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.821396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.724881 (E_RNA)
where:
Base-Base interactions energy: -732.400
where: short stacking energy: -278.158
Base-Backbone interact. energy: -2.637
local terms energy: -291.688219
where:
bonds (distance) C4'-P energy: -55.121
bonds (distance) P-C4' energy: -51.807
flat angles C4'-P-C4' energy: -63.326
flat angles P-C4'-P energy: -43.911
tors. eta vs tors. theta energy: -77.523
Dist. restrs. and SS energy: 3.903 (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: 2
=====================================
Write number: 263
Temperature: 1.105556
Total energy: -961.336843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.336843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.691281 (E_RNA)
where:
Base-Base interactions energy: -703.149
where: short stacking energy: -259.499
Base-Backbone interact. energy: -2.652
local terms energy: -260.890619
where:
bonds (distance) C4'-P energy: -50.834
bonds (distance) P-C4' energy: -42.501
flat angles C4'-P-C4' energy: -64.757
flat angles P-C4'-P energy: -38.337
tors. eta vs tors. theta energy: -64.462
Dist. restrs. and SS energy: 5.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 263
Temperature: 1.166667
Total energy: -973.580682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.580682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.509135 (E_RNA)
where:
Base-Base interactions energy: -701.618
where: short stacking energy: -269.165
Base-Backbone interact. energy: 3.367
local terms energy: -277.258299
where:
bonds (distance) C4'-P energy: -55.558
bonds (distance) P-C4' energy: -49.710
flat angles C4'-P-C4' energy: -64.953
flat angles P-C4'-P energy: -38.835
tors. eta vs tors. theta energy: -68.202
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: 10
=====================================
Write number: 263
Temperature: 1.227778
Total energy: -938.108305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.108305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.411251 (E_RNA)
where:
Base-Base interactions energy: -668.834
where: short stacking energy: -245.502
Base-Backbone interact. energy: -1.251
local terms energy: -269.326282
where:
bonds (distance) C4'-P energy: -51.758
bonds (distance) P-C4' energy: -52.515
flat angles C4'-P-C4' energy: -61.306
flat angles P-C4'-P energy: -36.769
tors. eta vs tors. theta energy: -66.977
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 263
Temperature: 1.288889
Total energy: -849.984202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.984202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.823984 (E_RNA)
where:
Base-Base interactions energy: -604.965
where: short stacking energy: -236.812
Base-Backbone interact. energy: 2.167
local terms energy: -255.025342
where:
bonds (distance) C4'-P energy: -46.970
bonds (distance) P-C4' energy: -48.686
flat angles C4'-P-C4' energy: -60.418
flat angles P-C4'-P energy: -35.654
tors. eta vs tors. theta energy: -63.297
Dist. restrs. and SS energy: 7.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -894.512889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.512889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.745851 (E_RNA)
where:
Base-Base interactions energy: -659.521
where: short stacking energy: -248.412
Base-Backbone interact. energy: 2.717
local terms energy: -241.941952
where:
bonds (distance) C4'-P energy: -42.248
bonds (distance) P-C4' energy: -45.186
flat angles C4'-P-C4' energy: -44.956
flat angles P-C4'-P energy: -38.509
tors. eta vs tors. theta energy: -71.042
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: 1, replica: 9
=====================================
Write number: 264
Temperature: 0.800000
Total energy: -1147.957555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.957555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.335412 (E_RNA)
where:
Base-Base interactions energy: -834.452
where: short stacking energy: -320.097
Base-Backbone interact. energy: 3.099
local terms energy: -316.982479
where:
bonds (distance) C4'-P energy: -60.253
bonds (distance) P-C4' energy: -60.069
flat angles C4'-P-C4' energy: -70.854
flat angles P-C4'-P energy: -42.358
tors. eta vs tors. theta energy: -83.448
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 264
Temperature: 0.861111
Total energy: -1120.442906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.442906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.803670 (E_RNA)
where:
Base-Base interactions energy: -812.179
where: short stacking energy: -311.624
Base-Backbone interact. energy: 0.988
local terms energy: -309.612255
where:
bonds (distance) C4'-P energy: -56.009
bonds (distance) P-C4' energy: -56.676
flat angles C4'-P-C4' energy: -67.666
flat angles P-C4'-P energy: -41.727
tors. eta vs tors. theta energy: -87.534
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: 6
=====================================
Write number: 264
Temperature: 0.922222
Total energy: -1064.481974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.481974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.563364 (E_RNA)
where:
Base-Base interactions energy: -759.707
where: short stacking energy: -292.058
Base-Backbone interact. energy: 1.003
local terms energy: -307.858950
where:
bonds (distance) C4'-P energy: -53.989
bonds (distance) P-C4' energy: -61.777
flat angles C4'-P-C4' energy: -61.664
flat angles P-C4'-P energy: -53.246
tors. eta vs tors. theta energy: -77.182
Dist. restrs. and SS energy: 2.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 264
Temperature: 0.983333
Total energy: -1049.944307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.944307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.478153 (E_RNA)
where:
Base-Base interactions energy: -763.202
where: short stacking energy: -284.357
Base-Backbone interact. energy: -1.412
local terms energy: -285.864256
where:
bonds (distance) C4'-P energy: -51.834
bonds (distance) P-C4' energy: -49.123
flat angles C4'-P-C4' energy: -64.661
flat angles P-C4'-P energy: -42.050
tors. eta vs tors. theta energy: -78.196
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 264
Temperature: 1.044444
Total energy: -1030.252467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.252467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.301245 (E_RNA)
where:
Base-Base interactions energy: -737.914
where: short stacking energy: -277.357
Base-Backbone interact. energy: -0.571
local terms energy: -292.815990
where:
bonds (distance) C4'-P energy: -51.087
bonds (distance) P-C4' energy: -55.982
flat angles C4'-P-C4' energy: -63.858
flat angles P-C4'-P energy: -35.235
tors. eta vs tors. theta energy: -86.653
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: 2
=====================================
Write number: 264
Temperature: 1.105556
Total energy: -971.055265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.055265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.564891 (E_RNA)
where:
Base-Base interactions energy: -681.561
where: short stacking energy: -253.742
Base-Backbone interact. energy: -0.171
local terms energy: -290.832093
where:
bonds (distance) C4'-P energy: -62.002
bonds (distance) P-C4' energy: -56.150
flat angles C4'-P-C4' energy: -60.816
flat angles P-C4'-P energy: -37.348
tors. eta vs tors. theta energy: -74.516
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: 7, replica: 1
=====================================
Write number: 264
Temperature: 1.166667
Total energy: -963.532206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.532206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.908613 (E_RNA)
where:
Base-Base interactions energy: -681.283
where: short stacking energy: -263.274
Base-Backbone interact. energy: 0.346
local terms energy: -288.971500
where:
bonds (distance) C4'-P energy: -60.347
bonds (distance) P-C4' energy: -56.178
flat angles C4'-P-C4' energy: -58.766
flat angles P-C4'-P energy: -36.677
tors. eta vs tors. theta energy: -77.003
Dist. restrs. and SS energy: 6.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 264
Temperature: 1.227778
Total energy: -902.224194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.224194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.103741 (E_RNA)
where:
Base-Base interactions energy: -658.686
where: short stacking energy: -248.498
Base-Backbone interact. energy: 0.210
local terms energy: -252.627069
where:
bonds (distance) C4'-P energy: -38.948
bonds (distance) P-C4' energy: -61.387
flat angles C4'-P-C4' energy: -58.351
flat angles P-C4'-P energy: -26.031
tors. eta vs tors. theta energy: -67.910
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: 9, replica: 7
=====================================
Write number: 264
Temperature: 1.288889
Total energy: -904.608308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.608308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.435204 (E_RNA)
where:
Base-Base interactions energy: -653.815
where: short stacking energy: -260.386
Base-Backbone interact. energy: -1.204
local terms energy: -255.415995
where:
bonds (distance) C4'-P energy: -35.848
bonds (distance) P-C4' energy: -54.517
flat angles C4'-P-C4' energy: -60.109
flat angles P-C4'-P energy: -40.087
tors. eta vs tors. theta energy: -64.855
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: 10, replica: 8
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -847.192367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.192367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.848437 (E_RNA)
where:
Base-Base interactions energy: -596.494
where: short stacking energy: -229.237
Base-Backbone interact. energy: -0.811
local terms energy: -254.542838
where:
bonds (distance) C4'-P energy: -49.877
bonds (distance) P-C4' energy: -56.180
flat angles C4'-P-C4' energy: -53.106
flat angles P-C4'-P energy: -35.681
tors. eta vs tors. theta energy: -59.699
Dist. restrs. and SS energy: 4.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 265
Temperature: 0.800000
Total energy: -1155.033285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.033285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.604781 (E_RNA)
where:
Base-Base interactions energy: -839.905
where: short stacking energy: -310.599
Base-Backbone interact. energy: -1.582
local terms energy: -314.117944
where:
bonds (distance) C4'-P energy: -61.819
bonds (distance) P-C4' energy: -62.597
flat angles C4'-P-C4' energy: -64.422
flat angles P-C4'-P energy: -40.719
tors. eta vs tors. theta energy: -84.562
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 265
Temperature: 0.861111
Total energy: -1125.438641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.438641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.461610 (E_RNA)
where:
Base-Base interactions energy: -812.635
where: short stacking energy: -308.453
Base-Backbone interact. energy: 0.164
local terms energy: -313.990310
where:
bonds (distance) C4'-P energy: -56.581
bonds (distance) P-C4' energy: -59.050
flat angles C4'-P-C4' energy: -68.691
flat angles P-C4'-P energy: -46.879
tors. eta vs tors. theta energy: -82.789
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: 6
=====================================
Write number: 265
Temperature: 0.922222
Total energy: -1070.247048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.247048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.795870 (E_RNA)
where:
Base-Base interactions energy: -771.301
where: short stacking energy: -295.446
Base-Backbone interact. energy: -0.259
local terms energy: -301.236212
where:
bonds (distance) C4'-P energy: -51.252
bonds (distance) P-C4' energy: -56.952
flat angles C4'-P-C4' energy: -68.561
flat angles P-C4'-P energy: -45.253
tors. eta vs tors. theta energy: -79.218
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: 4, replica: 3
=====================================
Write number: 265
Temperature: 0.983333
Total energy: -1041.779734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.779734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.399462 (E_RNA)
where:
Base-Base interactions energy: -745.846
where: short stacking energy: -289.724
Base-Backbone interact. energy: -3.411
local terms energy: -298.142456
where:
bonds (distance) C4'-P energy: -45.795
bonds (distance) P-C4' energy: -60.359
flat angles C4'-P-C4' energy: -66.159
flat angles P-C4'-P energy: -39.012
tors. eta vs tors. theta energy: -86.817
Dist. restrs. and SS energy: 5.620 (S_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: 1.044444
Total energy: -1046.032658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.032658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.996768 (E_RNA)
where:
Base-Base interactions energy: -758.950
where: short stacking energy: -290.234
Base-Backbone interact. energy: 1.099
local terms energy: -289.145885
where:
bonds (distance) C4'-P energy: -57.157
bonds (distance) P-C4' energy: -48.980
flat angles C4'-P-C4' energy: -61.500
flat angles P-C4'-P energy: -40.102
tors. eta vs tors. theta energy: -81.407
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 265
Temperature: 1.105556
Total energy: -997.285121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.285121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.033651 (E_RNA)
where:
Base-Base interactions energy: -712.145
where: short stacking energy: -275.182
Base-Backbone interact. energy: 1.091
local terms energy: -286.979642
where:
bonds (distance) C4'-P energy: -56.087
bonds (distance) P-C4' energy: -54.947
flat angles C4'-P-C4' energy: -53.806
flat angles P-C4'-P energy: -41.701
tors. eta vs tors. theta energy: -80.438
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 265
Temperature: 1.166667
Total energy: -978.409658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.409658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.371028 (E_RNA)
where:
Base-Base interactions energy: -712.665
where: short stacking energy: -267.830
Base-Backbone interact. energy: 0.289
local terms energy: -266.995091
where:
bonds (distance) C4'-P energy: -55.533
bonds (distance) P-C4' energy: -45.813
flat angles C4'-P-C4' energy: -61.846
flat angles P-C4'-P energy: -33.791
tors. eta vs tors. theta energy: -70.012
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 265
Temperature: 1.227778
Total energy: -921.478462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.478462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.765888 (E_RNA)
where:
Base-Base interactions energy: -670.161
where: short stacking energy: -255.255
Base-Backbone interact. energy: 1.746
local terms energy: -255.350911
where:
bonds (distance) C4'-P energy: -50.407
bonds (distance) P-C4' energy: -50.072
flat angles C4'-P-C4' energy: -45.087
flat angles P-C4'-P energy: -43.199
tors. eta vs tors. theta energy: -66.586
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: 9, replica: 7
=====================================
Write number: 265
Temperature: 1.288889
Total energy: -906.141652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.141652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.604661 (E_RNA)
where:
Base-Base interactions energy: -656.851
where: short stacking energy: -248.164
Base-Backbone interact. energy: -0.137
local terms energy: -250.616185
where:
bonds (distance) C4'-P energy: -42.983
bonds (distance) P-C4' energy: -54.069
flat angles C4'-P-C4' energy: -53.616
flat angles P-C4'-P energy: -30.343
tors. eta vs tors. theta energy: -69.606
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -844.261899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.261899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.350462 (E_RNA)
where:
Base-Base interactions energy: -617.509
where: short stacking energy: -249.711
Base-Backbone interact. energy: 1.297
local terms energy: -237.137705
where:
bonds (distance) C4'-P energy: -44.500
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -60.228
flat angles P-C4'-P energy: -34.343
tors. eta vs tors. theta energy: -69.979
Dist. restrs. and SS energy: 9.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 266
Temperature: 0.800000
Total energy: -1155.597978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.597978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.247661 (E_RNA)
where:
Base-Base interactions energy: -836.527
where: short stacking energy: -322.749
Base-Backbone interact. energy: -1.370
local terms energy: -318.351530
where:
bonds (distance) C4'-P energy: -56.020
bonds (distance) P-C4' energy: -64.137
flat angles C4'-P-C4' energy: -63.737
flat angles P-C4'-P energy: -45.446
tors. eta vs tors. theta energy: -89.011
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: 5
=====================================
Write number: 266
Temperature: 0.861111
Total energy: -1119.263586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.263586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.816081 (E_RNA)
where:
Base-Base interactions energy: -808.456
where: short stacking energy: -303.451
Base-Backbone interact. energy: -0.965
local terms energy: -311.395113
where:
bonds (distance) C4'-P energy: -60.264
bonds (distance) P-C4' energy: -55.232
flat angles C4'-P-C4' energy: -68.547
flat angles P-C4'-P energy: -46.036
tors. eta vs tors. theta energy: -81.316
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: 3, replica: 6
=====================================
Write number: 266
Temperature: 0.922222
Total energy: -1089.877749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.877749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.857000 (E_RNA)
where:
Base-Base interactions energy: -770.053
where: short stacking energy: -309.572
Base-Backbone interact. energy: -1.383
local terms energy: -322.421498
where:
bonds (distance) C4'-P energy: -58.617
bonds (distance) P-C4' energy: -65.737
flat angles C4'-P-C4' energy: -64.537
flat angles P-C4'-P energy: -44.890
tors. eta vs tors. theta energy: -88.641
Dist. restrs. and SS energy: 3.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 266
Temperature: 0.983333
Total energy: -1041.827966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.827966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.108632 (E_RNA)
where:
Base-Base interactions energy: -732.992
where: short stacking energy: -282.945
Base-Backbone interact. energy: -1.851
local terms energy: -308.265910
where:
bonds (distance) C4'-P energy: -58.726
bonds (distance) P-C4' energy: -58.872
flat angles C4'-P-C4' energy: -64.102
flat angles P-C4'-P energy: -47.142
tors. eta vs tors. theta energy: -79.423
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: 5, replica: 4
=====================================
Write number: 266
Temperature: 1.044444
Total energy: -1062.624816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.624816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.264504 (E_RNA)
where:
Base-Base interactions energy: -780.825
where: short stacking energy: -301.399
Base-Backbone interact. energy: -1.060
local terms energy: -281.379212
where:
bonds (distance) C4'-P energy: -50.904
bonds (distance) P-C4' energy: -46.725
flat angles C4'-P-C4' energy: -63.571
flat angles P-C4'-P energy: -39.440
tors. eta vs tors. theta energy: -80.740
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: 6, replica: 1
=====================================
Write number: 266
Temperature: 1.105556
Total energy: -1021.202541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.202541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.940360 (E_RNA)
where:
Base-Base interactions energy: -746.105
where: short stacking energy: -271.534
Base-Backbone interact. energy: -0.922
local terms energy: -274.913464
where:
bonds (distance) C4'-P energy: -54.111
bonds (distance) P-C4' energy: -58.379
flat angles C4'-P-C4' energy: -52.264
flat angles P-C4'-P energy: -35.166
tors. eta vs tors. theta energy: -74.993
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: 7, replica: 2
=====================================
Write number: 266
Temperature: 1.166667
Total energy: -966.424350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.424350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.162028 (E_RNA)
where:
Base-Base interactions energy: -709.807
where: short stacking energy: -266.997
Base-Backbone interact. energy: -0.751
local terms energy: -257.603484
where:
bonds (distance) C4'-P energy: -35.129
bonds (distance) P-C4' energy: -48.758
flat angles C4'-P-C4' energy: -59.940
flat angles P-C4'-P energy: -38.301
tors. eta vs tors. theta energy: -75.475
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: 8, replica: 10
=====================================
Write number: 266
Temperature: 1.227778
Total energy: -942.531997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.531997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.400271 (E_RNA)
where:
Base-Base interactions energy: -692.286
where: short stacking energy: -251.871
Base-Backbone interact. energy: 4.135
local terms energy: -255.248787
where:
bonds (distance) C4'-P energy: -46.921
bonds (distance) P-C4' energy: -43.901
flat angles C4'-P-C4' energy: -58.608
flat angles P-C4'-P energy: -40.759
tors. eta vs tors. theta energy: -65.060
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: 9, replica: 7
=====================================
Write number: 266
Temperature: 1.288889
Total energy: -890.502878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.502878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.380078 (E_RNA)
where:
Base-Base interactions energy: -659.474
where: short stacking energy: -257.800
Base-Backbone interact. energy: -1.214
local terms energy: -234.691825
where:
bonds (distance) C4'-P energy: -48.442
bonds (distance) P-C4' energy: -37.678
flat angles C4'-P-C4' energy: -51.803
flat angles P-C4'-P energy: -36.370
tors. eta vs tors. theta energy: -60.400
Dist. restrs. and SS energy: 4.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -851.384511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.384511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.855750 (E_RNA)
where:
Base-Base interactions energy: -627.750
where: short stacking energy: -229.691
Base-Backbone interact. energy: 9.833
local terms energy: -235.938743
where:
bonds (distance) C4'-P energy: -50.079
bonds (distance) P-C4' energy: -39.784
flat angles C4'-P-C4' energy: -47.472
flat angles P-C4'-P energy: -28.395
tors. eta vs tors. theta energy: -70.210
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 267
Temperature: 0.800000
Total energy: -1160.315599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.315599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.160117 (E_RNA)
where:
Base-Base interactions energy: -850.160
where: short stacking energy: -328.575
Base-Backbone interact. energy: -1.626
local terms energy: -309.373617
where:
bonds (distance) C4'-P energy: -58.773
bonds (distance) P-C4' energy: -64.892
flat angles C4'-P-C4' energy: -69.769
flat angles P-C4'-P energy: -33.255
tors. eta vs tors. theta energy: -82.685
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: 2, replica: 5
=====================================
Write number: 267
Temperature: 0.861111
Total energy: -1111.738383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.738383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.245430 (E_RNA)
where:
Base-Base interactions energy: -798.245
where: short stacking energy: -295.109
Base-Backbone interact. energy: -1.234
local terms energy: -312.766065
where:
bonds (distance) C4'-P energy: -63.394
bonds (distance) P-C4' energy: -52.992
flat angles C4'-P-C4' energy: -63.075
flat angles P-C4'-P energy: -49.639
tors. eta vs tors. theta energy: -83.666
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: 6
=====================================
Write number: 267
Temperature: 0.922222
Total energy: -1084.090400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.090400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.340258 (E_RNA)
where:
Base-Base interactions energy: -784.339
where: short stacking energy: -296.034
Base-Backbone interact. energy: -0.634
local terms energy: -301.367378
where:
bonds (distance) C4'-P energy: -45.541
bonds (distance) P-C4' energy: -63.139
flat angles C4'-P-C4' energy: -68.211
flat angles P-C4'-P energy: -39.951
tors. eta vs tors. theta energy: -84.524
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 267
Temperature: 0.983333
Total energy: -1077.280913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.280913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.034670 (E_RNA)
where:
Base-Base interactions energy: -785.676
where: short stacking energy: -297.234
Base-Backbone interact. energy: -0.914
local terms energy: -291.444994
where:
bonds (distance) C4'-P energy: -44.548
bonds (distance) P-C4' energy: -53.618
flat angles C4'-P-C4' energy: -68.428
flat angles P-C4'-P energy: -45.686
tors. eta vs tors. theta energy: -79.164
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 267
Temperature: 1.044444
Total energy: -1012.346403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.346403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.580239 (E_RNA)
where:
Base-Base interactions energy: -730.400
where: short stacking energy: -288.343
Base-Backbone interact. energy: 1.400
local terms energy: -289.580467
where:
bonds (distance) C4'-P energy: -46.317
bonds (distance) P-C4' energy: -64.127
flat angles C4'-P-C4' energy: -58.494
flat angles P-C4'-P energy: -45.793
tors. eta vs tors. theta energy: -74.850
Dist. restrs. and SS energy: 6.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 267
Temperature: 1.105556
Total energy: -988.648004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.648004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.565781 (E_RNA)
where:
Base-Base interactions energy: -712.757
where: short stacking energy: -263.814
Base-Backbone interact. energy: 0.643
local terms energy: -277.451830
where:
bonds (distance) C4'-P energy: -51.397
bonds (distance) P-C4' energy: -55.789
flat angles C4'-P-C4' energy: -59.503
flat angles P-C4'-P energy: -29.002
tors. eta vs tors. theta energy: -81.761
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 267
Temperature: 1.166667
Total energy: -964.609306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.609306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.812558 (E_RNA)
where:
Base-Base interactions energy: -686.130
where: short stacking energy: -252.075
Base-Backbone interact. energy: 2.111
local terms energy: -281.793634
where:
bonds (distance) C4'-P energy: -58.617
bonds (distance) P-C4' energy: -54.528
flat angles C4'-P-C4' energy: -58.374
flat angles P-C4'-P energy: -37.756
tors. eta vs tors. theta energy: -72.518
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: 8, replica: 10
=====================================
Write number: 267
Temperature: 1.227778
Total energy: -919.967439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.967439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.420853 (E_RNA)
where:
Base-Base interactions energy: -671.534
where: short stacking energy: -247.445
Base-Backbone interact. energy: 1.105
local terms energy: -251.991854
where:
bonds (distance) C4'-P energy: -44.761
bonds (distance) P-C4' energy: -58.830
flat angles C4'-P-C4' energy: -54.760
flat angles P-C4'-P energy: -32.392
tors. eta vs tors. theta energy: -61.250
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 267
Temperature: 1.288889
Total energy: -876.686383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.686383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.009676 (E_RNA)
where:
Base-Base interactions energy: -642.243
where: short stacking energy: -242.983
Base-Backbone interact. energy: 2.691
local terms energy: -243.457858
where:
bonds (distance) C4'-P energy: -53.323
bonds (distance) P-C4' energy: -45.036
flat angles C4'-P-C4' energy: -54.142
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -66.345
Dist. restrs. and SS energy: 6.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -844.638071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.638071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.499561 (E_RNA)
where:
Base-Base interactions energy: -609.900
where: short stacking energy: -235.308
Base-Backbone interact. energy: 3.548
local terms energy: -245.147520
where:
bonds (distance) C4'-P energy: -45.360
bonds (distance) P-C4' energy: -53.470
flat angles C4'-P-C4' energy: -58.850
flat angles P-C4'-P energy: -24.600
tors. eta vs tors. theta energy: -62.868
Dist. restrs. and SS energy: 6.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 268
Temperature: 0.800000
Total energy: -1150.969391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.969391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.244625 (E_RNA)
where:
Base-Base interactions energy: -825.243
where: short stacking energy: -310.146
Base-Backbone interact. energy: -0.712
local terms energy: -327.289744
where:
bonds (distance) C4'-P energy: -61.884
bonds (distance) P-C4' energy: -58.238
flat angles C4'-P-C4' energy: -70.646
flat angles P-C4'-P energy: -48.819
tors. eta vs tors. theta energy: -87.703
Dist. restrs. and SS energy: 2.275 (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: 9
=====================================
Write number: 268
Temperature: 0.861111
Total energy: -1148.664544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.664544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.934515 (E_RNA)
where:
Base-Base interactions energy: -833.682
where: short stacking energy: -305.876
Base-Backbone interact. energy: 1.184
local terms energy: -316.436863
where:
bonds (distance) C4'-P energy: -53.511
bonds (distance) P-C4' energy: -58.832
flat angles C4'-P-C4' energy: -69.173
flat angles P-C4'-P energy: -46.924
tors. eta vs tors. theta energy: -87.997
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 268
Temperature: 0.922222
Total energy: -1106.281891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.281891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.730790 (E_RNA)
where:
Base-Base interactions energy: -789.711
where: short stacking energy: -291.006
Base-Backbone interact. energy: -2.244
local terms energy: -314.776542
where:
bonds (distance) C4'-P energy: -60.259
bonds (distance) P-C4' energy: -58.642
flat angles C4'-P-C4' energy: -66.983
flat angles P-C4'-P energy: -44.650
tors. eta vs tors. theta energy: -84.242
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 268
Temperature: 0.983333
Total energy: -1050.379684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.379684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.783577 (E_RNA)
where:
Base-Base interactions energy: -752.298
where: short stacking energy: -292.194
Base-Backbone interact. energy: 1.288
local terms energy: -301.773862
where:
bonds (distance) C4'-P energy: -55.572
bonds (distance) P-C4' energy: -53.920
flat angles C4'-P-C4' energy: -63.053
flat angles P-C4'-P energy: -49.157
tors. eta vs tors. theta energy: -80.072
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 268
Temperature: 1.044444
Total energy: -1009.888528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.888528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.391926 (E_RNA)
where:
Base-Base interactions energy: -741.036
where: short stacking energy: -286.613
Base-Backbone interact. energy: 7.536
local terms energy: -281.892001
where:
bonds (distance) C4'-P energy: -53.008
bonds (distance) P-C4' energy: -56.469
flat angles C4'-P-C4' energy: -64.237
flat angles P-C4'-P energy: -37.060
tors. eta vs tors. theta energy: -71.118
Dist. restrs. and SS energy: 5.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 268
Temperature: 1.105556
Total energy: -1008.636562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.636562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.189069 (E_RNA)
where:
Base-Base interactions energy: -744.936
where: short stacking energy: -277.744
Base-Backbone interact. energy: -0.912
local terms energy: -264.341694
where:
bonds (distance) C4'-P energy: -59.923
bonds (distance) P-C4' energy: -46.320
flat angles C4'-P-C4' energy: -47.047
flat angles P-C4'-P energy: -30.656
tors. eta vs tors. theta energy: -80.396
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 268
Temperature: 1.166667
Total energy: -968.269870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.269870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.265437 (E_RNA)
where:
Base-Base interactions energy: -700.579
where: short stacking energy: -262.384
Base-Backbone interact. energy: 2.081
local terms energy: -271.766579
where:
bonds (distance) C4'-P energy: -49.518
bonds (distance) P-C4' energy: -59.190
flat angles C4'-P-C4' energy: -57.925
flat angles P-C4'-P energy: -34.752
tors. eta vs tors. theta energy: -70.380
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 268
Temperature: 1.227778
Total energy: -920.686663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.686663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.560929 (E_RNA)
where:
Base-Base interactions energy: -678.303
where: short stacking energy: -254.578
Base-Backbone interact. energy: -1.824
local terms energy: -245.433158
where:
bonds (distance) C4'-P energy: -47.732
bonds (distance) P-C4' energy: -41.310
flat angles C4'-P-C4' energy: -57.470
flat angles P-C4'-P energy: -34.296
tors. eta vs tors. theta energy: -64.625
Dist. restrs. and SS energy: 4.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 268
Temperature: 1.288889
Total energy: -869.078050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.078050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.265656 (E_RNA)
where:
Base-Base interactions energy: -645.464
where: short stacking energy: -246.061
Base-Backbone interact. energy: -1.170
local terms energy: -225.631554
where:
bonds (distance) C4'-P energy: -40.718
bonds (distance) P-C4' energy: -41.560
flat angles C4'-P-C4' energy: -50.948
flat angles P-C4'-P energy: -33.334
tors. eta vs tors. theta energy: -59.072
Dist. restrs. and SS energy: 3.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -831.130001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.130001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.530944 (E_RNA)
where:
Base-Base interactions energy: -601.047
where: short stacking energy: -218.195
Base-Backbone interact. energy: -1.006
local terms energy: -234.477286
where:
bonds (distance) C4'-P energy: -36.146
bonds (distance) P-C4' energy: -54.805
flat angles C4'-P-C4' energy: -41.968
flat angles P-C4'-P energy: -35.938
tors. eta vs tors. theta energy: -65.620
Dist. restrs. and SS energy: 5.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 269
Temperature: 0.800000
Total energy: -1152.367027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.367027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.841545 (E_RNA)
where:
Base-Base interactions energy: -827.380
where: short stacking energy: -317.777
Base-Backbone interact. energy: -0.477
local terms energy: -324.984250
where:
bonds (distance) C4'-P energy: -61.836
bonds (distance) P-C4' energy: -63.099
flat angles C4'-P-C4' energy: -70.485
flat angles P-C4'-P energy: -39.901
tors. eta vs tors. theta energy: -89.663
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: 9
=====================================
Write number: 269
Temperature: 0.861111
Total energy: -1121.821735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.821735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.162400 (E_RNA)
where:
Base-Base interactions energy: -789.810
where: short stacking energy: -297.165
Base-Backbone interact. energy: -1.682
local terms energy: -331.669932
where:
bonds (distance) C4'-P energy: -62.069
bonds (distance) P-C4' energy: -65.108
flat angles C4'-P-C4' energy: -63.772
flat angles P-C4'-P energy: -51.577
tors. eta vs tors. theta energy: -89.144
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: 3, replica: 4
=====================================
Write number: 269
Temperature: 0.922222
Total energy: -1105.782823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.782823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.571541 (E_RNA)
where:
Base-Base interactions energy: -794.668
where: short stacking energy: -305.246
Base-Backbone interact. energy: -0.658
local terms energy: -311.244686
where:
bonds (distance) C4'-P energy: -59.049
bonds (distance) P-C4' energy: -57.199
flat angles C4'-P-C4' energy: -69.442
flat angles P-C4'-P energy: -40.881
tors. eta vs tors. theta energy: -84.672
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 269
Temperature: 0.983333
Total energy: -1048.868845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.868845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.440557 (E_RNA)
where:
Base-Base interactions energy: -763.364
where: short stacking energy: -290.358
Base-Backbone interact. energy: -1.338
local terms energy: -288.738601
where:
bonds (distance) C4'-P energy: -52.546
bonds (distance) P-C4' energy: -54.105
flat angles C4'-P-C4' energy: -57.423
flat angles P-C4'-P energy: -42.942
tors. eta vs tors. theta energy: -81.723
Dist. restrs. and SS energy: 4.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 269
Temperature: 1.044444
Total energy: -1005.826413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.826413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.572846 (E_RNA)
where:
Base-Base interactions energy: -728.911
where: short stacking energy: -277.875
Base-Backbone interact. energy: 1.405
local terms energy: -279.067065
where:
bonds (distance) C4'-P energy: -53.362
bonds (distance) P-C4' energy: -54.049
flat angles C4'-P-C4' energy: -61.411
flat angles P-C4'-P energy: -40.914
tors. eta vs tors. theta energy: -69.331
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 269
Temperature: 1.105556
Total energy: -994.249908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.249908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.928413 (E_RNA)
where:
Base-Base interactions energy: -712.271
where: short stacking energy: -282.665
Base-Backbone interact. energy: -1.070
local terms energy: -282.586714
where:
bonds (distance) C4'-P energy: -44.805
bonds (distance) P-C4' energy: -54.020
flat angles C4'-P-C4' energy: -59.048
flat angles P-C4'-P energy: -41.894
tors. eta vs tors. theta energy: -82.820
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 269
Temperature: 1.166667
Total energy: -957.946489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.946489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.450463 (E_RNA)
where:
Base-Base interactions energy: -719.544
where: short stacking energy: -274.759
Base-Backbone interact. energy: -1.263
local terms energy: -238.642620
where:
bonds (distance) C4'-P energy: -53.754
bonds (distance) P-C4' energy: -47.390
flat angles C4'-P-C4' energy: -47.448
flat angles P-C4'-P energy: -26.146
tors. eta vs tors. theta energy: -63.904
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: 8, replica: 10
=====================================
Write number: 269
Temperature: 1.227778
Total energy: -900.438053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.438053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.325435 (E_RNA)
where:
Base-Base interactions energy: -654.960
where: short stacking energy: -243.081
Base-Backbone interact. energy: 3.880
local terms energy: -254.244791
where:
bonds (distance) C4'-P energy: -54.632
bonds (distance) P-C4' energy: -49.533
flat angles C4'-P-C4' energy: -53.782
flat angles P-C4'-P energy: -37.477
tors. eta vs tors. theta energy: -58.822
Dist. restrs. and SS energy: 4.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 269
Temperature: 1.288889
Total energy: -900.572221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.572221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.043675 (E_RNA)
where:
Base-Base interactions energy: -667.926
where: short stacking energy: -254.084
Base-Backbone interact. energy: 0.756
local terms energy: -236.873844
where:
bonds (distance) C4'-P energy: -38.128
bonds (distance) P-C4' energy: -48.566
flat angles C4'-P-C4' energy: -54.153
flat angles P-C4'-P energy: -31.127
tors. eta vs tors. theta energy: -64.899
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: 10, replica: 8
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -839.509230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.509230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.696303 (E_RNA)
where:
Base-Base interactions energy: -611.893
where: short stacking energy: -237.091
Base-Backbone interact. energy: -0.409
local terms energy: -237.394263
where:
bonds (distance) C4'-P energy: -36.885
bonds (distance) P-C4' energy: -42.877
flat angles C4'-P-C4' energy: -54.228
flat angles P-C4'-P energy: -42.510
tors. eta vs tors. theta energy: -60.894
Dist. restrs. and SS energy: 10.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 270
Temperature: 0.800000
Total energy: -1160.668340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.668340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.114685 (E_RNA)
where:
Base-Base interactions energy: -844.245
where: short stacking energy: -327.442
Base-Backbone interact. energy: -2.093
local terms energy: -314.777364
where:
bonds (distance) C4'-P energy: -54.016
bonds (distance) P-C4' energy: -65.773
flat angles C4'-P-C4' energy: -64.043
flat angles P-C4'-P energy: -43.146
tors. eta vs tors. theta energy: -87.799
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: 2, replica: 9
=====================================
Write number: 270
Temperature: 0.861111
Total energy: -1122.099763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.099763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.039660 (E_RNA)
where:
Base-Base interactions energy: -806.746
where: short stacking energy: -306.088
Base-Backbone interact. energy: -1.440
local terms energy: -314.853812
where:
bonds (distance) C4'-P energy: -60.205
bonds (distance) P-C4' energy: -59.952
flat angles C4'-P-C4' energy: -70.637
flat angles P-C4'-P energy: -41.071
tors. eta vs tors. theta energy: -82.990
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: 4
=====================================
Write number: 270
Temperature: 0.922222
Total energy: -1100.775299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.775299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.136856 (E_RNA)
where:
Base-Base interactions energy: -782.460
where: short stacking energy: -297.519
Base-Backbone interact. energy: -1.284
local terms energy: -318.392895
where:
bonds (distance) C4'-P energy: -64.784
bonds (distance) P-C4' energy: -59.307
flat angles C4'-P-C4' energy: -68.894
flat angles P-C4'-P energy: -46.573
tors. eta vs tors. theta energy: -78.834
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: 4, replica: 6
=====================================
Write number: 270
Temperature: 0.983333
Total energy: -1055.829906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.829906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.195611 (E_RNA)
where:
Base-Base interactions energy: -754.484
where: short stacking energy: -284.933
Base-Backbone interact. energy: 0.689
local terms energy: -308.400848
where:
bonds (distance) C4'-P energy: -58.750
bonds (distance) P-C4' energy: -59.538
flat angles C4'-P-C4' energy: -62.472
flat angles P-C4'-P energy: -43.867
tors. eta vs tors. theta energy: -83.774
Dist. restrs. and SS energy: 6.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 270
Temperature: 1.044444
Total energy: -996.232688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.232688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.021713 (E_RNA)
where:
Base-Base interactions energy: -716.471
where: short stacking energy: -284.873
Base-Backbone interact. energy: -0.994
local terms energy: -281.556612
where:
bonds (distance) C4'-P energy: -52.630
bonds (distance) P-C4' energy: -50.888
flat angles C4'-P-C4' energy: -63.786
flat angles P-C4'-P energy: -39.396
tors. eta vs tors. theta energy: -74.857
Dist. restrs. and SS energy: 2.789 (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: 1
=====================================
Write number: 270
Temperature: 1.105556
Total energy: -986.571540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.571540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.074666 (E_RNA)
where:
Base-Base interactions energy: -728.691
where: short stacking energy: -266.162
Base-Backbone interact. energy: 3.155
local terms energy: -262.538217
where:
bonds (distance) C4'-P energy: -48.185
bonds (distance) P-C4' energy: -47.217
flat angles C4'-P-C4' energy: -52.913
flat angles P-C4'-P energy: -42.131
tors. eta vs tors. theta energy: -72.092
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: 7, replica: 2
=====================================
Write number: 270
Temperature: 1.166667
Total energy: -971.072613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.072613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.674969 (E_RNA)
where:
Base-Base interactions energy: -694.762
where: short stacking energy: -261.393
Base-Backbone interact. energy: -0.734
local terms energy: -276.178685
where:
bonds (distance) C4'-P energy: -54.538
bonds (distance) P-C4' energy: -50.377
flat angles C4'-P-C4' energy: -66.443
flat angles P-C4'-P energy: -27.332
tors. eta vs tors. theta energy: -77.489
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: 10
=====================================
Write number: 270
Temperature: 1.227778
Total energy: -943.627806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.627806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.159042 (E_RNA)
where:
Base-Base interactions energy: -682.051
where: short stacking energy: -255.672
Base-Backbone interact. energy: -0.049
local terms energy: -264.058827
where:
bonds (distance) C4'-P energy: -45.138
bonds (distance) P-C4' energy: -55.150
flat angles C4'-P-C4' energy: -60.366
flat angles P-C4'-P energy: -32.620
tors. eta vs tors. theta energy: -70.784
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: 9, replica: 7
=====================================
Write number: 270
Temperature: 1.288889
Total energy: -922.772204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.772204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.412699 (E_RNA)
where:
Base-Base interactions energy: -685.109
where: short stacking energy: -258.356
Base-Backbone interact. energy: -2.854
local terms energy: -238.449400
where:
bonds (distance) C4'-P energy: -45.243
bonds (distance) P-C4' energy: -45.076
flat angles C4'-P-C4' energy: -45.686
flat angles P-C4'-P energy: -38.401
tors. eta vs tors. theta energy: -64.043
Dist. restrs. and SS energy: 3.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -846.690664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.690664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.106642 (E_RNA)
where:
Base-Base interactions energy: -612.997
where: short stacking energy: -230.006
Base-Backbone interact. energy: 2.295
local terms energy: -240.405366
where:
bonds (distance) C4'-P energy: -53.308
bonds (distance) P-C4' energy: -38.982
flat angles C4'-P-C4' energy: -57.020
flat angles P-C4'-P energy: -27.958
tors. eta vs tors. theta energy: -63.138
Dist. restrs. and SS energy: 4.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 271
Temperature: 0.800000
Total energy: -1158.548165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.548165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.345877 (E_RNA)
where:
Base-Base interactions energy: -844.148
where: short stacking energy: -328.426
Base-Backbone interact. energy: -0.250
local terms energy: -314.948204
where:
bonds (distance) C4'-P energy: -55.663
bonds (distance) P-C4' energy: -61.565
flat angles C4'-P-C4' energy: -69.287
flat angles P-C4'-P energy: -41.471
tors. eta vs tors. theta energy: -86.962
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: 9
=====================================
Write number: 271
Temperature: 0.861111
Total energy: -1127.473047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.473047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.166117 (E_RNA)
where:
Base-Base interactions energy: -806.000
where: short stacking energy: -307.254
Base-Backbone interact. energy: -2.705
local terms energy: -319.460435
where:
bonds (distance) C4'-P energy: -61.076
bonds (distance) P-C4' energy: -62.875
flat angles C4'-P-C4' energy: -69.682
flat angles P-C4'-P energy: -38.311
tors. eta vs tors. theta energy: -87.517
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: 4
=====================================
Write number: 271
Temperature: 0.922222
Total energy: -1097.271818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.271818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.880155 (E_RNA)
where:
Base-Base interactions energy: -799.761
where: short stacking energy: -296.777
Base-Backbone interact. energy: -0.196
local terms energy: -297.924052
where:
bonds (distance) C4'-P energy: -46.799
bonds (distance) P-C4' energy: -60.384
flat angles C4'-P-C4' energy: -73.348
flat angles P-C4'-P energy: -44.402
tors. eta vs tors. theta energy: -72.991
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: 6
=====================================
Write number: 271
Temperature: 0.983333
Total energy: -1034.007130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.007130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.200278 (E_RNA)
where:
Base-Base interactions energy: -739.801
where: short stacking energy: -283.664
Base-Backbone interact. energy: 0.170
local terms energy: -303.568813
where:
bonds (distance) C4'-P energy: -61.928
bonds (distance) P-C4' energy: -53.908
flat angles C4'-P-C4' energy: -65.001
flat angles P-C4'-P energy: -38.530
tors. eta vs tors. theta energy: -84.202
Dist. restrs. and SS energy: 9.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 271
Temperature: 1.044444
Total energy: -990.303434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.303434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.525336 (E_RNA)
where:
Base-Base interactions energy: -712.653
where: short stacking energy: -277.283
Base-Backbone interact. energy: -1.386
local terms energy: -280.486231
where:
bonds (distance) C4'-P energy: -59.530
bonds (distance) P-C4' energy: -54.563
flat angles C4'-P-C4' energy: -53.814
flat angles P-C4'-P energy: -42.370
tors. eta vs tors. theta energy: -70.209
Dist. restrs. and SS energy: 4.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 271
Temperature: 1.105556
Total energy: -999.815071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.815071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.272120 (E_RNA)
where:
Base-Base interactions energy: -719.622
where: short stacking energy: -281.023
Base-Backbone interact. energy: -0.190
local terms energy: -280.460862
where:
bonds (distance) C4'-P energy: -55.992
bonds (distance) P-C4' energy: -59.471
flat angles C4'-P-C4' energy: -62.164
flat angles P-C4'-P energy: -28.298
tors. eta vs tors. theta energy: -74.536
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 271
Temperature: 1.166667
Total energy: -961.324820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.324820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.022390 (E_RNA)
where:
Base-Base interactions energy: -686.406
where: short stacking energy: -273.669
Base-Backbone interact. energy: 1.615
local terms energy: -279.230657
where:
bonds (distance) C4'-P energy: -53.263
bonds (distance) P-C4' energy: -54.107
flat angles C4'-P-C4' energy: -58.058
flat angles P-C4'-P energy: -32.962
tors. eta vs tors. theta energy: -80.840
Dist. restrs. and SS energy: 2.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 271
Temperature: 1.227778
Total energy: -942.739484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.739484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.045598 (E_RNA)
where:
Base-Base interactions energy: -692.278
where: short stacking energy: -261.613
Base-Backbone interact. energy: -0.324
local terms energy: -250.443411
where:
bonds (distance) C4'-P energy: -36.474
bonds (distance) P-C4' energy: -50.458
flat angles C4'-P-C4' energy: -55.869
flat angles P-C4'-P energy: -41.365
tors. eta vs tors. theta energy: -66.277
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: 9, replica: 7
=====================================
Write number: 271
Temperature: 1.288889
Total energy: -911.045941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.045941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.934026 (E_RNA)
where:
Base-Base interactions energy: -659.180
where: short stacking energy: -242.629
Base-Backbone interact. energy: -1.180
local terms energy: -255.573834
where:
bonds (distance) C4'-P energy: -45.249
bonds (distance) P-C4' energy: -49.743
flat angles C4'-P-C4' energy: -64.482
flat angles P-C4'-P energy: -36.146
tors. eta vs tors. theta energy: -59.954
Dist. restrs. and SS energy: 4.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -823.884143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.884143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.136202 (E_RNA)
where:
Base-Base interactions energy: -605.336
where: short stacking energy: -232.748
Base-Backbone interact. energy: 0.073
local terms energy: -225.873712
where:
bonds (distance) C4'-P energy: -37.747
bonds (distance) P-C4' energy: -50.836
flat angles C4'-P-C4' energy: -49.629
flat angles P-C4'-P energy: -27.897
tors. eta vs tors. theta energy: -59.764
Dist. restrs. and SS energy: 7.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 272
Temperature: 0.800000
Total energy: -1169.340480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.340480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.357614 (E_RNA)
where:
Base-Base interactions energy: -842.865
where: short stacking energy: -314.761
Base-Backbone interact. energy: -0.715
local terms energy: -326.776771
where:
bonds (distance) C4'-P energy: -59.268
bonds (distance) P-C4' energy: -61.804
flat angles C4'-P-C4' energy: -74.439
flat angles P-C4'-P energy: -46.099
tors. eta vs tors. theta energy: -85.168
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: 2, replica: 9
=====================================
Write number: 272
Temperature: 0.861111
Total energy: -1112.351209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.351209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.983965 (E_RNA)
where:
Base-Base interactions energy: -797.942
where: short stacking energy: -313.618
Base-Backbone interact. energy: -0.476
local terms energy: -314.566553
where:
bonds (distance) C4'-P energy: -61.783
bonds (distance) P-C4' energy: -67.253
flat angles C4'-P-C4' energy: -60.067
flat angles P-C4'-P energy: -39.556
tors. eta vs tors. theta energy: -85.908
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 272
Temperature: 0.922222
Total energy: -1116.682938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.682938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.693051 (E_RNA)
where:
Base-Base interactions energy: -812.715
where: short stacking energy: -304.471
Base-Backbone interact. energy: -0.603
local terms energy: -304.374427
where:
bonds (distance) C4'-P energy: -63.616
bonds (distance) P-C4' energy: -49.528
flat angles C4'-P-C4' energy: -66.386
flat angles P-C4'-P energy: -37.994
tors. eta vs tors. theta energy: -86.851
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: 4, replica: 6
=====================================
Write number: 272
Temperature: 0.983333
Total energy: -1038.533566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.533566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.420305 (E_RNA)
where:
Base-Base interactions energy: -732.575
where: short stacking energy: -281.880
Base-Backbone interact. energy: -1.037
local terms energy: -312.808106
where:
bonds (distance) C4'-P energy: -60.650
bonds (distance) P-C4' energy: -55.245
flat angles C4'-P-C4' energy: -64.834
flat angles P-C4'-P energy: -46.424
tors. eta vs tors. theta energy: -85.655
Dist. restrs. and SS energy: 7.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 272
Temperature: 1.044444
Total energy: -1011.490970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.490970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.064545 (E_RNA)
where:
Base-Base interactions energy: -736.670
where: short stacking energy: -265.381
Base-Backbone interact. energy: 0.316
local terms energy: -275.710128
where:
bonds (distance) C4'-P energy: -57.366
bonds (distance) P-C4' energy: -45.317
flat angles C4'-P-C4' energy: -59.869
flat angles P-C4'-P energy: -35.500
tors. eta vs tors. theta energy: -77.658
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 272
Temperature: 1.105556
Total energy: -983.480930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.480930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.859364 (E_RNA)
where:
Base-Base interactions energy: -713.556
where: short stacking energy: -260.451
Base-Backbone interact. energy: 0.710
local terms energy: -273.013523
where:
bonds (distance) C4'-P energy: -58.141
bonds (distance) P-C4' energy: -55.274
flat angles C4'-P-C4' energy: -59.878
flat angles P-C4'-P energy: -39.075
tors. eta vs tors. theta energy: -60.646
Dist. restrs. and SS energy: 2.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 272
Temperature: 1.166667
Total energy: -976.188752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.188752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.712837 (E_RNA)
where:
Base-Base interactions energy: -710.616
where: short stacking energy: -260.314
Base-Backbone interact. energy: -2.088
local terms energy: -266.008992
where:
bonds (distance) C4'-P energy: -48.201
bonds (distance) P-C4' energy: -50.971
flat angles C4'-P-C4' energy: -57.944
flat angles P-C4'-P energy: -41.673
tors. eta vs tors. theta energy: -67.220
Dist. restrs. and SS energy: 2.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 272
Temperature: 1.227778
Total energy: -932.548452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.548452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.080318 (E_RNA)
where:
Base-Base interactions energy: -676.507
where: short stacking energy: -244.305
Base-Backbone interact. energy: -0.234
local terms energy: -262.339058
where:
bonds (distance) C4'-P energy: -46.270
bonds (distance) P-C4' energy: -61.342
flat angles C4'-P-C4' energy: -51.472
flat angles P-C4'-P energy: -36.840
tors. eta vs tors. theta energy: -66.415
Dist. restrs. and SS energy: 6.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 272
Temperature: 1.288889
Total energy: -898.085895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.085895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.120910 (E_RNA)
where:
Base-Base interactions energy: -653.109
where: short stacking energy: -246.862
Base-Backbone interact. energy: 0.029
local terms energy: -247.040753
where:
bonds (distance) C4'-P energy: -45.095
bonds (distance) P-C4' energy: -41.967
flat angles C4'-P-C4' energy: -54.877
flat angles P-C4'-P energy: -32.606
tors. eta vs tors. theta energy: -72.496
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -839.600692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.600692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.329355 (E_RNA)
where:
Base-Base interactions energy: -618.554
where: short stacking energy: -228.959
Base-Backbone interact. energy: 4.296
local terms energy: -232.070608
where:
bonds (distance) C4'-P energy: -44.908
bonds (distance) P-C4' energy: -46.194
flat angles C4'-P-C4' energy: -48.993
flat angles P-C4'-P energy: -37.129
tors. eta vs tors. theta energy: -54.848
Dist. restrs. and SS energy: 6.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 273
Temperature: 0.800000
Total energy: -1156.991137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.991137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.987446 (E_RNA)
where:
Base-Base interactions energy: -831.985
where: short stacking energy: -325.339
Base-Backbone interact. energy: -0.326
local terms energy: -325.676974
where:
bonds (distance) C4'-P energy: -59.620
bonds (distance) P-C4' energy: -64.730
flat angles C4'-P-C4' energy: -68.545
flat angles P-C4'-P energy: -43.658
tors. eta vs tors. theta energy: -89.124
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 273
Temperature: 0.861111
Total energy: -1123.107168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.107168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.438287 (E_RNA)
where:
Base-Base interactions energy: -813.410
where: short stacking energy: -314.792
Base-Backbone interact. energy: -0.690
local terms energy: -309.337353
where:
bonds (distance) C4'-P energy: -53.081
bonds (distance) P-C4' energy: -65.503
flat angles C4'-P-C4' energy: -63.635
flat angles P-C4'-P energy: -41.103
tors. eta vs tors. theta energy: -86.016
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 273
Temperature: 0.922222
Total energy: -1092.723917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.723917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.834952 (E_RNA)
where:
Base-Base interactions energy: -794.448
where: short stacking energy: -297.985
Base-Backbone interact. energy: -1.471
local terms energy: -297.915859
where:
bonds (distance) C4'-P energy: -50.030
bonds (distance) P-C4' energy: -62.477
flat angles C4'-P-C4' energy: -65.172
flat angles P-C4'-P energy: -44.945
tors. eta vs tors. theta energy: -75.292
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: 4, replica: 2
=====================================
Write number: 273
Temperature: 0.983333
Total energy: -1046.070282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.070282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.880720 (E_RNA)
where:
Base-Base interactions energy: -745.833
where: short stacking energy: -287.672
Base-Backbone interact. energy: 0.017
local terms energy: -301.064677
where:
bonds (distance) C4'-P energy: -58.024
bonds (distance) P-C4' energy: -55.640
flat angles C4'-P-C4' energy: -65.536
flat angles P-C4'-P energy: -42.745
tors. eta vs tors. theta energy: -79.120
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 273
Temperature: 1.044444
Total energy: -1017.631391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.631391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.586950 (E_RNA)
where:
Base-Base interactions energy: -737.507
where: short stacking energy: -292.934
Base-Backbone interact. energy: -0.798
local terms energy: -283.282139
where:
bonds (distance) C4'-P energy: -57.003
bonds (distance) P-C4' energy: -47.076
flat angles C4'-P-C4' energy: -61.856
flat angles P-C4'-P energy: -39.897
tors. eta vs tors. theta energy: -77.450
Dist. restrs. and SS energy: 3.956 (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: 3
=====================================
Write number: 273
Temperature: 1.105556
Total energy: -993.063931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.063931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.629753 (E_RNA)
where:
Base-Base interactions energy: -711.341
where: short stacking energy: -273.362
Base-Backbone interact. energy: -2.369
local terms energy: -286.919955
where:
bonds (distance) C4'-P energy: -56.192
bonds (distance) P-C4' energy: -47.029
flat angles C4'-P-C4' energy: -64.148
flat angles P-C4'-P energy: -43.574
tors. eta vs tors. theta energy: -75.977
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: 7, replica: 10
=====================================
Write number: 273
Temperature: 1.166667
Total energy: -954.078370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.078370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.383270 (E_RNA)
where:
Base-Base interactions energy: -690.972
where: short stacking energy: -260.088
Base-Backbone interact. energy: -1.524
local terms energy: -262.887302
where:
bonds (distance) C4'-P energy: -40.669
bonds (distance) P-C4' energy: -47.633
flat angles C4'-P-C4' energy: -58.955
flat angles P-C4'-P energy: -48.302
tors. eta vs tors. theta energy: -67.328
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: 1
=====================================
Write number: 273
Temperature: 1.227778
Total energy: -929.739661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.739661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.259388 (E_RNA)
where:
Base-Base interactions energy: -661.961
where: short stacking energy: -247.861
Base-Backbone interact. energy: 1.703
local terms energy: -271.002125
where:
bonds (distance) C4'-P energy: -50.777
bonds (distance) P-C4' energy: -57.696
flat angles C4'-P-C4' energy: -62.654
flat angles P-C4'-P energy: -33.490
tors. eta vs tors. theta energy: -66.385
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 273
Temperature: 1.288889
Total energy: -888.633246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.633246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.269845 (E_RNA)
where:
Base-Base interactions energy: -633.156
where: short stacking energy: -237.368
Base-Backbone interact. energy: 0.897
local terms energy: -263.011086
where:
bonds (distance) C4'-P energy: -51.342
bonds (distance) P-C4' energy: -50.249
flat angles C4'-P-C4' energy: -56.232
flat angles P-C4'-P energy: -40.335
tors. eta vs tors. theta energy: -64.853
Dist. restrs. and SS energy: 6.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -845.395571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.395571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.730914 (E_RNA)
where:
Base-Base interactions energy: -602.190
where: short stacking energy: -232.691
Base-Backbone interact. energy: -0.497
local terms energy: -249.044186
where:
bonds (distance) C4'-P energy: -45.707
bonds (distance) P-C4' energy: -52.619
flat angles C4'-P-C4' energy: -53.097
flat angles P-C4'-P energy: -31.813
tors. eta vs tors. theta energy: -65.808
Dist. restrs. and SS energy: 6.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 274
Temperature: 0.800000
Total energy: -1154.838788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.838788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.162183 (E_RNA)
where:
Base-Base interactions energy: -847.065
where: short stacking energy: -327.264
Base-Backbone interact. energy: -0.450
local terms energy: -307.647289
where:
bonds (distance) C4'-P energy: -57.980
bonds (distance) P-C4' energy: -53.974
flat angles C4'-P-C4' energy: -67.350
flat angles P-C4'-P energy: -45.251
tors. eta vs tors. theta energy: -83.092
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 274
Temperature: 0.861111
Total energy: -1133.573581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.573581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.794306 (E_RNA)
where:
Base-Base interactions energy: -821.833
where: short stacking energy: -312.169
Base-Backbone interact. energy: -1.443
local terms energy: -310.518656
where:
bonds (distance) C4'-P energy: -54.659
bonds (distance) P-C4' energy: -58.475
flat angles C4'-P-C4' energy: -69.543
flat angles P-C4'-P energy: -43.484
tors. eta vs tors. theta energy: -84.358
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 274
Temperature: 0.922222
Total energy: -1092.163279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.163279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.483382 (E_RNA)
where:
Base-Base interactions energy: -785.648
where: short stacking energy: -300.053
Base-Backbone interact. energy: 0.180
local terms energy: -307.015595
where:
bonds (distance) C4'-P energy: -60.742
bonds (distance) P-C4' energy: -58.651
flat angles C4'-P-C4' energy: -59.521
flat angles P-C4'-P energy: -47.897
tors. eta vs tors. theta energy: -80.204
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 274
Temperature: 0.983333
Total energy: -1039.216895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.216895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.038004 (E_RNA)
where:
Base-Base interactions energy: -741.294
where: short stacking energy: -280.370
Base-Backbone interact. energy: 1.752
local terms energy: -300.495983
where:
bonds (distance) C4'-P energy: -59.522
bonds (distance) P-C4' energy: -61.027
flat angles C4'-P-C4' energy: -57.842
flat angles P-C4'-P energy: -44.252
tors. eta vs tors. theta energy: -77.854
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 274
Temperature: 1.044444
Total energy: -1019.428219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.428219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.209214 (E_RNA)
where:
Base-Base interactions energy: -756.470
where: short stacking energy: -285.730
Base-Backbone interact. energy: 0.239
local terms energy: -270.977960
where:
bonds (distance) C4'-P energy: -46.723
bonds (distance) P-C4' energy: -49.647
flat angles C4'-P-C4' energy: -56.440
flat angles P-C4'-P energy: -38.983
tors. eta vs tors. theta energy: -79.185
Dist. restrs. and SS energy: 7.781 (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: 6
=====================================
Write number: 274
Temperature: 1.105556
Total energy: -996.138655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.138655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.482893 (E_RNA)
where:
Base-Base interactions energy: -727.525
where: short stacking energy: -274.253
Base-Backbone interact. energy: -1.325
local terms energy: -272.633475
where:
bonds (distance) C4'-P energy: -48.352
bonds (distance) P-C4' energy: -47.912
flat angles C4'-P-C4' energy: -65.039
flat angles P-C4'-P energy: -38.021
tors. eta vs tors. theta energy: -73.310
Dist. restrs. and SS energy: 5.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 274
Temperature: 1.166667
Total energy: -964.187963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.187963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.231873 (E_RNA)
where:
Base-Base interactions energy: -699.288
where: short stacking energy: -264.996
Base-Backbone interact. energy: -0.846
local terms energy: -266.098032
where:
bonds (distance) C4'-P energy: -45.255
bonds (distance) P-C4' energy: -54.994
flat angles C4'-P-C4' energy: -59.846
flat angles P-C4'-P energy: -42.808
tors. eta vs tors. theta energy: -63.195
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: 8, replica: 1
=====================================
Write number: 274
Temperature: 1.227778
Total energy: -920.217219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.217219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.378367 (E_RNA)
where:
Base-Base interactions energy: -648.993
where: short stacking energy: -250.560
Base-Backbone interact. energy: -1.341
local terms energy: -273.044307
where:
bonds (distance) C4'-P energy: -50.132
bonds (distance) P-C4' energy: -57.356
flat angles C4'-P-C4' energy: -48.716
flat angles P-C4'-P energy: -45.935
tors. eta vs tors. theta energy: -70.905
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: 9, replica: 8
=====================================
Write number: 274
Temperature: 1.288889
Total energy: -835.724676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.724676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.738943 (E_RNA)
where:
Base-Base interactions energy: -611.994
where: short stacking energy: -223.769
Base-Backbone interact. energy: 0.199
local terms energy: -233.944350
where:
bonds (distance) C4'-P energy: -40.998
bonds (distance) P-C4' energy: -57.511
flat angles C4'-P-C4' energy: -50.336
flat angles P-C4'-P energy: -23.979
tors. eta vs tors. theta energy: -61.120
Dist. restrs. and SS energy: 10.014 (S_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: 274
Temperature: 1.350000
Total energy: -861.925002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.925002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.088872 (E_RNA)
where:
Base-Base interactions energy: -632.245
where: short stacking energy: -232.840
Base-Backbone interact. energy: 1.159
local terms energy: -236.002942
where:
bonds (distance) C4'-P energy: -40.677
bonds (distance) P-C4' energy: -42.421
flat angles C4'-P-C4' energy: -49.080
flat angles P-C4'-P energy: -40.937
tors. eta vs tors. theta energy: -62.889
Dist. restrs. and SS energy: 5.164 (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: 5
=====================================
Write number: 275
Temperature: 0.800000
Total energy: -1155.181846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.181846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.327285 (E_RNA)
where:
Base-Base interactions energy: -836.729
where: short stacking energy: -321.503
Base-Backbone interact. energy: -1.094
local terms energy: -317.504113
where:
bonds (distance) C4'-P energy: -58.966
bonds (distance) P-C4' energy: -60.666
flat angles C4'-P-C4' energy: -68.939
flat angles P-C4'-P energy: -44.577
tors. eta vs tors. theta energy: -84.356
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 275
Temperature: 0.861111
Total energy: -1133.249981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.249981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.683917 (E_RNA)
where:
Base-Base interactions energy: -808.925
where: short stacking energy: -320.161
Base-Backbone interact. energy: -0.440
local terms energy: -324.319266
where:
bonds (distance) C4'-P energy: -56.818
bonds (distance) P-C4' energy: -61.983
flat angles C4'-P-C4' energy: -69.601
flat angles P-C4'-P energy: -49.082
tors. eta vs tors. theta energy: -86.835
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: 9
=====================================
Write number: 275
Temperature: 0.922222
Total energy: -1110.114339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.114339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.499669 (E_RNA)
where:
Base-Base interactions energy: -801.587
where: short stacking energy: -300.004
Base-Backbone interact. energy: 2.492
local terms energy: -311.404663
where:
bonds (distance) C4'-P energy: -61.183
bonds (distance) P-C4' energy: -61.576
flat angles C4'-P-C4' energy: -69.728
flat angles P-C4'-P energy: -33.712
tors. eta vs tors. theta energy: -85.205
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 275
Temperature: 0.983333
Total energy: -1033.559746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.559746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.208119 (E_RNA)
where:
Base-Base interactions energy: -752.957
where: short stacking energy: -299.379
Base-Backbone interact. energy: -2.753
local terms energy: -281.498129
where:
bonds (distance) C4'-P energy: -50.063
bonds (distance) P-C4' energy: -56.801
flat angles C4'-P-C4' energy: -53.190
flat angles P-C4'-P energy: -44.101
tors. eta vs tors. theta energy: -77.343
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: 5, replica: 2
=====================================
Write number: 275
Temperature: 1.044444
Total energy: -1011.904700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.904700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.800973 (E_RNA)
where:
Base-Base interactions energy: -738.024
where: short stacking energy: -273.502
Base-Backbone interact. energy: -1.137
local terms energy: -273.639719
where:
bonds (distance) C4'-P energy: -45.260
bonds (distance) P-C4' energy: -59.095
flat angles C4'-P-C4' energy: -58.019
flat angles P-C4'-P energy: -34.997
tors. eta vs tors. theta energy: -76.269
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 275
Temperature: 1.105556
Total energy: -972.345695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.345695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.011838 (E_RNA)
where:
Base-Base interactions energy: -700.714
where: short stacking energy: -272.497
Base-Backbone interact. energy: -3.275
local terms energy: -272.022191
where:
bonds (distance) C4'-P energy: -51.214
bonds (distance) P-C4' energy: -52.449
flat angles C4'-P-C4' energy: -63.154
flat angles P-C4'-P energy: -30.595
tors. eta vs tors. theta energy: -74.610
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: 7, replica: 6
=====================================
Write number: 275
Temperature: 1.166667
Total energy: -965.091646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.091646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.616692 (E_RNA)
where:
Base-Base interactions energy: -695.551
where: short stacking energy: -262.912
Base-Backbone interact. energy: -1.887
local terms energy: -270.178577
where:
bonds (distance) C4'-P energy: -52.673
bonds (distance) P-C4' energy: -46.117
flat angles C4'-P-C4' energy: -58.805
flat angles P-C4'-P energy: -35.625
tors. eta vs tors. theta energy: -76.959
Dist. restrs. and SS energy: 2.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 275
Temperature: 1.227778
Total energy: -946.455414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.455414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.862282 (E_RNA)
where:
Base-Base interactions energy: -680.070
where: short stacking energy: -260.379
Base-Backbone interact. energy: 0.851
local terms energy: -268.643354
where:
bonds (distance) C4'-P energy: -47.940
bonds (distance) P-C4' energy: -53.306
flat angles C4'-P-C4' energy: -49.648
flat angles P-C4'-P energy: -47.570
tors. eta vs tors. theta energy: -70.179
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: 9, replica: 8
=====================================
Write number: 275
Temperature: 1.288889
Total energy: -864.828936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.828936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.102486 (E_RNA)
where:
Base-Base interactions energy: -615.778
where: short stacking energy: -238.176
Base-Backbone interact. energy: -1.938
local terms energy: -253.386521
where:
bonds (distance) C4'-P energy: -48.747
bonds (distance) P-C4' energy: -55.190
flat angles C4'-P-C4' energy: -53.253
flat angles P-C4'-P energy: -32.276
tors. eta vs tors. theta energy: -63.920
Dist. restrs. and SS energy: 6.274 (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: 275
Temperature: 1.350000
Total energy: -856.797803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.797803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.101367 (E_RNA)
where:
Base-Base interactions energy: -621.493
where: short stacking energy: -234.718
Base-Backbone interact. energy: 0.010
local terms energy: -238.618671
where:
bonds (distance) C4'-P energy: -49.615
bonds (distance) P-C4' energy: -47.614
flat angles C4'-P-C4' energy: -44.829
flat angles P-C4'-P energy: -29.256
tors. eta vs tors. theta energy: -67.305
Dist. restrs. and SS energy: 3.304 (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: 4
=====================================
Write number: 276
Temperature: 0.800000
Total energy: -1157.737860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.737860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.112600 (E_RNA)
where:
Base-Base interactions energy: -815.726
where: short stacking energy: -308.258
Base-Backbone interact. energy: -1.039
local terms energy: -341.347874
where:
bonds (distance) C4'-P energy: -62.044
bonds (distance) P-C4' energy: -60.853
flat angles C4'-P-C4' energy: -77.979
flat angles P-C4'-P energy: -48.913
tors. eta vs tors. theta energy: -91.559
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 276
Temperature: 0.861111
Total energy: -1136.696171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.696171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.232521 (E_RNA)
where:
Base-Base interactions energy: -814.349
where: short stacking energy: -308.312
Base-Backbone interact. energy: -0.303
local terms energy: -322.580233
where:
bonds (distance) C4'-P energy: -59.102
bonds (distance) P-C4' energy: -64.170
flat angles C4'-P-C4' energy: -64.512
flat angles P-C4'-P energy: -45.456
tors. eta vs tors. theta energy: -89.340
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: 9
=====================================
Write number: 276
Temperature: 0.922222
Total energy: -1096.114472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.114472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.276061 (E_RNA)
where:
Base-Base interactions energy: -775.046
where: short stacking energy: -286.178
Base-Backbone interact. energy: -1.357
local terms energy: -320.873037
where:
bonds (distance) C4'-P energy: -54.795
bonds (distance) P-C4' energy: -60.747
flat angles C4'-P-C4' energy: -73.814
flat angles P-C4'-P energy: -50.243
tors. eta vs tors. theta energy: -81.274
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 276
Temperature: 0.983333
Total energy: -1051.264278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.264278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.105108 (E_RNA)
where:
Base-Base interactions energy: -755.346
where: short stacking energy: -280.102
Base-Backbone interact. energy: -0.979
local terms energy: -298.779747
where:
bonds (distance) C4'-P energy: -62.270
bonds (distance) P-C4' energy: -64.243
flat angles C4'-P-C4' energy: -64.139
flat angles P-C4'-P energy: -32.260
tors. eta vs tors. theta energy: -75.869
Dist. restrs. and SS energy: 3.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 276
Temperature: 1.044444
Total energy: -1030.986798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.986798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.590421 (E_RNA)
where:
Base-Base interactions energy: -743.736
where: short stacking energy: -280.183
Base-Backbone interact. energy: -0.840
local terms energy: -288.013958
where:
bonds (distance) C4'-P energy: -51.961
bonds (distance) P-C4' energy: -51.163
flat angles C4'-P-C4' energy: -67.752
flat angles P-C4'-P energy: -33.683
tors. eta vs tors. theta energy: -83.455
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 276
Temperature: 1.105556
Total energy: -968.683046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.683046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.151220 (E_RNA)
where:
Base-Base interactions energy: -715.153
where: short stacking energy: -268.603
Base-Backbone interact. energy: -3.583
local terms energy: -251.415715
where:
bonds (distance) C4'-P energy: -49.543
bonds (distance) P-C4' energy: -44.620
flat angles C4'-P-C4' energy: -59.188
flat angles P-C4'-P energy: -31.198
tors. eta vs tors. theta energy: -66.867
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 276
Temperature: 1.166667
Total energy: -970.050513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.050513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.184389 (E_RNA)
where:
Base-Base interactions energy: -683.838
where: short stacking energy: -272.761
Base-Backbone interact. energy: -0.692
local terms energy: -288.654502
where:
bonds (distance) C4'-P energy: -54.725
bonds (distance) P-C4' energy: -54.404
flat angles C4'-P-C4' energy: -61.437
flat angles P-C4'-P energy: -40.495
tors. eta vs tors. theta energy: -77.594
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: 8, replica: 1
=====================================
Write number: 276
Temperature: 1.227778
Total energy: -941.838153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.838153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.217035 (E_RNA)
where:
Base-Base interactions energy: -692.947
where: short stacking energy: -263.707
Base-Backbone interact. energy: 0.183
local terms energy: -250.452859
where:
bonds (distance) C4'-P energy: -39.012
bonds (distance) P-C4' energy: -53.660
flat angles C4'-P-C4' energy: -49.542
flat angles P-C4'-P energy: -40.440
tors. eta vs tors. theta energy: -67.800
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 276
Temperature: 1.288889
Total energy: -879.842199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.842199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.037509 (E_RNA)
where:
Base-Base interactions energy: -650.160
where: short stacking energy: -252.155
Base-Backbone interact. energy: 1.368
local terms energy: -237.245218
where:
bonds (distance) C4'-P energy: -42.182
bonds (distance) P-C4' energy: -50.183
flat angles C4'-P-C4' energy: -48.542
flat angles P-C4'-P energy: -23.274
tors. eta vs tors. theta energy: -73.065
Dist. restrs. and SS energy: 6.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -838.471322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.471322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.896169 (E_RNA)
where:
Base-Base interactions energy: -597.032
where: short stacking energy: -224.993
Base-Backbone interact. energy: 0.583
local terms energy: -246.447198
where:
bonds (distance) C4'-P energy: -49.150
bonds (distance) P-C4' energy: -49.937
flat angles C4'-P-C4' energy: -50.601
flat angles P-C4'-P energy: -38.070
tors. eta vs tors. theta energy: -58.690
Dist. restrs. and SS energy: 4.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 277
Temperature: 0.800000
Total energy: -1139.989574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.989574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.650420 (E_RNA)
where:
Base-Base interactions energy: -814.592
where: short stacking energy: -306.139
Base-Backbone interact. energy: -1.413
local terms energy: -324.644675
where:
bonds (distance) C4'-P energy: -61.529
bonds (distance) P-C4' energy: -63.432
flat angles C4'-P-C4' energy: -68.423
flat angles P-C4'-P energy: -50.034
tors. eta vs tors. theta energy: -81.226
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 277
Temperature: 0.861111
Total energy: -1160.573435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.573435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.116278 (E_RNA)
where:
Base-Base interactions energy: -832.538
where: short stacking energy: -315.622
Base-Backbone interact. energy: -0.072
local terms energy: -328.506182
where:
bonds (distance) C4'-P energy: -66.225
bonds (distance) P-C4' energy: -59.669
flat angles C4'-P-C4' energy: -68.774
flat angles P-C4'-P energy: -47.039
tors. eta vs tors. theta energy: -86.798
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: 3, replica: 9
=====================================
Write number: 277
Temperature: 0.922222
Total energy: -1103.111673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.111673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.286264 (E_RNA)
where:
Base-Base interactions energy: -789.933
where: short stacking energy: -297.589
Base-Backbone interact. energy: -1.329
local terms energy: -313.024329
where:
bonds (distance) C4'-P energy: -52.081
bonds (distance) P-C4' energy: -60.870
flat angles C4'-P-C4' energy: -64.897
flat angles P-C4'-P energy: -49.609
tors. eta vs tors. theta energy: -85.567
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: 4, replica: 2
=====================================
Write number: 277
Temperature: 0.983333
Total energy: -1042.265927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.265927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.121146 (E_RNA)
where:
Base-Base interactions energy: -750.515
where: short stacking energy: -286.835
Base-Backbone interact. energy: -1.581
local terms energy: -291.025587
where:
bonds (distance) C4'-P energy: -62.690
bonds (distance) P-C4' energy: -50.767
flat angles C4'-P-C4' energy: -63.792
flat angles P-C4'-P energy: -34.949
tors. eta vs tors. theta energy: -78.827
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 277
Temperature: 1.044444
Total energy: -1008.048623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.048623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.754180 (E_RNA)
where:
Base-Base interactions energy: -737.457
where: short stacking energy: -289.918
Base-Backbone interact. energy: 1.358
local terms energy: -272.655883
where:
bonds (distance) C4'-P energy: -39.702
bonds (distance) P-C4' energy: -52.957
flat angles C4'-P-C4' energy: -64.065
flat angles P-C4'-P energy: -37.761
tors. eta vs tors. theta energy: -78.171
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 277
Temperature: 1.105556
Total energy: -980.280704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.280704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.117234 (E_RNA)
where:
Base-Base interactions energy: -696.153
where: short stacking energy: -266.185
Base-Backbone interact. energy: -2.894
local terms energy: -282.070989
where:
bonds (distance) C4'-P energy: -53.559
bonds (distance) P-C4' energy: -51.980
flat angles C4'-P-C4' energy: -63.198
flat angles P-C4'-P energy: -44.842
tors. eta vs tors. theta energy: -68.491
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 277
Temperature: 1.166667
Total energy: -959.448906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.448906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.594235 (E_RNA)
where:
Base-Base interactions energy: -693.499
where: short stacking energy: -276.754
Base-Backbone interact. energy: -1.359
local terms energy: -269.736015
where:
bonds (distance) C4'-P energy: -39.955
bonds (distance) P-C4' energy: -46.921
flat angles C4'-P-C4' energy: -70.462
flat angles P-C4'-P energy: -35.509
tors. eta vs tors. theta energy: -76.890
Dist. restrs. and SS energy: 5.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 277
Temperature: 1.227778
Total energy: -968.659658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.659658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.015677 (E_RNA)
where:
Base-Base interactions energy: -702.964
where: short stacking energy: -277.068
Base-Backbone interact. energy: 5.867
local terms energy: -272.918748
where:
bonds (distance) C4'-P energy: -47.496
bonds (distance) P-C4' energy: -54.525
flat angles C4'-P-C4' energy: -58.757
flat angles P-C4'-P energy: -27.812
tors. eta vs tors. theta energy: -84.329
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: 9, replica: 7
=====================================
Write number: 277
Temperature: 1.288889
Total energy: -902.082606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.082606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.416887 (E_RNA)
where:
Base-Base interactions energy: -652.047
where: short stacking energy: -253.036
Base-Backbone interact. energy: -1.496
local terms energy: -252.873432
where:
bonds (distance) C4'-P energy: -51.116
bonds (distance) P-C4' energy: -54.105
flat angles C4'-P-C4' energy: -51.437
flat angles P-C4'-P energy: -30.103
tors. eta vs tors. theta energy: -66.111
Dist. restrs. and SS energy: 4.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -833.899302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.899302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.160069 (E_RNA)
where:
Base-Base interactions energy: -612.137
where: short stacking energy: -236.350
Base-Backbone interact. energy: -0.165
local terms energy: -228.858063
where:
bonds (distance) C4'-P energy: -50.617
bonds (distance) P-C4' energy: -43.090
flat angles C4'-P-C4' energy: -44.989
flat angles P-C4'-P energy: -28.142
tors. eta vs tors. theta energy: -62.020
Dist. restrs. and SS energy: 7.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 278
Temperature: 0.800000
Total energy: -1138.791344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.791344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.554455 (E_RNA)
where:
Base-Base interactions energy: -816.063
where: short stacking energy: -316.088
Base-Backbone interact. energy: -0.234
local terms energy: -324.256876
where:
bonds (distance) C4'-P energy: -55.303
bonds (distance) P-C4' energy: -67.379
flat angles C4'-P-C4' energy: -70.961
flat angles P-C4'-P energy: -41.927
tors. eta vs tors. theta energy: -88.687
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: 2, replica: 4
=====================================
Write number: 278
Temperature: 0.861111
Total energy: -1127.893704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.893704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.724307 (E_RNA)
where:
Base-Base interactions energy: -799.731
where: short stacking energy: -306.045
Base-Backbone interact. energy: 0.254
local terms energy: -329.247620
where:
bonds (distance) C4'-P energy: -67.880
bonds (distance) P-C4' energy: -67.254
flat angles C4'-P-C4' energy: -66.956
flat angles P-C4'-P energy: -41.578
tors. eta vs tors. theta energy: -85.579
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: 3, replica: 2
=====================================
Write number: 278
Temperature: 0.922222
Total energy: -1067.948348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.948348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.733969 (E_RNA)
where:
Base-Base interactions energy: -777.423
where: short stacking energy: -315.417
Base-Backbone interact. energy: 1.168
local terms energy: -292.479239
where:
bonds (distance) C4'-P energy: -54.537
bonds (distance) P-C4' energy: -55.919
flat angles C4'-P-C4' energy: -62.631
flat angles P-C4'-P energy: -42.339
tors. eta vs tors. theta energy: -77.053
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 278
Temperature: 0.983333
Total energy: -1071.901645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.901645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.339625 (E_RNA)
where:
Base-Base interactions energy: -775.325
where: short stacking energy: -295.743
Base-Backbone interact. energy: 1.235
local terms energy: -299.249637
where:
bonds (distance) C4'-P energy: -53.861
bonds (distance) P-C4' energy: -57.838
flat angles C4'-P-C4' energy: -63.777
flat angles P-C4'-P energy: -43.257
tors. eta vs tors. theta energy: -80.516
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: 3
=====================================
Write number: 278
Temperature: 1.044444
Total energy: -1022.237725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.237725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.265223 (E_RNA)
where:
Base-Base interactions energy: -746.846
where: short stacking energy: -275.249
Base-Backbone interact. energy: 0.887
local terms energy: -279.306445
where:
bonds (distance) C4'-P energy: -52.457
bonds (distance) P-C4' energy: -47.580
flat angles C4'-P-C4' energy: -62.539
flat angles P-C4'-P energy: -46.946
tors. eta vs tors. theta energy: -69.784
Dist. restrs. and SS energy: 3.027 (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: 10
=====================================
Write number: 278
Temperature: 1.105556
Total energy: -991.069670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.069670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.985561 (E_RNA)
where:
Base-Base interactions energy: -721.415
where: short stacking energy: -274.100
Base-Backbone interact. energy: -2.072
local terms energy: -269.498230
where:
bonds (distance) C4'-P energy: -36.587
bonds (distance) P-C4' energy: -55.697
flat angles C4'-P-C4' energy: -57.463
flat angles P-C4'-P energy: -50.068
tors. eta vs tors. theta energy: -69.683
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 278
Temperature: 1.166667
Total energy: -957.498766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.498766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.269877 (E_RNA)
where:
Base-Base interactions energy: -690.476
where: short stacking energy: -260.417
Base-Backbone interact. energy: -1.363
local terms energy: -266.430393
where:
bonds (distance) C4'-P energy: -42.001
bonds (distance) P-C4' energy: -53.941
flat angles C4'-P-C4' energy: -53.754
flat angles P-C4'-P energy: -39.411
tors. eta vs tors. theta energy: -77.324
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 278
Temperature: 1.227778
Total energy: -932.446754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.446754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.504218 (E_RNA)
where:
Base-Base interactions energy: -673.783
where: short stacking energy: -272.216
Base-Backbone interact. energy: 0.698
local terms energy: -265.418397
where:
bonds (distance) C4'-P energy: -49.099
bonds (distance) P-C4' energy: -47.271
flat angles C4'-P-C4' energy: -50.775
flat angles P-C4'-P energy: -36.940
tors. eta vs tors. theta energy: -81.334
Dist. restrs. and SS energy: 6.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 278
Temperature: 1.288889
Total energy: -882.994930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.994930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.008084 (E_RNA)
where:
Base-Base interactions energy: -620.528
where: short stacking energy: -234.195
Base-Backbone interact. energy: 0.328
local terms energy: -267.808563
where:
bonds (distance) C4'-P energy: -52.865
bonds (distance) P-C4' energy: -56.915
flat angles C4'-P-C4' energy: -55.289
flat angles P-C4'-P energy: -35.631
tors. eta vs tors. theta energy: -67.109
Dist. restrs. and SS energy: 5.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -885.585136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.585136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.474561 (E_RNA)
where:
Base-Base interactions energy: -644.591
where: short stacking energy: -248.250
Base-Backbone interact. energy: -2.037
local terms energy: -244.846521
where:
bonds (distance) C4'-P energy: -48.108
bonds (distance) P-C4' energy: -49.327
flat angles C4'-P-C4' energy: -52.602
flat angles P-C4'-P energy: -34.436
tors. eta vs tors. theta energy: -60.373
Dist. restrs. and SS energy: 5.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 279
Temperature: 0.800000
Total energy: -1149.702774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.702774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.270626 (E_RNA)
where:
Base-Base interactions energy: -830.377
where: short stacking energy: -323.205
Base-Backbone interact. energy: -1.464
local terms energy: -318.429723
where:
bonds (distance) C4'-P energy: -58.596
bonds (distance) P-C4' energy: -59.857
flat angles C4'-P-C4' energy: -71.219
flat angles P-C4'-P energy: -38.056
tors. eta vs tors. theta energy: -90.701
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: 4
=====================================
Write number: 279
Temperature: 0.861111
Total energy: -1128.438677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.438677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.649429 (E_RNA)
where:
Base-Base interactions energy: -819.622
where: short stacking energy: -299.090
Base-Backbone interact. energy: 0.860
local terms energy: -309.887503
where:
bonds (distance) C4'-P energy: -57.654
bonds (distance) P-C4' energy: -64.047
flat angles C4'-P-C4' energy: -69.786
flat angles P-C4'-P energy: -39.375
tors. eta vs tors. theta energy: -79.026
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 279
Temperature: 0.922222
Total energy: -1078.197241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.197241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.129540 (E_RNA)
where:
Base-Base interactions energy: -770.851
where: short stacking energy: -285.779
Base-Backbone interact. energy: 0.608
local terms energy: -308.886492
where:
bonds (distance) C4'-P energy: -66.921
bonds (distance) P-C4' energy: -64.065
flat angles C4'-P-C4' energy: -61.649
flat angles P-C4'-P energy: -34.546
tors. eta vs tors. theta energy: -81.705
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: 4, replica: 9
=====================================
Write number: 279
Temperature: 0.983333
Total energy: -1080.216629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.216629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.758771 (E_RNA)
where:
Base-Base interactions energy: -794.981
where: short stacking energy: -295.687
Base-Backbone interact. energy: 1.372
local terms energy: -288.149856
where:
bonds (distance) C4'-P energy: -59.582
bonds (distance) P-C4' energy: -46.447
flat angles C4'-P-C4' energy: -60.798
flat angles P-C4'-P energy: -45.779
tors. eta vs tors. theta energy: -75.543
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 279
Temperature: 1.044444
Total energy: -1018.968002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.968002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.347497 (E_RNA)
where:
Base-Base interactions energy: -730.455
where: short stacking energy: -288.323
Base-Backbone interact. energy: -1.991
local terms energy: -288.901573
where:
bonds (distance) C4'-P energy: -56.332
bonds (distance) P-C4' energy: -49.399
flat angles C4'-P-C4' energy: -61.833
flat angles P-C4'-P energy: -40.102
tors. eta vs tors. theta energy: -81.237
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 279
Temperature: 1.105556
Total energy: -985.012689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.012689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.991288 (E_RNA)
where:
Base-Base interactions energy: -693.702
where: short stacking energy: -273.301
Base-Backbone interact. energy: 2.302
local terms energy: -295.590480
where:
bonds (distance) C4'-P energy: -58.900
bonds (distance) P-C4' energy: -55.674
flat angles C4'-P-C4' energy: -64.451
flat angles P-C4'-P energy: -49.131
tors. eta vs tors. theta energy: -67.434
Dist. restrs. and SS energy: 1.979 (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: 1
=====================================
Write number: 279
Temperature: 1.166667
Total energy: -981.865240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.865240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.461282 (E_RNA)
where:
Base-Base interactions energy: -714.804
where: short stacking energy: -278.203
Base-Backbone interact. energy: 1.202
local terms energy: -268.859441
where:
bonds (distance) C4'-P energy: -44.558
bonds (distance) P-C4' energy: -50.051
flat angles C4'-P-C4' energy: -65.565
flat angles P-C4'-P energy: -35.188
tors. eta vs tors. theta energy: -73.497
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 279
Temperature: 1.227778
Total energy: -911.299940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.299940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.750755 (E_RNA)
where:
Base-Base interactions energy: -653.213
where: short stacking energy: -257.119
Base-Backbone interact. energy: -2.380
local terms energy: -258.157511
where:
bonds (distance) C4'-P energy: -31.535
bonds (distance) P-C4' energy: -61.839
flat angles C4'-P-C4' energy: -57.570
flat angles P-C4'-P energy: -40.518
tors. eta vs tors. theta energy: -66.696
Dist. restrs. and SS energy: 2.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 279
Temperature: 1.288889
Total energy: -905.744723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.744723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.507496 (E_RNA)
where:
Base-Base interactions energy: -651.188
where: short stacking energy: -252.157
Base-Backbone interact. energy: 0.582
local terms energy: -258.901350
where:
bonds (distance) C4'-P energy: -44.285
bonds (distance) P-C4' energy: -45.245
flat angles C4'-P-C4' energy: -56.890
flat angles P-C4'-P energy: -35.148
tors. eta vs tors. theta energy: -77.335
Dist. restrs. and SS energy: 3.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -865.257409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.257409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.368085 (E_RNA)
where:
Base-Base interactions energy: -612.110
where: short stacking energy: -230.173
Base-Backbone interact. energy: -0.534
local terms energy: -256.724549
where:
bonds (distance) C4'-P energy: -50.999
bonds (distance) P-C4' energy: -50.495
flat angles C4'-P-C4' energy: -55.345
flat angles P-C4'-P energy: -28.721
tors. eta vs tors. theta energy: -71.165
Dist. restrs. and SS energy: 4.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 280
Temperature: 0.800000
Total energy: -1166.573403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.573403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.008812 (E_RNA)
where:
Base-Base interactions energy: -833.098
where: short stacking energy: -324.195
Base-Backbone interact. energy: -0.653
local terms energy: -333.257466
where:
bonds (distance) C4'-P energy: -58.272
bonds (distance) P-C4' energy: -67.244
flat angles C4'-P-C4' energy: -71.170
flat angles P-C4'-P energy: -45.664
tors. eta vs tors. theta energy: -90.908
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 280
Temperature: 0.861111
Total energy: -1134.427537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.427537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.797903 (E_RNA)
where:
Base-Base interactions energy: -817.227
where: short stacking energy: -309.056
Base-Backbone interact. energy: -2.014
local terms energy: -315.556736
where:
bonds (distance) C4'-P energy: -56.168
bonds (distance) P-C4' energy: -62.119
flat angles C4'-P-C4' energy: -71.062
flat angles P-C4'-P energy: -44.575
tors. eta vs tors. theta energy: -81.632
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 280
Temperature: 0.922222
Total energy: -1078.410631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.410631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.941683 (E_RNA)
where:
Base-Base interactions energy: -773.080
where: short stacking energy: -289.949
Base-Backbone interact. energy: 0.014
local terms energy: -305.875123
where:
bonds (distance) C4'-P energy: -60.210
bonds (distance) P-C4' energy: -63.825
flat angles C4'-P-C4' energy: -67.669
flat angles P-C4'-P energy: -40.668
tors. eta vs tors. theta energy: -73.502
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 280
Temperature: 0.983333
Total energy: -1072.226124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.226124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.152165 (E_RNA)
where:
Base-Base interactions energy: -764.799
where: short stacking energy: -289.937
Base-Backbone interact. energy: -2.282
local terms energy: -307.071119
where:
bonds (distance) C4'-P energy: -64.229
bonds (distance) P-C4' energy: -53.580
flat angles C4'-P-C4' energy: -61.105
flat angles P-C4'-P energy: -46.953
tors. eta vs tors. theta energy: -81.205
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: 5, replica: 10
=====================================
Write number: 280
Temperature: 1.044444
Total energy: -1009.307943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.307943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.607393 (E_RNA)
where:
Base-Base interactions energy: -721.918
where: short stacking energy: -275.728
Base-Backbone interact. energy: -0.668
local terms energy: -288.021279
where:
bonds (distance) C4'-P energy: -53.167
bonds (distance) P-C4' energy: -56.744
flat angles C4'-P-C4' energy: -63.035
flat angles P-C4'-P energy: -37.635
tors. eta vs tors. theta energy: -77.440
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: 6, replica: 3
=====================================
Write number: 280
Temperature: 1.105556
Total energy: -990.680639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.680639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.499911 (E_RNA)
where:
Base-Base interactions energy: -716.058
where: short stacking energy: -275.517
Base-Backbone interact. energy: -0.830
local terms energy: -278.611928
where:
bonds (distance) C4'-P energy: -50.410
bonds (distance) P-C4' energy: -54.359
flat angles C4'-P-C4' energy: -59.285
flat angles P-C4'-P energy: -40.693
tors. eta vs tors. theta energy: -73.865
Dist. restrs. and SS energy: 4.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 280
Temperature: 1.166667
Total energy: -973.720794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.720794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.596232 (E_RNA)
where:
Base-Base interactions energy: -708.419
where: short stacking energy: -266.689
Base-Backbone interact. energy: -0.383
local terms energy: -269.794385
where:
bonds (distance) C4'-P energy: -57.776
bonds (distance) P-C4' energy: -43.044
flat angles C4'-P-C4' energy: -64.381
flat angles P-C4'-P energy: -30.980
tors. eta vs tors. theta energy: -73.614
Dist. restrs. and SS energy: 4.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 280
Temperature: 1.227778
Total energy: -863.026849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.026849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.314947 (E_RNA)
where:
Base-Base interactions energy: -634.062
where: short stacking energy: -233.313
Base-Backbone interact. energy: 1.432
local terms energy: -235.684437
where:
bonds (distance) C4'-P energy: -39.515
bonds (distance) P-C4' energy: -43.770
flat angles C4'-P-C4' energy: -52.303
flat angles P-C4'-P energy: -36.714
tors. eta vs tors. theta energy: -63.382
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: 9, replica: 6
=====================================
Write number: 280
Temperature: 1.288889
Total energy: -931.885379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.885379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.278336 (E_RNA)
where:
Base-Base interactions energy: -682.597
where: short stacking energy: -253.107
Base-Backbone interact. energy: -2.463
local terms energy: -256.218685
where:
bonds (distance) C4'-P energy: -52.232
bonds (distance) P-C4' energy: -45.040
flat angles C4'-P-C4' energy: -53.666
flat angles P-C4'-P energy: -31.048
tors. eta vs tors. theta energy: -74.234
Dist. restrs. and SS energy: 9.393 (S_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: 280
Temperature: 1.350000
Total energy: -873.273596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.273596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.789474 (E_RNA)
where:
Base-Base interactions energy: -619.682
where: short stacking energy: -233.644
Base-Backbone interact. energy: 1.667
local terms energy: -257.774452
where:
bonds (distance) C4'-P energy: -44.158
bonds (distance) P-C4' energy: -51.016
flat angles C4'-P-C4' energy: -53.824
flat angles P-C4'-P energy: -38.818
tors. eta vs tors. theta energy: -69.958
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: 1, replica: 5
=====================================
Write number: 281
Temperature: 0.800000
Total energy: -1169.174152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.174152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.812154 (E_RNA)
where:
Base-Base interactions energy: -837.064
where: short stacking energy: -327.649
Base-Backbone interact. energy: -0.524
local terms energy: -332.224034
where:
bonds (distance) C4'-P energy: -59.244
bonds (distance) P-C4' energy: -64.132
flat angles C4'-P-C4' energy: -71.150
flat angles P-C4'-P energy: -48.691
tors. eta vs tors. theta energy: -89.007
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: 2
=====================================
Write number: 281
Temperature: 0.861111
Total energy: -1111.747579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.747579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.234655 (E_RNA)
where:
Base-Base interactions energy: -805.865
where: short stacking energy: -304.236
Base-Backbone interact. energy: -2.217
local terms energy: -304.151952
where:
bonds (distance) C4'-P energy: -60.295
bonds (distance) P-C4' energy: -58.701
flat angles C4'-P-C4' energy: -66.538
flat angles P-C4'-P energy: -41.919
tors. eta vs tors. theta energy: -76.698
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: 4
=====================================
Write number: 281
Temperature: 0.922222
Total energy: -1106.439690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.439690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.949305 (E_RNA)
where:
Base-Base interactions energy: -796.812
where: short stacking energy: -305.069
Base-Backbone interact. energy: -0.258
local terms energy: -309.878929
where:
bonds (distance) C4'-P energy: -58.803
bonds (distance) P-C4' energy: -61.228
flat angles C4'-P-C4' energy: -67.662
flat angles P-C4'-P energy: -38.711
tors. eta vs tors. theta energy: -83.476
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: 9
=====================================
Write number: 281
Temperature: 0.983333
Total energy: -1090.954065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.954065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.624248 (E_RNA)
where:
Base-Base interactions energy: -789.037
where: short stacking energy: -293.975
Base-Backbone interact. energy: -2.578
local terms energy: -300.009703
where:
bonds (distance) C4'-P energy: -55.463
bonds (distance) P-C4' energy: -56.228
flat angles C4'-P-C4' energy: -66.325
flat angles P-C4'-P energy: -40.532
tors. eta vs tors. theta energy: -81.462
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 281
Temperature: 1.044444
Total energy: -1022.996679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.996679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.463510 (E_RNA)
where:
Base-Base interactions energy: -731.107
where: short stacking energy: -273.470
Base-Backbone interact. energy: -1.999
local terms energy: -291.357787
where:
bonds (distance) C4'-P energy: -56.708
bonds (distance) P-C4' energy: -44.609
flat angles C4'-P-C4' energy: -69.901
flat angles P-C4'-P energy: -49.949
tors. eta vs tors. theta energy: -70.191
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 281
Temperature: 1.105556
Total energy: -1004.563647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.563647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.284189 (E_RNA)
where:
Base-Base interactions energy: -719.877
where: short stacking energy: -270.863
Base-Backbone interact. energy: 1.098
local terms energy: -287.504914
where:
bonds (distance) C4'-P energy: -53.545
bonds (distance) P-C4' energy: -54.164
flat angles C4'-P-C4' energy: -60.489
flat angles P-C4'-P energy: -37.072
tors. eta vs tors. theta energy: -82.234
Dist. restrs. and SS energy: 1.721 (S_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: 281
Temperature: 1.166667
Total energy: -959.037004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.037004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.293808 (E_RNA)
where:
Base-Base interactions energy: -706.929
where: short stacking energy: -269.588
Base-Backbone interact. energy: 1.445
local terms energy: -257.810093
where:
bonds (distance) C4'-P energy: -49.205
bonds (distance) P-C4' energy: -45.393
flat angles C4'-P-C4' energy: -55.858
flat angles P-C4'-P energy: -40.200
tors. eta vs tors. theta energy: -67.155
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: 8, replica: 6
=====================================
Write number: 281
Temperature: 1.227778
Total energy: -941.400424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.400424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.406093 (E_RNA)
where:
Base-Base interactions energy: -670.597
where: short stacking energy: -260.179
Base-Backbone interact. energy: -0.790
local terms energy: -281.019188
where:
bonds (distance) C4'-P energy: -50.682
bonds (distance) P-C4' energy: -56.262
flat angles C4'-P-C4' energy: -61.896
flat angles P-C4'-P energy: -38.798
tors. eta vs tors. theta energy: -73.382
Dist. restrs. and SS energy: 11.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 281
Temperature: 1.288889
Total energy: -861.452471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.452471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.676223 (E_RNA)
where:
Base-Base interactions energy: -614.397
where: short stacking energy: -233.177
Base-Backbone interact. energy: -0.750
local terms energy: -249.528815
where:
bonds (distance) C4'-P energy: -41.189
bonds (distance) P-C4' energy: -58.443
flat angles C4'-P-C4' energy: -53.873
flat angles P-C4'-P energy: -30.752
tors. eta vs tors. theta energy: -65.272
Dist. restrs. and SS energy: 3.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -858.319401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.319401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.081721 (E_RNA)
where:
Base-Base interactions energy: -623.970
where: short stacking energy: -238.664
Base-Backbone interact. energy: -2.678
local terms energy: -236.434553
where:
bonds (distance) C4'-P energy: -41.988
bonds (distance) P-C4' energy: -43.808
flat angles C4'-P-C4' energy: -51.988
flat angles P-C4'-P energy: -31.934
tors. eta vs tors. theta energy: -66.717
Dist. restrs. and SS energy: 4.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 282
Temperature: 0.800000
Total energy: -1167.733546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.733546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.007756 (E_RNA)
where:
Base-Base interactions energy: -830.542
where: short stacking energy: -307.561
Base-Backbone interact. energy: -1.420
local terms energy: -336.045910
where:
bonds (distance) C4'-P energy: -61.915
bonds (distance) P-C4' energy: -69.504
flat angles C4'-P-C4' energy: -71.614
flat angles P-C4'-P energy: -39.587
tors. eta vs tors. theta energy: -93.426
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 282
Temperature: 0.861111
Total energy: -1101.948877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.948877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.888266 (E_RNA)
where:
Base-Base interactions energy: -784.980
where: short stacking energy: -302.480
Base-Backbone interact. energy: -1.154
local terms energy: -316.753912
where:
bonds (distance) C4'-P energy: -60.798
bonds (distance) P-C4' energy: -65.531
flat angles C4'-P-C4' energy: -61.835
flat angles P-C4'-P energy: -48.618
tors. eta vs tors. theta energy: -79.973
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 282
Temperature: 0.922222
Total energy: -1074.041694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.041694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.603445 (E_RNA)
where:
Base-Base interactions energy: -766.486
where: short stacking energy: -279.820
Base-Backbone interact. energy: -1.412
local terms energy: -306.705941
where:
bonds (distance) C4'-P energy: -47.916
bonds (distance) P-C4' energy: -62.971
flat angles C4'-P-C4' energy: -66.259
flat angles P-C4'-P energy: -47.441
tors. eta vs tors. theta energy: -82.119
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 282
Temperature: 0.983333
Total energy: -1066.927768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.927768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.440190 (E_RNA)
where:
Base-Base interactions energy: -765.039
where: short stacking energy: -291.214
Base-Backbone interact. energy: -0.671
local terms energy: -301.729878
where:
bonds (distance) C4'-P energy: -51.253
bonds (distance) P-C4' energy: -62.315
flat angles C4'-P-C4' energy: -66.932
flat angles P-C4'-P energy: -38.990
tors. eta vs tors. theta energy: -82.239
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 282
Temperature: 1.044444
Total energy: -1012.027636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.027636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.718854 (E_RNA)
where:
Base-Base interactions energy: -743.478
where: short stacking energy: -267.579
Base-Backbone interact. energy: 0.795
local terms energy: -271.035389
where:
bonds (distance) C4'-P energy: -56.396
bonds (distance) P-C4' energy: -50.051
flat angles C4'-P-C4' energy: -58.106
flat angles P-C4'-P energy: -31.661
tors. eta vs tors. theta energy: -74.821
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: 6, replica: 1
=====================================
Write number: 282
Temperature: 1.105556
Total energy: -1004.172248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.172248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.994657 (E_RNA)
where:
Base-Base interactions energy: -733.301
where: short stacking energy: -279.997
Base-Backbone interact. energy: 3.753
local terms energy: -275.446435
where:
bonds (distance) C4'-P energy: -54.908
bonds (distance) P-C4' energy: -55.197
flat angles C4'-P-C4' energy: -59.210
flat angles P-C4'-P energy: -35.691
tors. eta vs tors. theta energy: -70.440
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 282
Temperature: 1.166667
Total energy: -965.600733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.600733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.945263 (E_RNA)
where:
Base-Base interactions energy: -711.300
where: short stacking energy: -269.004
Base-Backbone interact. energy: 8.399
local terms energy: -269.044299
where:
bonds (distance) C4'-P energy: -50.675
bonds (distance) P-C4' energy: -45.664
flat angles C4'-P-C4' energy: -59.837
flat angles P-C4'-P energy: -39.476
tors. eta vs tors. theta energy: -73.392
Dist. restrs. and SS energy: 6.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 282
Temperature: 1.227778
Total energy: -913.045625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.045625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.815877 (E_RNA)
where:
Base-Base interactions energy: -675.572
where: short stacking energy: -258.447
Base-Backbone interact. energy: -0.206
local terms energy: -243.037849
where:
bonds (distance) C4'-P energy: -39.372
bonds (distance) P-C4' energy: -50.971
flat angles C4'-P-C4' energy: -50.819
flat angles P-C4'-P energy: -37.805
tors. eta vs tors. theta energy: -64.070
Dist. restrs. and SS energy: 5.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 282
Temperature: 1.288889
Total energy: -887.403952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.403952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.249096 (E_RNA)
where:
Base-Base interactions energy: -646.697
where: short stacking energy: -252.896
Base-Backbone interact. energy: -1.664
local terms energy: -249.888494
where:
bonds (distance) C4'-P energy: -36.134
bonds (distance) P-C4' energy: -44.974
flat angles C4'-P-C4' energy: -65.136
flat angles P-C4'-P energy: -37.247
tors. eta vs tors. theta energy: -66.399
Dist. restrs. and SS energy: 10.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -851.020759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.020759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.400038 (E_RNA)
where:
Base-Base interactions energy: -637.072
where: short stacking energy: -246.743
Base-Backbone interact. energy: -2.478
local terms energy: -217.850795
where:
bonds (distance) C4'-P energy: -38.310
bonds (distance) P-C4' energy: -38.907
flat angles C4'-P-C4' energy: -40.911
flat angles P-C4'-P energy: -35.212
tors. eta vs tors. theta energy: -64.511
Dist. restrs. and SS energy: 6.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 283
Temperature: 0.800000
Total energy: -1166.323688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.323688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.621070 (E_RNA)
where:
Base-Base interactions energy: -839.247
where: short stacking energy: -321.806
Base-Backbone interact. energy: -0.564
local terms energy: -326.810154
where:
bonds (distance) C4'-P energy: -65.284
bonds (distance) P-C4' energy: -56.658
flat angles C4'-P-C4' energy: -74.499
flat angles P-C4'-P energy: -45.797
tors. eta vs tors. theta energy: -84.572
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: 9
=====================================
Write number: 283
Temperature: 0.861111
Total energy: -1114.459898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.459898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.965002 (E_RNA)
where:
Base-Base interactions energy: -795.626
where: short stacking energy: -303.504
Base-Backbone interact. energy: -2.504
local terms energy: -316.834362
where:
bonds (distance) C4'-P energy: -63.417
bonds (distance) P-C4' energy: -58.507
flat angles C4'-P-C4' energy: -69.486
flat angles P-C4'-P energy: -42.387
tors. eta vs tors. theta energy: -83.037
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 283
Temperature: 0.922222
Total energy: -1083.709321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.709321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.278878 (E_RNA)
where:
Base-Base interactions energy: -784.318
where: short stacking energy: -297.477
Base-Backbone interact. energy: 0.982
local terms energy: -300.942786
where:
bonds (distance) C4'-P energy: -54.804
bonds (distance) P-C4' energy: -61.739
flat angles C4'-P-C4' energy: -66.338
flat angles P-C4'-P energy: -39.562
tors. eta vs tors. theta energy: -78.499
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: 4, replica: 4
=====================================
Write number: 283
Temperature: 0.983333
Total energy: -1078.771711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.771711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.484932 (E_RNA)
where:
Base-Base interactions energy: -772.556
where: short stacking energy: -298.136
Base-Backbone interact. energy: 7.886
local terms energy: -314.814557
where:
bonds (distance) C4'-P energy: -56.077
bonds (distance) P-C4' energy: -63.018
flat angles C4'-P-C4' energy: -65.268
flat angles P-C4'-P energy: -47.463
tors. eta vs tors. theta energy: -82.988
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: 5, replica: 10
=====================================
Write number: 283
Temperature: 1.044444
Total energy: -1043.744753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.744753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.291621 (E_RNA)
where:
Base-Base interactions energy: -767.111
where: short stacking energy: -271.932
Base-Backbone interact. energy: 3.867
local terms energy: -282.047306
where:
bonds (distance) C4'-P energy: -42.618
bonds (distance) P-C4' energy: -61.547
flat angles C4'-P-C4' energy: -60.177
flat angles P-C4'-P energy: -46.887
tors. eta vs tors. theta energy: -70.817
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: 6, replica: 1
=====================================
Write number: 283
Temperature: 1.105556
Total energy: -999.480493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.480493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.510977 (E_RNA)
where:
Base-Base interactions energy: -709.179
where: short stacking energy: -264.773
Base-Backbone interact. energy: -1.003
local terms energy: -290.329557
where:
bonds (distance) C4'-P energy: -51.099
bonds (distance) P-C4' energy: -68.369
flat angles C4'-P-C4' energy: -56.268
flat angles P-C4'-P energy: -35.374
tors. eta vs tors. theta energy: -79.220
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: 7, replica: 6
=====================================
Write number: 283
Temperature: 1.166667
Total energy: -980.851230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.851230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.628211 (E_RNA)
where:
Base-Base interactions energy: -715.860
where: short stacking energy: -280.399
Base-Backbone interact. energy: 1.610
local terms energy: -271.378236
where:
bonds (distance) C4'-P energy: -57.197
bonds (distance) P-C4' energy: -50.093
flat angles C4'-P-C4' energy: -51.361
flat angles P-C4'-P energy: -38.094
tors. eta vs tors. theta energy: -74.633
Dist. restrs. and SS energy: 4.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 283
Temperature: 1.227778
Total energy: -910.160202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.160202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.680985 (E_RNA)
where:
Base-Base interactions energy: -652.593
where: short stacking energy: -246.355
Base-Backbone interact. energy: -1.271
local terms energy: -261.817380
where:
bonds (distance) C4'-P energy: -47.780
bonds (distance) P-C4' energy: -58.024
flat angles C4'-P-C4' energy: -47.616
flat angles P-C4'-P energy: -45.067
tors. eta vs tors. theta energy: -63.330
Dist. restrs. and SS energy: 5.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 283
Temperature: 1.288889
Total energy: -897.446550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.446550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.982728 (E_RNA)
where:
Base-Base interactions energy: -654.645
where: short stacking energy: -250.360
Base-Backbone interact. energy: 1.850
local terms energy: -249.187735
where:
bonds (distance) C4'-P energy: -49.352
bonds (distance) P-C4' energy: -48.527
flat angles C4'-P-C4' energy: -51.498
flat angles P-C4'-P energy: -39.546
tors. eta vs tors. theta energy: -60.265
Dist. restrs. and SS energy: 4.536 (S_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: -845.365166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.365166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.810021 (E_RNA)
where:
Base-Base interactions energy: -618.757
where: short stacking energy: -246.389
Base-Backbone interact. energy: 3.341
local terms energy: -237.394847
where:
bonds (distance) C4'-P energy: -43.541
bonds (distance) P-C4' energy: -47.666
flat angles C4'-P-C4' energy: -51.134
flat angles P-C4'-P energy: -34.340
tors. eta vs tors. theta energy: -60.714
Dist. restrs. and SS energy: 7.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 284
Temperature: 0.800000
Total energy: -1166.557346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.557346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.748535 (E_RNA)
where:
Base-Base interactions energy: -844.914
where: short stacking energy: -325.601
Base-Backbone interact. energy: -1.206
local terms energy: -320.629015
where:
bonds (distance) C4'-P energy: -54.313
bonds (distance) P-C4' energy: -60.539
flat angles C4'-P-C4' energy: -72.751
flat angles P-C4'-P energy: -46.941
tors. eta vs tors. theta energy: -86.085
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 284
Temperature: 0.861111
Total energy: -1109.038774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.038774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.574521 (E_RNA)
where:
Base-Base interactions energy: -795.454
where: short stacking energy: -305.435
Base-Backbone interact. energy: -1.416
local terms energy: -312.704471
where:
bonds (distance) C4'-P energy: -58.394
bonds (distance) P-C4' energy: -60.656
flat angles C4'-P-C4' energy: -71.375
flat angles P-C4'-P energy: -41.012
tors. eta vs tors. theta energy: -81.266
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: 284
Temperature: 0.922222
Total energy: -1090.086717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.086717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.934793 (E_RNA)
where:
Base-Base interactions energy: -791.819
where: short stacking energy: -308.373
Base-Backbone interact. energy: -0.140
local terms energy: -298.975777
where:
bonds (distance) C4'-P energy: -55.439
bonds (distance) P-C4' energy: -52.652
flat angles C4'-P-C4' energy: -69.908
flat angles P-C4'-P energy: -42.038
tors. eta vs tors. theta energy: -78.939
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: 284
Temperature: 0.983333
Total energy: -1042.256143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.256143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.122733 (E_RNA)
where:
Base-Base interactions energy: -750.034
where: short stacking energy: -272.772
Base-Backbone interact. energy: 0.471
local terms energy: -293.559820
where:
bonds (distance) C4'-P energy: -56.764
bonds (distance) P-C4' energy: -56.438
flat angles C4'-P-C4' energy: -63.359
flat angles P-C4'-P energy: -39.076
tors. eta vs tors. theta energy: -77.923
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: 10
=====================================
Write number: 284
Temperature: 1.044444
Total energy: -1030.653136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.653136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.658866 (E_RNA)
where:
Base-Base interactions energy: -746.197
where: short stacking energy: -261.457
Base-Backbone interact. energy: -4.989
local terms energy: -280.472627
where:
bonds (distance) C4'-P energy: -53.514
bonds (distance) P-C4' energy: -57.115
flat angles C4'-P-C4' energy: -64.704
flat angles P-C4'-P energy: -39.148
tors. eta vs tors. theta energy: -65.991
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 284
Temperature: 1.105556
Total energy: -999.864310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.864310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.801790 (E_RNA)
where:
Base-Base interactions energy: -729.152
where: short stacking energy: -281.159
Base-Backbone interact. energy: 0.384
local terms energy: -272.034272
where:
bonds (distance) C4'-P energy: -47.732
bonds (distance) P-C4' energy: -50.424
flat angles C4'-P-C4' energy: -58.653
flat angles P-C4'-P energy: -31.739
tors. eta vs tors. theta energy: -83.487
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 284
Temperature: 1.166667
Total energy: -981.428443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.428443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.381713 (E_RNA)
where:
Base-Base interactions energy: -710.414
where: short stacking energy: -273.034
Base-Backbone interact. energy: 3.286
local terms energy: -276.253661
where:
bonds (distance) C4'-P energy: -53.768
bonds (distance) P-C4' energy: -54.019
flat angles C4'-P-C4' energy: -57.775
flat angles P-C4'-P energy: -35.954
tors. eta vs tors. theta energy: -74.737
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 284
Temperature: 1.227778
Total energy: -924.322394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.322394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.864917 (E_RNA)
where:
Base-Base interactions energy: -662.273
where: short stacking energy: -254.801
Base-Backbone interact. energy: -1.310
local terms energy: -266.282215
where:
bonds (distance) C4'-P energy: -57.897
bonds (distance) P-C4' energy: -50.077
flat angles C4'-P-C4' energy: -54.971
flat angles P-C4'-P energy: -31.981
tors. eta vs tors. theta energy: -71.356
Dist. restrs. and SS energy: 5.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 284
Temperature: 1.288889
Total energy: -882.918393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.918393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.943741 (E_RNA)
where:
Base-Base interactions energy: -648.555
where: short stacking energy: -239.492
Base-Backbone interact. energy: -2.143
local terms energy: -238.245336
where:
bonds (distance) C4'-P energy: -48.349
bonds (distance) P-C4' energy: -39.931
flat angles C4'-P-C4' energy: -55.038
flat angles P-C4'-P energy: -32.053
tors. eta vs tors. theta energy: -62.873
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: 10, replica: 8
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -840.726971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.726971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.840187 (E_RNA)
where:
Base-Base interactions energy: -601.909
where: short stacking energy: -230.762
Base-Backbone interact. energy: 1.055
local terms energy: -252.985735
where:
bonds (distance) C4'-P energy: -42.591
bonds (distance) P-C4' energy: -49.351
flat angles C4'-P-C4' energy: -59.602
flat angles P-C4'-P energy: -38.793
tors. eta vs tors. theta energy: -62.649
Dist. restrs. and SS energy: 13.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 285
Temperature: 0.800000
Total energy: -1162.933435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.933435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.341305 (E_RNA)
where:
Base-Base interactions energy: -838.002
where: short stacking energy: -318.926
Base-Backbone interact. energy: -0.946
local terms energy: -324.393192
where:
bonds (distance) C4'-P energy: -63.496
bonds (distance) P-C4' energy: -63.970
flat angles C4'-P-C4' energy: -71.847
flat angles P-C4'-P energy: -38.529
tors. eta vs tors. theta energy: -86.551
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 285
Temperature: 0.861111
Total energy: -1128.908503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.908503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.683171 (E_RNA)
where:
Base-Base interactions energy: -823.050
where: short stacking energy: -308.786
Base-Backbone interact. energy: -0.839
local terms energy: -305.794270
where:
bonds (distance) C4'-P energy: -55.043
bonds (distance) P-C4' energy: -50.227
flat angles C4'-P-C4' energy: -70.355
flat angles P-C4'-P energy: -44.490
tors. eta vs tors. theta energy: -85.679
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: 4
=====================================
Write number: 285
Temperature: 0.922222
Total energy: -1102.594973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.594973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.396343 (E_RNA)
where:
Base-Base interactions energy: -791.637
where: short stacking energy: -293.583
Base-Backbone interact. energy: -0.970
local terms energy: -310.789811
where:
bonds (distance) C4'-P energy: -54.052
bonds (distance) P-C4' energy: -65.939
flat angles C4'-P-C4' energy: -63.195
flat angles P-C4'-P energy: -47.060
tors. eta vs tors. theta energy: -80.544
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: 4, replica: 10
=====================================
Write number: 285
Temperature: 0.983333
Total energy: -1040.850247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.850247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.722778 (E_RNA)
where:
Base-Base interactions energy: -756.458
where: short stacking energy: -282.068
Base-Backbone interact. energy: -4.227
local terms energy: -282.037834
where:
bonds (distance) C4'-P energy: -52.100
bonds (distance) P-C4' energy: -51.402
flat angles C4'-P-C4' energy: -63.589
flat angles P-C4'-P energy: -46.280
tors. eta vs tors. theta energy: -68.667
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: 5, replica: 2
=====================================
Write number: 285
Temperature: 1.044444
Total energy: -1037.533756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.533756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.107519 (E_RNA)
where:
Base-Base interactions energy: -741.355
where: short stacking energy: -286.159
Base-Backbone interact. energy: -0.187
local terms energy: -297.566111
where:
bonds (distance) C4'-P energy: -50.368
bonds (distance) P-C4' energy: -59.893
flat angles C4'-P-C4' energy: -68.621
flat angles P-C4'-P energy: -40.201
tors. eta vs tors. theta energy: -78.483
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 285
Temperature: 1.105556
Total energy: -992.844894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.844894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.087002 (E_RNA)
where:
Base-Base interactions energy: -734.323
where: short stacking energy: -286.822
Base-Backbone interact. energy: 0.047
local terms energy: -259.810949
where:
bonds (distance) C4'-P energy: -45.685
bonds (distance) P-C4' energy: -44.874
flat angles C4'-P-C4' energy: -57.150
flat angles P-C4'-P energy: -31.426
tors. eta vs tors. theta energy: -80.676
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: 6
=====================================
Write number: 285
Temperature: 1.166667
Total energy: -977.503926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.503926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.678658 (E_RNA)
where:
Base-Base interactions energy: -713.608
where: short stacking energy: -274.885
Base-Backbone interact. energy: 0.214
local terms energy: -266.284189
where:
bonds (distance) C4'-P energy: -42.259
bonds (distance) P-C4' energy: -40.928
flat angles C4'-P-C4' energy: -58.794
flat angles P-C4'-P energy: -40.467
tors. eta vs tors. theta energy: -83.837
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: 8, replica: 7
=====================================
Write number: 285
Temperature: 1.227778
Total energy: -886.307234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.307234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.640608 (E_RNA)
where:
Base-Base interactions energy: -634.445
where: short stacking energy: -245.445
Base-Backbone interact. energy: -0.640
local terms energy: -256.556515
where:
bonds (distance) C4'-P energy: -44.612
bonds (distance) P-C4' energy: -51.571
flat angles C4'-P-C4' energy: -60.162
flat angles P-C4'-P energy: -32.474
tors. eta vs tors. theta energy: -67.738
Dist. restrs. and SS energy: 5.333 (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: 3
=====================================
Write number: 285
Temperature: 1.288889
Total energy: -899.020575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.020575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.027075 (E_RNA)
where:
Base-Base interactions energy: -666.105
where: short stacking energy: -250.805
Base-Backbone interact. energy: -1.523
local terms energy: -242.399558
where:
bonds (distance) C4'-P energy: -49.236
bonds (distance) P-C4' energy: -45.350
flat angles C4'-P-C4' energy: -48.373
flat angles P-C4'-P energy: -34.196
tors. eta vs tors. theta energy: -65.245
Dist. restrs. and SS energy: 11.007 (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: 8
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -829.563271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.563271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.457200 (E_RNA)
where:
Base-Base interactions energy: -590.499
where: short stacking energy: -233.082
Base-Backbone interact. energy: -2.598
local terms energy: -246.359966
where:
bonds (distance) C4'-P energy: -46.708
bonds (distance) P-C4' energy: -47.627
flat angles C4'-P-C4' energy: -60.515
flat angles P-C4'-P energy: -30.105
tors. eta vs tors. theta energy: -61.405
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: 5
=====================================
Write number: 286
Temperature: 0.800000
Total energy: -1166.409808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.409808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.882403 (E_RNA)
where:
Base-Base interactions energy: -841.310
where: short stacking energy: -320.849
Base-Backbone interact. energy: 0.222
local terms energy: -325.795071
where:
bonds (distance) C4'-P energy: -58.400
bonds (distance) P-C4' energy: -60.278
flat angles C4'-P-C4' energy: -73.569
flat angles P-C4'-P energy: -43.976
tors. eta vs tors. theta energy: -89.572
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: 9
=====================================
Write number: 286
Temperature: 0.861111
Total energy: -1113.753383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.753383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.261241 (E_RNA)
where:
Base-Base interactions energy: -798.405
where: short stacking energy: -304.809
Base-Backbone interact. energy: -0.413
local terms energy: -315.443120
where:
bonds (distance) C4'-P energy: -61.084
bonds (distance) P-C4' energy: -60.488
flat angles C4'-P-C4' energy: -64.678
flat angles P-C4'-P energy: -45.598
tors. eta vs tors. theta energy: -83.596
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 286
Temperature: 0.922222
Total energy: -1104.405426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.405426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.244409 (E_RNA)
where:
Base-Base interactions energy: -788.701
where: short stacking energy: -300.207
Base-Backbone interact. energy: -2.673
local terms energy: -313.871032
where:
bonds (distance) C4'-P energy: -58.319
bonds (distance) P-C4' energy: -52.894
flat angles C4'-P-C4' energy: -64.768
flat angles P-C4'-P energy: -51.325
tors. eta vs tors. theta energy: -86.566
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: 4, replica: 10
=====================================
Write number: 286
Temperature: 0.983333
Total energy: -1045.534980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.534980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.392466 (E_RNA)
where:
Base-Base interactions energy: -753.724
where: short stacking energy: -272.781
Base-Backbone interact. energy: 1.382
local terms energy: -294.050796
where:
bonds (distance) C4'-P energy: -59.631
bonds (distance) P-C4' energy: -58.343
flat angles C4'-P-C4' energy: -61.939
flat angles P-C4'-P energy: -43.918
tors. eta vs tors. theta energy: -70.220
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 286
Temperature: 1.044444
Total energy: -1039.914650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.914650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.380528 (E_RNA)
where:
Base-Base interactions energy: -758.175
where: short stacking energy: -287.349
Base-Backbone interact. energy: 0.917
local terms energy: -283.121739
where:
bonds (distance) C4'-P energy: -56.396
bonds (distance) P-C4' energy: -45.566
flat angles C4'-P-C4' energy: -64.769
flat angles P-C4'-P energy: -35.526
tors. eta vs tors. theta energy: -80.866
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 286
Temperature: 1.105556
Total energy: -980.303442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.303442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.950337 (E_RNA)
where:
Base-Base interactions energy: -721.285
where: short stacking energy: -278.897
Base-Backbone interact. energy: 2.146
local terms energy: -262.811439
where:
bonds (distance) C4'-P energy: -51.602
bonds (distance) P-C4' energy: -47.771
flat angles C4'-P-C4' energy: -46.066
flat angles P-C4'-P energy: -39.863
tors. eta vs tors. theta energy: -77.510
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 286
Temperature: 1.166667
Total energy: -985.959165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.959165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.375151 (E_RNA)
where:
Base-Base interactions energy: -696.392
where: short stacking energy: -274.025
Base-Backbone interact. energy: -0.129
local terms energy: -292.854223
where:
bonds (distance) C4'-P energy: -39.792
bonds (distance) P-C4' energy: -55.768
flat angles C4'-P-C4' energy: -67.198
flat angles P-C4'-P energy: -47.750
tors. eta vs tors. theta energy: -82.346
Dist. restrs. and SS energy: 3.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 286
Temperature: 1.227778
Total energy: -889.000512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.000512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.440118 (E_RNA)
where:
Base-Base interactions energy: -648.901
where: short stacking energy: -257.497
Base-Backbone interact. energy: -1.784
local terms energy: -242.754640
where:
bonds (distance) C4'-P energy: -37.132
bonds (distance) P-C4' energy: -38.456
flat angles C4'-P-C4' energy: -58.701
flat angles P-C4'-P energy: -43.408
tors. eta vs tors. theta energy: -65.057
Dist. restrs. and SS energy: 4.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 286
Temperature: 1.288889
Total energy: -869.151589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.151589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.467729 (E_RNA)
where:
Base-Base interactions energy: -643.794
where: short stacking energy: -249.541
Base-Backbone interact. energy: -0.709
local terms energy: -227.964579
where:
bonds (distance) C4'-P energy: -32.677
bonds (distance) P-C4' energy: -39.497
flat angles C4'-P-C4' energy: -59.290
flat angles P-C4'-P energy: -29.702
tors. eta vs tors. theta energy: -66.798
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: 10, replica: 3
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -889.286523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.286523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.330224 (E_RNA)
where:
Base-Base interactions energy: -641.300
where: short stacking energy: -246.101
Base-Backbone interact. energy: -0.325
local terms energy: -249.705493
where:
bonds (distance) C4'-P energy: -36.601
bonds (distance) P-C4' energy: -39.940
flat angles C4'-P-C4' energy: -66.495
flat angles P-C4'-P energy: -35.520
tors. eta vs tors. theta energy: -71.150
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: 5
=====================================
Write number: 287
Temperature: 0.800000
Total energy: -1167.084292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.084292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.586558 (E_RNA)
where:
Base-Base interactions energy: -849.476
where: short stacking energy: -326.147
Base-Backbone interact. energy: -0.662
local terms energy: -317.448576
where:
bonds (distance) C4'-P energy: -59.939
bonds (distance) P-C4' energy: -58.598
flat angles C4'-P-C4' energy: -65.793
flat angles P-C4'-P energy: -45.328
tors. eta vs tors. theta energy: -87.792
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: 4
=====================================
Write number: 287
Temperature: 0.861111
Total energy: -1131.983977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.983977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.790490 (E_RNA)
where:
Base-Base interactions energy: -814.770
where: short stacking energy: -312.825
Base-Backbone interact. energy: -0.981
local terms energy: -317.039197
where:
bonds (distance) C4'-P energy: -63.205
bonds (distance) P-C4' energy: -60.279
flat angles C4'-P-C4' energy: -64.230
flat angles P-C4'-P energy: -44.124
tors. eta vs tors. theta energy: -85.201
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: 3, replica: 9
=====================================
Write number: 287
Temperature: 0.922222
Total energy: -1110.954193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.954193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.565449 (E_RNA)
where:
Base-Base interactions energy: -812.729
where: short stacking energy: -307.819
Base-Backbone interact. energy: -2.326
local terms energy: -296.511123
where:
bonds (distance) C4'-P energy: -54.671
bonds (distance) P-C4' energy: -51.422
flat angles C4'-P-C4' energy: -67.762
flat angles P-C4'-P energy: -41.898
tors. eta vs tors. theta energy: -80.758
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 287
Temperature: 0.983333
Total energy: -1043.738771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.738771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.137982 (E_RNA)
where:
Base-Base interactions energy: -738.125
where: short stacking energy: -285.613
Base-Backbone interact. energy: -0.902
local terms energy: -305.110645
where:
bonds (distance) C4'-P energy: -51.028
bonds (distance) P-C4' energy: -62.114
flat angles C4'-P-C4' energy: -66.308
flat angles P-C4'-P energy: -45.590
tors. eta vs tors. theta energy: -80.072
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 287
Temperature: 1.044444
Total energy: -1033.979184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.979184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.246021 (E_RNA)
where:
Base-Base interactions energy: -743.710
where: short stacking energy: -275.065
Base-Backbone interact. energy: -1.250
local terms energy: -290.286108
where:
bonds (distance) C4'-P energy: -44.048
bonds (distance) P-C4' energy: -64.500
flat angles C4'-P-C4' energy: -70.901
flat angles P-C4'-P energy: -46.556
tors. eta vs tors. theta energy: -64.280
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 287
Temperature: 1.105556
Total energy: -985.529629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.529629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.689248 (E_RNA)
where:
Base-Base interactions energy: -717.411
where: short stacking energy: -283.598
Base-Backbone interact. energy: 1.565
local terms energy: -272.842526
where:
bonds (distance) C4'-P energy: -52.836
bonds (distance) P-C4' energy: -56.806
flat angles C4'-P-C4' energy: -51.164
flat angles P-C4'-P energy: -38.931
tors. eta vs tors. theta energy: -73.105
Dist. restrs. and SS energy: 3.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 287
Temperature: 1.166667
Total energy: -996.970672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.970672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.529168 (E_RNA)
where:
Base-Base interactions energy: -716.124
where: short stacking energy: -279.053
Base-Backbone interact. energy: -2.528
local terms energy: -279.877595
where:
bonds (distance) C4'-P energy: -56.302
bonds (distance) P-C4' energy: -42.268
flat angles C4'-P-C4' energy: -61.008
flat angles P-C4'-P energy: -39.539
tors. eta vs tors. theta energy: -80.761
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 287
Temperature: 1.227778
Total energy: -902.539100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.539100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.800465 (E_RNA)
where:
Base-Base interactions energy: -625.510
where: short stacking energy: -239.775
Base-Backbone interact. energy: 3.411
local terms energy: -284.701278
where:
bonds (distance) C4'-P energy: -50.041
bonds (distance) P-C4' energy: -65.226
flat angles C4'-P-C4' energy: -60.568
flat angles P-C4'-P energy: -39.249
tors. eta vs tors. theta energy: -69.618
Dist. restrs. and SS energy: 4.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 287
Temperature: 1.288889
Total energy: -842.787195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.787195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.671747 (E_RNA)
where:
Base-Base interactions energy: -619.293
where: short stacking energy: -241.378
Base-Backbone interact. energy: 3.854
local terms energy: -237.232563
where:
bonds (distance) C4'-P energy: -43.318
bonds (distance) P-C4' energy: -44.453
flat angles C4'-P-C4' energy: -49.391
flat angles P-C4'-P energy: -38.294
tors. eta vs tors. theta energy: -61.775
Dist. restrs. and SS energy: 9.885 (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: 3
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -880.341227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.341227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.369011 (E_RNA)
where:
Base-Base interactions energy: -616.332
where: short stacking energy: -235.642
Base-Backbone interact. energy: -1.156
local terms energy: -268.881531
where:
bonds (distance) C4'-P energy: -49.971
bonds (distance) P-C4' energy: -55.109
flat angles C4'-P-C4' energy: -55.105
flat angles P-C4'-P energy: -40.934
tors. eta vs tors. theta energy: -67.763
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: 1, replica: 5
=====================================
Write number: 288
Temperature: 0.800000
Total energy: -1158.317033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.317033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.892992 (E_RNA)
where:
Base-Base interactions energy: -844.562
where: short stacking energy: -323.238
Base-Backbone interact. energy: -1.505
local terms energy: -312.825517
where:
bonds (distance) C4'-P energy: -56.840
bonds (distance) P-C4' energy: -61.987
flat angles C4'-P-C4' energy: -70.062
flat angles P-C4'-P energy: -39.983
tors. eta vs tors. theta energy: -83.954
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: 4
=====================================
Write number: 288
Temperature: 0.861111
Total energy: -1143.266725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.266725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.621514 (E_RNA)
where:
Base-Base interactions energy: -831.765
where: short stacking energy: -316.794
Base-Backbone interact. energy: -2.170
local terms energy: -309.686194
where:
bonds (distance) C4'-P energy: -62.166
bonds (distance) P-C4' energy: -57.024
flat angles C4'-P-C4' energy: -67.718
flat angles P-C4'-P energy: -38.151
tors. eta vs tors. theta energy: -84.627
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 288
Temperature: 0.922222
Total energy: -1089.255331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.255331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.176346 (E_RNA)
where:
Base-Base interactions energy: -784.190
where: short stacking energy: -289.545
Base-Backbone interact. energy: 0.755
local terms energy: -306.741239
where:
bonds (distance) C4'-P energy: -65.159
bonds (distance) P-C4' energy: -59.216
flat angles C4'-P-C4' energy: -60.497
flat angles P-C4'-P energy: -38.691
tors. eta vs tors. theta energy: -83.177
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: 4, replica: 2
=====================================
Write number: 288
Temperature: 0.983333
Total energy: -1042.331965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.331965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.701003 (E_RNA)
where:
Base-Base interactions energy: -747.936
where: short stacking energy: -295.045
Base-Backbone interact. energy: -0.586
local terms energy: -294.178772
where:
bonds (distance) C4'-P energy: -54.078
bonds (distance) P-C4' energy: -49.111
flat angles C4'-P-C4' energy: -64.416
flat angles P-C4'-P energy: -46.537
tors. eta vs tors. theta energy: -80.037
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: 5, replica: 10
=====================================
Write number: 288
Temperature: 1.044444
Total energy: -1029.780737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.780737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.986512 (E_RNA)
where:
Base-Base interactions energy: -746.704
where: short stacking energy: -281.637
Base-Backbone interact. energy: -0.310
local terms energy: -283.972440
where:
bonds (distance) C4'-P energy: -50.553
bonds (distance) P-C4' energy: -51.120
flat angles C4'-P-C4' energy: -72.073
flat angles P-C4'-P energy: -38.852
tors. eta vs tors. theta energy: -71.375
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 288
Temperature: 1.105556
Total energy: -990.305610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.305610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.407223 (E_RNA)
where:
Base-Base interactions energy: -703.600
where: short stacking energy: -278.873
Base-Backbone interact. energy: 1.528
local terms energy: -289.334931
where:
bonds (distance) C4'-P energy: -53.674
bonds (distance) P-C4' energy: -53.594
flat angles C4'-P-C4' energy: -60.317
flat angles P-C4'-P energy: -48.320
tors. eta vs tors. theta energy: -73.429
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: 7, replica: 6
=====================================
Write number: 288
Temperature: 1.166667
Total energy: -987.363174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.363174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.518679 (E_RNA)
where:
Base-Base interactions energy: -718.387
where: short stacking energy: -276.180
Base-Backbone interact. energy: 4.047
local terms energy: -274.178330
where:
bonds (distance) C4'-P energy: -54.200
bonds (distance) P-C4' energy: -41.544
flat angles C4'-P-C4' energy: -54.892
flat angles P-C4'-P energy: -41.397
tors. eta vs tors. theta energy: -82.146
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: 8, replica: 7
=====================================
Write number: 288
Temperature: 1.227778
Total energy: -924.337373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.337373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.887177 (E_RNA)
where:
Base-Base interactions energy: -684.912
where: short stacking energy: -262.721
Base-Backbone interact. energy: 1.990
local terms energy: -243.965322
where:
bonds (distance) C4'-P energy: -41.027
bonds (distance) P-C4' energy: -38.727
flat angles C4'-P-C4' energy: -58.640
flat angles P-C4'-P energy: -37.508
tors. eta vs tors. theta energy: -68.063
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: 9, replica: 8
=====================================
Write number: 288
Temperature: 1.288889
Total energy: -838.441947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.441947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.673266 (E_RNA)
where:
Base-Base interactions energy: -601.522
where: short stacking energy: -225.895
Base-Backbone interact. energy: 0.662
local terms energy: -249.814163
where:
bonds (distance) C4'-P energy: -53.675
bonds (distance) P-C4' energy: -51.339
flat angles C4'-P-C4' energy: -51.060
flat angles P-C4'-P energy: -32.463
tors. eta vs tors. theta energy: -61.278
Dist. restrs. and SS energy: 12.231 (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: 3
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -871.190203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.190203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.232519 (E_RNA)
where:
Base-Base interactions energy: -641.476
where: short stacking energy: -241.096
Base-Backbone interact. energy: -2.666
local terms energy: -229.090509
where:
bonds (distance) C4'-P energy: -43.734
bonds (distance) P-C4' energy: -22.524
flat angles C4'-P-C4' energy: -57.041
flat angles P-C4'-P energy: -35.302
tors. eta vs tors. theta energy: -70.489
Dist. restrs. and SS energy: 2.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 289
Temperature: 0.800000
Total energy: -1166.526283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.526283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.031766 (E_RNA)
where:
Base-Base interactions energy: -828.918
where: short stacking energy: -322.863
Base-Backbone interact. energy: -1.678
local terms energy: -336.435617
where:
bonds (distance) C4'-P energy: -62.569
bonds (distance) P-C4' energy: -66.068
flat angles C4'-P-C4' energy: -71.729
flat angles P-C4'-P energy: -46.797
tors. eta vs tors. theta energy: -89.272
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: 4
=====================================
Write number: 289
Temperature: 0.861111
Total energy: -1122.418349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.418349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.865510 (E_RNA)
where:
Base-Base interactions energy: -815.502
where: short stacking energy: -314.217
Base-Backbone interact. energy: -0.371
local terms energy: -306.992231
where:
bonds (distance) C4'-P energy: -56.631
bonds (distance) P-C4' energy: -61.992
flat angles C4'-P-C4' energy: -70.431
flat angles P-C4'-P energy: -33.507
tors. eta vs tors. theta energy: -84.432
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: 9
=====================================
Write number: 289
Temperature: 0.922222
Total energy: -1092.505470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.505470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.204080 (E_RNA)
where:
Base-Base interactions energy: -790.371
where: short stacking energy: -297.062
Base-Backbone interact. energy: -2.214
local terms energy: -300.619480
where:
bonds (distance) C4'-P energy: -56.550
bonds (distance) P-C4' energy: -59.407
flat angles C4'-P-C4' energy: -67.298
flat angles P-C4'-P energy: -41.377
tors. eta vs tors. theta energy: -75.987
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 289
Temperature: 0.983333
Total energy: -1057.552565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.552565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.085244 (E_RNA)
where:
Base-Base interactions energy: -743.328
where: short stacking energy: -283.967
Base-Backbone interact. energy: -1.527
local terms energy: -313.229457
where:
bonds (distance) C4'-P energy: -57.653
bonds (distance) P-C4' energy: -60.745
flat angles C4'-P-C4' energy: -70.677
flat angles P-C4'-P energy: -46.883
tors. eta vs tors. theta energy: -77.272
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: 10
=====================================
Write number: 289
Temperature: 1.044444
Total energy: -1020.809598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.809598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.034904 (E_RNA)
where:
Base-Base interactions energy: -737.073
where: short stacking energy: -291.649
Base-Backbone interact. energy: 3.811
local terms energy: -288.772979
where:
bonds (distance) C4'-P energy: -54.243
bonds (distance) P-C4' energy: -61.519
flat angles C4'-P-C4' energy: -64.624
flat angles P-C4'-P energy: -40.022
tors. eta vs tors. theta energy: -68.364
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: 6, replica: 6
=====================================
Write number: 289
Temperature: 1.105556
Total energy: -1026.205745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.205745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.723087 (E_RNA)
where:
Base-Base interactions energy: -732.557
where: short stacking energy: -285.858
Base-Backbone interact. energy: -2.524
local terms energy: -293.642697
where:
bonds (distance) C4'-P energy: -54.952
bonds (distance) P-C4' energy: -55.998
flat angles C4'-P-C4' energy: -59.890
flat angles P-C4'-P energy: -44.933
tors. eta vs tors. theta energy: -77.869
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: 7, replica: 1
=====================================
Write number: 289
Temperature: 1.166667
Total energy: -967.467188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.467188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.418451 (E_RNA)
where:
Base-Base interactions energy: -712.634
where: short stacking energy: -270.417
Base-Backbone interact. energy: -0.117
local terms energy: -256.667211
where:
bonds (distance) C4'-P energy: -39.119
bonds (distance) P-C4' energy: -52.923
flat angles C4'-P-C4' energy: -56.498
flat angles P-C4'-P energy: -32.678
tors. eta vs tors. theta energy: -75.449
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: 7
=====================================
Write number: 289
Temperature: 1.227778
Total energy: -915.088774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.088774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.763740 (E_RNA)
where:
Base-Base interactions energy: -643.232
where: short stacking energy: -243.761
Base-Backbone interact. energy: -1.198
local terms energy: -274.334232
where:
bonds (distance) C4'-P energy: -50.681
bonds (distance) P-C4' energy: -55.764
flat angles C4'-P-C4' energy: -63.337
flat angles P-C4'-P energy: -42.676
tors. eta vs tors. theta energy: -61.876
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: 9, replica: 8
=====================================
Write number: 289
Temperature: 1.288889
Total energy: -833.630325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.630325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.782157 (E_RNA)
where:
Base-Base interactions energy: -608.296
where: short stacking energy: -220.212
Base-Backbone interact. energy: 3.886
local terms energy: -231.371630
where:
bonds (distance) C4'-P energy: -43.947
bonds (distance) P-C4' energy: -45.980
flat angles C4'-P-C4' energy: -53.582
flat angles P-C4'-P energy: -35.739
tors. eta vs tors. theta energy: -52.123
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -873.204480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.204480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.264050 (E_RNA)
where:
Base-Base interactions energy: -637.329
where: short stacking energy: -228.534
Base-Backbone interact. energy: 0.907
local terms energy: -238.842702
where:
bonds (distance) C4'-P energy: -51.212
bonds (distance) P-C4' energy: -56.401
flat angles C4'-P-C4' energy: -45.427
flat angles P-C4'-P energy: -26.131
tors. eta vs tors. theta energy: -59.672
Dist. restrs. and SS energy: 2.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 290
Temperature: 0.800000
Total energy: -1171.643994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.643994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.257708 (E_RNA)
where:
Base-Base interactions energy: -847.263
where: short stacking energy: -321.065
Base-Backbone interact. energy: -0.781
local terms energy: -324.213487
where:
bonds (distance) C4'-P energy: -60.777
bonds (distance) P-C4' energy: -60.991
flat angles C4'-P-C4' energy: -68.713
flat angles P-C4'-P energy: -45.923
tors. eta vs tors. theta energy: -87.809
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: 2, replica: 4
=====================================
Write number: 290
Temperature: 0.861111
Total energy: -1152.466612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.466612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.466246 (E_RNA)
where:
Base-Base interactions energy: -827.445
where: short stacking energy: -314.833
Base-Backbone interact. energy: -2.098
local terms energy: -323.923446
where:
bonds (distance) C4'-P energy: -59.224
bonds (distance) P-C4' energy: -62.032
flat angles C4'-P-C4' energy: -67.302
flat angles P-C4'-P energy: -46.556
tors. eta vs tors. theta energy: -88.810
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: 3, replica: 9
=====================================
Write number: 290
Temperature: 0.922222
Total energy: -1084.186861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.186861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.722022 (E_RNA)
where:
Base-Base interactions energy: -776.488
where: short stacking energy: -298.198
Base-Backbone interact. energy: -1.810
local terms energy: -306.423579
where:
bonds (distance) C4'-P energy: -67.681
bonds (distance) P-C4' energy: -56.993
flat angles C4'-P-C4' energy: -61.631
flat angles P-C4'-P energy: -39.527
tors. eta vs tors. theta energy: -80.592
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 290
Temperature: 0.983333
Total energy: -1047.131453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.131453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.886868 (E_RNA)
where:
Base-Base interactions energy: -738.024
where: short stacking energy: -284.063
Base-Backbone interact. energy: -1.812
local terms energy: -308.051668
where:
bonds (distance) C4'-P energy: -58.221
bonds (distance) P-C4' energy: -62.262
flat angles C4'-P-C4' energy: -62.320
flat angles P-C4'-P energy: -40.684
tors. eta vs tors. theta energy: -84.564
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: 5, replica: 10
=====================================
Write number: 290
Temperature: 1.044444
Total energy: -1016.904910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.904910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.983510 (E_RNA)
where:
Base-Base interactions energy: -726.003
where: short stacking energy: -295.408
Base-Backbone interact. energy: -1.443
local terms energy: -290.536709
where:
bonds (distance) C4'-P energy: -52.118
bonds (distance) P-C4' energy: -58.501
flat angles C4'-P-C4' energy: -61.556
flat angles P-C4'-P energy: -44.571
tors. eta vs tors. theta energy: -73.791
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 290
Temperature: 1.105556
Total energy: -1010.642184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.642184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.933328 (E_RNA)
where:
Base-Base interactions energy: -730.124
where: short stacking energy: -287.702
Base-Backbone interact. energy: -1.384
local terms energy: -280.424755
where:
bonds (distance) C4'-P energy: -50.732
bonds (distance) P-C4' energy: -56.246
flat angles C4'-P-C4' energy: -55.436
flat angles P-C4'-P energy: -34.936
tors. eta vs tors. theta energy: -83.073
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: 7, replica: 1
=====================================
Write number: 290
Temperature: 1.166667
Total energy: -980.289509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.289509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.562637 (E_RNA)
where:
Base-Base interactions energy: -704.641
where: short stacking energy: -264.818
Base-Backbone interact. energy: 3.146
local terms energy: -280.067292
where:
bonds (distance) C4'-P energy: -54.951
bonds (distance) P-C4' energy: -66.954
flat angles C4'-P-C4' energy: -55.212
flat angles P-C4'-P energy: -37.256
tors. eta vs tors. theta energy: -65.694
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: 8, replica: 7
=====================================
Write number: 290
Temperature: 1.227778
Total energy: -880.701723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.701723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.815616 (E_RNA)
where:
Base-Base interactions energy: -633.682
where: short stacking energy: -236.992
Base-Backbone interact. energy: -0.759
local terms energy: -255.374752
where:
bonds (distance) C4'-P energy: -48.108
bonds (distance) P-C4' energy: -44.554
flat angles C4'-P-C4' energy: -58.008
flat angles P-C4'-P energy: -30.304
tors. eta vs tors. theta energy: -74.401
Dist. restrs. and SS energy: 9.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 290
Temperature: 1.288889
Total energy: -885.142743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.142743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.145526 (E_RNA)
where:
Base-Base interactions energy: -666.931
where: short stacking energy: -258.692
Base-Backbone interact. energy: -1.489
local terms energy: -222.725884
where:
bonds (distance) C4'-P energy: -34.025
bonds (distance) P-C4' energy: -51.722
flat angles C4'-P-C4' energy: -53.033
flat angles P-C4'-P energy: -19.828
tors. eta vs tors. theta energy: -64.117
Dist. restrs. and SS energy: 6.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -833.978235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.978235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.201640 (E_RNA)
where:
Base-Base interactions energy: -607.239
where: short stacking energy: -220.456
Base-Backbone interact. energy: -1.096
local terms energy: -236.866801
where:
bonds (distance) C4'-P energy: -42.341
bonds (distance) P-C4' energy: -47.117
flat angles C4'-P-C4' energy: -58.760
flat angles P-C4'-P energy: -27.744
tors. eta vs tors. theta energy: -60.904
Dist. restrs. and SS energy: 11.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 291
Temperature: 0.800000
Total energy: -1165.409682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.409682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.323022 (E_RNA)
where:
Base-Base interactions energy: -822.905
where: short stacking energy: -328.110
Base-Backbone interact. energy: -0.907
local terms energy: -342.510410
where:
bonds (distance) C4'-P energy: -65.969
bonds (distance) P-C4' energy: -60.933
flat angles C4'-P-C4' energy: -76.555
flat angles P-C4'-P energy: -49.939
tors. eta vs tors. theta energy: -89.115
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: 2, replica: 4
=====================================
Write number: 291
Temperature: 0.861111
Total energy: -1134.018555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.018555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.772259 (E_RNA)
where:
Base-Base interactions energy: -813.677
where: short stacking energy: -313.238
Base-Backbone interact. energy: -2.605
local terms energy: -318.489741
where:
bonds (distance) C4'-P energy: -62.676
bonds (distance) P-C4' energy: -60.330
flat angles C4'-P-C4' energy: -63.597
flat angles P-C4'-P energy: -47.672
tors. eta vs tors. theta energy: -84.214
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: 9
=====================================
Write number: 291
Temperature: 0.922222
Total energy: -1081.674196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.674196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.868839 (E_RNA)
where:
Base-Base interactions energy: -776.070
where: short stacking energy: -289.543
Base-Backbone interact. energy: -1.829
local terms energy: -304.969845
where:
bonds (distance) C4'-P energy: -57.780
bonds (distance) P-C4' energy: -52.081
flat angles C4'-P-C4' energy: -66.275
flat angles P-C4'-P energy: -50.482
tors. eta vs tors. theta energy: -78.352
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: 4, replica: 2
=====================================
Write number: 291
Temperature: 0.983333
Total energy: -1041.295385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.295385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.223978 (E_RNA)
where:
Base-Base interactions energy: -754.130
where: short stacking energy: -293.647
Base-Backbone interact. energy: -2.668
local terms energy: -285.426756
where:
bonds (distance) C4'-P energy: -56.358
bonds (distance) P-C4' energy: -56.345
flat angles C4'-P-C4' energy: -70.290
flat angles P-C4'-P energy: -27.958
tors. eta vs tors. theta energy: -74.475
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: 5, replica: 10
=====================================
Write number: 291
Temperature: 1.044444
Total energy: -1012.993301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.993301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.827394 (E_RNA)
where:
Base-Base interactions energy: -737.269
where: short stacking energy: -277.576
Base-Backbone interact. energy: 0.875
local terms energy: -277.433236
where:
bonds (distance) C4'-P energy: -56.686
bonds (distance) P-C4' energy: -55.002
flat angles C4'-P-C4' energy: -57.400
flat angles P-C4'-P energy: -38.226
tors. eta vs tors. theta energy: -70.120
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 291
Temperature: 1.105556
Total energy: -1019.855926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.855926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.748882 (E_RNA)
where:
Base-Base interactions energy: -749.198
where: short stacking energy: -288.303
Base-Backbone interact. energy: 1.293
local terms energy: -272.844222
where:
bonds (distance) C4'-P energy: -41.004
bonds (distance) P-C4' energy: -55.449
flat angles C4'-P-C4' energy: -59.930
flat angles P-C4'-P energy: -41.293
tors. eta vs tors. theta energy: -75.168
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: 7, replica: 1
=====================================
Write number: 291
Temperature: 1.166667
Total energy: -980.754668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.754668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.776432 (E_RNA)
where:
Base-Base interactions energy: -720.803
where: short stacking energy: -267.958
Base-Backbone interact. energy: -2.817
local terms energy: -258.156753
where:
bonds (distance) C4'-P energy: -40.777
bonds (distance) P-C4' energy: -55.627
flat angles C4'-P-C4' energy: -55.928
flat angles P-C4'-P energy: -35.774
tors. eta vs tors. theta energy: -70.051
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: 8, replica: 7
=====================================
Write number: 291
Temperature: 1.227778
Total energy: -876.307394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.307394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.838234 (E_RNA)
where:
Base-Base interactions energy: -628.836
where: short stacking energy: -249.695
Base-Backbone interact. energy: -0.727
local terms energy: -256.275732
where:
bonds (distance) C4'-P energy: -42.428
bonds (distance) P-C4' energy: -51.606
flat angles C4'-P-C4' energy: -60.548
flat angles P-C4'-P energy: -32.280
tors. eta vs tors. theta energy: -69.414
Dist. restrs. and SS energy: 9.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 291
Temperature: 1.288889
Total energy: -929.972308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.972308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.751456 (E_RNA)
where:
Base-Base interactions energy: -686.508
where: short stacking energy: -264.486
Base-Backbone interact. energy: -1.855
local terms energy: -249.388214
where:
bonds (distance) C4'-P energy: -41.647
bonds (distance) P-C4' energy: -51.366
flat angles C4'-P-C4' energy: -48.782
flat angles P-C4'-P energy: -38.792
tors. eta vs tors. theta energy: -68.800
Dist. restrs. and SS energy: 7.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -834.026143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.026143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.323384 (E_RNA)
where:
Base-Base interactions energy: -580.292
where: short stacking energy: -231.639
Base-Backbone interact. energy: 1.543
local terms energy: -263.574580
where:
bonds (distance) C4'-P energy: -53.585
bonds (distance) P-C4' energy: -49.446
flat angles C4'-P-C4' energy: -61.888
flat angles P-C4'-P energy: -29.453
tors. eta vs tors. theta energy: -69.202
Dist. restrs. and SS energy: 8.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 292
Temperature: 0.800000
Total energy: -1170.424605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.424605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.391121 (E_RNA)
where:
Base-Base interactions energy: -845.802
where: short stacking energy: -321.511
Base-Backbone interact. energy: -1.291
local terms energy: -324.297916
where:
bonds (distance) C4'-P energy: -56.803
bonds (distance) P-C4' energy: -63.611
flat angles C4'-P-C4' energy: -72.645
flat angles P-C4'-P energy: -42.896
tors. eta vs tors. theta energy: -88.343
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: 2, replica: 4
=====================================
Write number: 292
Temperature: 0.861111
Total energy: -1142.683712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.683712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.368513 (E_RNA)
where:
Base-Base interactions energy: -816.106
where: short stacking energy: -310.437
Base-Backbone interact. energy: -2.043
local terms energy: -325.219728
where:
bonds (distance) C4'-P energy: -58.519
bonds (distance) P-C4' energy: -65.364
flat angles C4'-P-C4' energy: -67.936
flat angles P-C4'-P energy: -43.442
tors. eta vs tors. theta energy: -89.959
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 292
Temperature: 0.922222
Total energy: -1105.301951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.301951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.420743 (E_RNA)
where:
Base-Base interactions energy: -785.851
where: short stacking energy: -308.189
Base-Backbone interact. energy: -1.027
local terms energy: -319.542285
where:
bonds (distance) C4'-P energy: -63.705
bonds (distance) P-C4' energy: -65.537
flat angles C4'-P-C4' energy: -67.458
flat angles P-C4'-P energy: -37.501
tors. eta vs tors. theta energy: -85.342
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: 4, replica: 2
=====================================
Write number: 292
Temperature: 0.983333
Total energy: -1055.598387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.598387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.020234 (E_RNA)
where:
Base-Base interactions energy: -772.824
where: short stacking energy: -287.539
Base-Backbone interact. energy: 0.781
local terms energy: -283.976580
where:
bonds (distance) C4'-P energy: -44.918
bonds (distance) P-C4' energy: -63.943
flat angles C4'-P-C4' energy: -55.756
flat angles P-C4'-P energy: -38.090
tors. eta vs tors. theta energy: -81.269
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 292
Temperature: 1.044444
Total energy: -1035.945669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.945669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.595786 (E_RNA)
where:
Base-Base interactions energy: -740.821
where: short stacking energy: -283.856
Base-Backbone interact. energy: -2.049
local terms energy: -293.726227
where:
bonds (distance) C4'-P energy: -52.788
bonds (distance) P-C4' energy: -60.491
flat angles C4'-P-C4' energy: -60.410
flat angles P-C4'-P energy: -41.030
tors. eta vs tors. theta energy: -79.007
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: 10
=====================================
Write number: 292
Temperature: 1.105556
Total energy: -987.925848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.925848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.039240 (E_RNA)
where:
Base-Base interactions energy: -705.921
where: short stacking energy: -258.280
Base-Backbone interact. energy: -0.614
local terms energy: -283.504939
where:
bonds (distance) C4'-P energy: -57.291
bonds (distance) P-C4' energy: -51.369
flat angles C4'-P-C4' energy: -61.367
flat angles P-C4'-P energy: -40.380
tors. eta vs tors. theta energy: -73.098
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 292
Temperature: 1.166667
Total energy: -980.455434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.455434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.731168 (E_RNA)
where:
Base-Base interactions energy: -720.555
where: short stacking energy: -279.326
Base-Backbone interact. energy: 2.195
local terms energy: -263.371623
where:
bonds (distance) C4'-P energy: -46.444
bonds (distance) P-C4' energy: -53.533
flat angles C4'-P-C4' energy: -60.704
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -77.403
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: 7
=====================================
Write number: 292
Temperature: 1.227778
Total energy: -870.312472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.312472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.537306 (E_RNA)
where:
Base-Base interactions energy: -618.908
where: short stacking energy: -246.983
Base-Backbone interact. energy: -1.520
local terms energy: -255.109220
where:
bonds (distance) C4'-P energy: -47.813
bonds (distance) P-C4' energy: -58.546
flat angles C4'-P-C4' energy: -47.106
flat angles P-C4'-P energy: -36.841
tors. eta vs tors. theta energy: -64.804
Dist. restrs. and SS energy: 5.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 292
Temperature: 1.288889
Total energy: -889.987990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.987990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.891107 (E_RNA)
where:
Base-Base interactions energy: -642.310
where: short stacking energy: -252.177
Base-Backbone interact. energy: -1.489
local terms energy: -254.091677
where:
bonds (distance) C4'-P energy: -51.052
bonds (distance) P-C4' energy: -41.419
flat angles C4'-P-C4' energy: -58.352
flat angles P-C4'-P energy: -30.060
tors. eta vs tors. theta energy: -73.208
Dist. restrs. and SS energy: 7.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -831.103643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.103643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.295835 (E_RNA)
where:
Base-Base interactions energy: -588.612
where: short stacking energy: -234.698
Base-Backbone interact. energy: 0.902
local terms energy: -253.585920
where:
bonds (distance) C4'-P energy: -46.366
bonds (distance) P-C4' energy: -54.069
flat angles C4'-P-C4' energy: -58.395
flat angles P-C4'-P energy: -34.937
tors. eta vs tors. theta energy: -59.818
Dist. restrs. and SS energy: 10.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 293
Temperature: 0.800000
Total energy: -1168.517396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.517396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.736210 (E_RNA)
where:
Base-Base interactions energy: -848.210
where: short stacking energy: -318.115
Base-Backbone interact. energy: 1.610
local terms energy: -322.136153
where:
bonds (distance) C4'-P energy: -57.857
bonds (distance) P-C4' energy: -67.604
flat angles C4'-P-C4' energy: -67.221
flat angles P-C4'-P energy: -43.632
tors. eta vs tors. theta energy: -85.822
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 293
Temperature: 0.861111
Total energy: -1132.422273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.422273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.933730 (E_RNA)
where:
Base-Base interactions energy: -832.786
where: short stacking energy: -321.467
Base-Backbone interact. energy: -1.694
local terms energy: -298.454007
where:
bonds (distance) C4'-P energy: -44.908
bonds (distance) P-C4' energy: -66.748
flat angles C4'-P-C4' energy: -68.411
flat angles P-C4'-P energy: -34.607
tors. eta vs tors. theta energy: -83.780
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: 9
=====================================
Write number: 293
Temperature: 0.922222
Total energy: -1091.461866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.461866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.605365 (E_RNA)
where:
Base-Base interactions energy: -783.540
where: short stacking energy: -307.739
Base-Backbone interact. energy: -0.886
local terms energy: -308.178900
where:
bonds (distance) C4'-P energy: -55.344
bonds (distance) P-C4' energy: -57.020
flat angles C4'-P-C4' energy: -63.758
flat angles P-C4'-P energy: -44.791
tors. eta vs tors. theta energy: -87.265
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 293
Temperature: 0.983333
Total energy: -1057.560108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.560108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.310030 (E_RNA)
where:
Base-Base interactions energy: -742.171
where: short stacking energy: -287.431
Base-Backbone interact. energy: -1.718
local terms energy: -314.420486
where:
bonds (distance) C4'-P energy: -65.793
bonds (distance) P-C4' energy: -58.629
flat angles C4'-P-C4' energy: -67.549
flat angles P-C4'-P energy: -40.810
tors. eta vs tors. theta energy: -81.640
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 293
Temperature: 1.044444
Total energy: -1047.194312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.194312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.249373 (E_RNA)
where:
Base-Base interactions energy: -754.634
where: short stacking energy: -291.973
Base-Backbone interact. energy: -3.004
local terms energy: -290.611323
where:
bonds (distance) C4'-P energy: -54.433
bonds (distance) P-C4' energy: -51.192
flat angles C4'-P-C4' energy: -62.990
flat angles P-C4'-P energy: -42.576
tors. eta vs tors. theta energy: -79.420
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: 6, replica: 10
=====================================
Write number: 293
Temperature: 1.105556
Total energy: -979.151566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.151566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.579021 (E_RNA)
where:
Base-Base interactions energy: -709.704
where: short stacking energy: -265.065
Base-Backbone interact. energy: 3.178
local terms energy: -275.052801
where:
bonds (distance) C4'-P energy: -45.905
bonds (distance) P-C4' energy: -57.674
flat angles C4'-P-C4' energy: -55.525
flat angles P-C4'-P energy: -48.432
tors. eta vs tors. theta energy: -67.516
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: 1
=====================================
Write number: 293
Temperature: 1.166667
Total energy: -984.133640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.133640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.896822 (E_RNA)
where:
Base-Base interactions energy: -716.287
where: short stacking energy: -268.721
Base-Backbone interact. energy: -1.923
local terms energy: -266.686787
where:
bonds (distance) C4'-P energy: -43.907
bonds (distance) P-C4' energy: -55.899
flat angles C4'-P-C4' energy: -54.172
flat angles P-C4'-P energy: -41.467
tors. eta vs tors. theta energy: -71.241
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 293
Temperature: 1.227778
Total energy: -930.055038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.055038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.645558 (E_RNA)
where:
Base-Base interactions energy: -676.436
where: short stacking energy: -259.610
Base-Backbone interact. energy: -1.654
local terms energy: -257.555515
where:
bonds (distance) C4'-P energy: -39.951
bonds (distance) P-C4' energy: -49.012
flat angles C4'-P-C4' energy: -60.350
flat angles P-C4'-P energy: -38.043
tors. eta vs tors. theta energy: -70.200
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: 9, replica: 7
=====================================
Write number: 293
Temperature: 1.288889
Total energy: -852.028468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.028468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.442966 (E_RNA)
where:
Base-Base interactions energy: -604.430
where: short stacking energy: -229.201
Base-Backbone interact. energy: 0.608
local terms energy: -256.621065
where:
bonds (distance) C4'-P energy: -58.636
bonds (distance) P-C4' energy: -48.566
flat angles C4'-P-C4' energy: -57.542
flat angles P-C4'-P energy: -30.379
tors. eta vs tors. theta energy: -61.498
Dist. restrs. and SS energy: 8.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -797.003455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.003455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.566028 (E_RNA)
where:
Base-Base interactions energy: -588.094
where: short stacking energy: -222.755
Base-Backbone interact. energy: -2.972
local terms energy: -213.500518
where:
bonds (distance) C4'-P energy: -40.503
bonds (distance) P-C4' energy: -48.018
flat angles C4'-P-C4' energy: -44.132
flat angles P-C4'-P energy: -26.429
tors. eta vs tors. theta energy: -54.418
Dist. restrs. and SS energy: 7.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 294
Temperature: 0.800000
Total energy: -1157.918983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.918983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.769672 (E_RNA)
where:
Base-Base interactions energy: -835.108
where: short stacking energy: -320.701
Base-Backbone interact. energy: -1.823
local terms energy: -321.838744
where:
bonds (distance) C4'-P energy: -55.520
bonds (distance) P-C4' energy: -63.222
flat angles C4'-P-C4' energy: -74.179
flat angles P-C4'-P energy: -42.072
tors. eta vs tors. theta energy: -86.846
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 294
Temperature: 0.861111
Total energy: -1134.215805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.215805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.737270 (E_RNA)
where:
Base-Base interactions energy: -817.358
where: short stacking energy: -318.390
Base-Backbone interact. energy: 1.351
local terms energy: -318.729988
where:
bonds (distance) C4'-P energy: -64.102
bonds (distance) P-C4' energy: -57.870
flat angles C4'-P-C4' energy: -69.295
flat angles P-C4'-P energy: -41.455
tors. eta vs tors. theta energy: -86.008
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: 3, replica: 9
=====================================
Write number: 294
Temperature: 0.922222
Total energy: -1075.616374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.616374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.842548 (E_RNA)
where:
Base-Base interactions energy: -776.797
where: short stacking energy: -291.303
Base-Backbone interact. energy: 2.086
local terms energy: -301.132000
where:
bonds (distance) C4'-P energy: -54.168
bonds (distance) P-C4' energy: -58.314
flat angles C4'-P-C4' energy: -65.663
flat angles P-C4'-P energy: -46.047
tors. eta vs tors. theta energy: -76.940
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: 2
=====================================
Write number: 294
Temperature: 0.983333
Total energy: -1044.014582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.014582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.881024 (E_RNA)
where:
Base-Base interactions energy: -757.492
where: short stacking energy: -289.723
Base-Backbone interact. energy: -1.735
local terms energy: -285.653535
where:
bonds (distance) C4'-P energy: -46.088
bonds (distance) P-C4' energy: -57.862
flat angles C4'-P-C4' energy: -57.002
flat angles P-C4'-P energy: -45.794
tors. eta vs tors. theta energy: -78.907
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 294
Temperature: 1.044444
Total energy: -1061.287693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.287693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.851953 (E_RNA)
where:
Base-Base interactions energy: -758.169
where: short stacking energy: -291.427
Base-Backbone interact. energy: -1.555
local terms energy: -302.128137
where:
bonds (distance) C4'-P energy: -58.228
bonds (distance) P-C4' energy: -55.338
flat angles C4'-P-C4' energy: -61.403
flat angles P-C4'-P energy: -38.501
tors. eta vs tors. theta energy: -88.658
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 294
Temperature: 1.105556
Total energy: -976.921484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.921484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.586379 (E_RNA)
where:
Base-Base interactions energy: -714.973
where: short stacking energy: -289.147
Base-Backbone interact. energy: -0.677
local terms energy: -262.936535
where:
bonds (distance) C4'-P energy: -39.739
bonds (distance) P-C4' energy: -50.240
flat angles C4'-P-C4' energy: -64.940
flat angles P-C4'-P energy: -36.972
tors. eta vs tors. theta energy: -71.046
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 294
Temperature: 1.166667
Total energy: -972.416187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.416187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.053359 (E_RNA)
where:
Base-Base interactions energy: -710.615
where: short stacking energy: -266.858
Base-Backbone interact. energy: -1.842
local terms energy: -261.596427
where:
bonds (distance) C4'-P energy: -40.636
bonds (distance) P-C4' energy: -43.287
flat angles C4'-P-C4' energy: -59.725
flat angles P-C4'-P energy: -40.064
tors. eta vs tors. theta energy: -77.884
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 294
Temperature: 1.227778
Total energy: -942.531952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.531952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.261033 (E_RNA)
where:
Base-Base interactions energy: -685.228
where: short stacking energy: -267.332
Base-Backbone interact. energy: 1.476
local terms energy: -266.509345
where:
bonds (distance) C4'-P energy: -56.167
bonds (distance) P-C4' energy: -51.057
flat angles C4'-P-C4' energy: -62.062
flat angles P-C4'-P energy: -24.784
tors. eta vs tors. theta energy: -72.439
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: 9, replica: 8
=====================================
Write number: 294
Temperature: 1.288889
Total energy: -879.995639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.995639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.634391 (E_RNA)
where:
Base-Base interactions energy: -633.088
where: short stacking energy: -242.057
Base-Backbone interact. energy: 0.903
local terms energy: -250.449405
where:
bonds (distance) C4'-P energy: -51.476
bonds (distance) P-C4' energy: -53.076
flat angles C4'-P-C4' energy: -54.416
flat angles P-C4'-P energy: -33.485
tors. eta vs tors. theta energy: -57.997
Dist. restrs. and SS energy: 2.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -840.993453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.993453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.089820 (E_RNA)
where:
Base-Base interactions energy: -606.576
where: short stacking energy: -232.130
Base-Backbone interact. energy: -1.538
local terms energy: -241.975050
where:
bonds (distance) C4'-P energy: -42.314
bonds (distance) P-C4' energy: -44.430
flat angles C4'-P-C4' energy: -55.794
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -74.187
Dist. restrs. and SS energy: 9.096 (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: 5
=====================================
Write number: 295
Temperature: 0.800000
Total energy: -1167.292787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.292787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.685439 (E_RNA)
where:
Base-Base interactions energy: -853.133
where: short stacking energy: -322.653
Base-Backbone interact. energy: -0.784
local terms energy: -313.767657
where:
bonds (distance) C4'-P energy: -62.897
bonds (distance) P-C4' energy: -60.552
flat angles C4'-P-C4' energy: -66.072
flat angles P-C4'-P energy: -39.533
tors. eta vs tors. theta energy: -84.714
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 295
Temperature: 0.861111
Total energy: -1125.702407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.702407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.798423 (E_RNA)
where:
Base-Base interactions energy: -797.176
where: short stacking energy: -310.071
Base-Backbone interact. energy: -1.564
local terms energy: -328.058300
where:
bonds (distance) C4'-P energy: -57.353
bonds (distance) P-C4' energy: -65.662
flat angles C4'-P-C4' energy: -69.551
flat angles P-C4'-P energy: -53.366
tors. eta vs tors. theta energy: -82.127
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 295
Temperature: 0.922222
Total energy: -1069.398332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.398332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.220037 (E_RNA)
where:
Base-Base interactions energy: -760.201
where: short stacking energy: -280.241
Base-Backbone interact. energy: -0.230
local terms energy: -309.788515
where:
bonds (distance) C4'-P energy: -64.043
bonds (distance) P-C4' energy: -61.244
flat angles C4'-P-C4' energy: -60.464
flat angles P-C4'-P energy: -42.760
tors. eta vs tors. theta energy: -81.277
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: 2
=====================================
Write number: 295
Temperature: 0.983333
Total energy: -1035.282138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.282138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.879986 (E_RNA)
where:
Base-Base interactions energy: -731.177
where: short stacking energy: -262.425
Base-Backbone interact. energy: -0.956
local terms energy: -303.746294
where:
bonds (distance) C4'-P energy: -61.568
bonds (distance) P-C4' energy: -59.208
flat angles C4'-P-C4' energy: -60.320
flat angles P-C4'-P energy: -46.848
tors. eta vs tors. theta energy: -75.803
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 295
Temperature: 1.044444
Total energy: -1032.669658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.669658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.834700 (E_RNA)
where:
Base-Base interactions energy: -740.739
where: short stacking energy: -294.179
Base-Backbone interact. energy: -1.804
local terms energy: -291.291627
where:
bonds (distance) C4'-P energy: -44.027
bonds (distance) P-C4' energy: -55.677
flat angles C4'-P-C4' energy: -62.760
flat angles P-C4'-P energy: -48.374
tors. eta vs tors. theta energy: -80.453
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: 6, replica: 10
=====================================
Write number: 295
Temperature: 1.105556
Total energy: -971.660373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.660373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.477573 (E_RNA)
where:
Base-Base interactions energy: -711.167
where: short stacking energy: -273.260
Base-Backbone interact. energy: -0.316
local terms energy: -260.994853
where:
bonds (distance) C4'-P energy: -49.829
bonds (distance) P-C4' energy: -45.083
flat angles C4'-P-C4' energy: -61.233
flat angles P-C4'-P energy: -33.612
tors. eta vs tors. theta energy: -71.237
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: 7, replica: 1
=====================================
Write number: 295
Temperature: 1.166667
Total energy: -965.052798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.052798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.950486 (E_RNA)
where:
Base-Base interactions energy: -700.248
where: short stacking energy: -263.333
Base-Backbone interact. energy: 2.828
local terms energy: -268.530097
where:
bonds (distance) C4'-P energy: -52.709
bonds (distance) P-C4' energy: -46.766
flat angles C4'-P-C4' energy: -62.675
flat angles P-C4'-P energy: -40.065
tors. eta vs tors. theta energy: -66.315
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 295
Temperature: 1.227778
Total energy: -927.585608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.585608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.028029 (E_RNA)
where:
Base-Base interactions energy: -699.062
where: short stacking energy: -263.742
Base-Backbone interact. energy: 5.473
local terms energy: -244.439161
where:
bonds (distance) C4'-P energy: -35.724
bonds (distance) P-C4' energy: -43.536
flat angles C4'-P-C4' energy: -54.907
flat angles P-C4'-P energy: -40.821
tors. eta vs tors. theta energy: -69.451
Dist. restrs. and SS energy: 10.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 295
Temperature: 1.288889
Total energy: -844.942450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.942450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.981464 (E_RNA)
where:
Base-Base interactions energy: -618.890
where: short stacking energy: -224.215
Base-Backbone interact. energy: -1.429
local terms energy: -228.662784
where:
bonds (distance) C4'-P energy: -45.941
bonds (distance) P-C4' energy: -58.543
flat angles C4'-P-C4' energy: -53.562
flat angles P-C4'-P energy: -16.620
tors. eta vs tors. theta energy: -53.996
Dist. restrs. and SS energy: 4.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -832.899349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.899349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.142864 (E_RNA)
where:
Base-Base interactions energy: -587.500
where: short stacking energy: -223.123
Base-Backbone interact. energy: -1.435
local terms energy: -250.207821
where:
bonds (distance) C4'-P energy: -40.287
bonds (distance) P-C4' energy: -60.481
flat angles C4'-P-C4' energy: -48.271
flat angles P-C4'-P energy: -34.979
tors. eta vs tors. theta energy: -66.190
Dist. restrs. and SS energy: 6.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 296
Temperature: 0.800000
Total energy: -1156.709958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.709958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.058843 (E_RNA)
where:
Base-Base interactions energy: -831.850
where: short stacking energy: -322.978
Base-Backbone interact. energy: -0.591
local terms energy: -324.617431
where:
bonds (distance) C4'-P energy: -58.229
bonds (distance) P-C4' energy: -55.992
flat angles C4'-P-C4' energy: -74.145
flat angles P-C4'-P energy: -49.033
tors. eta vs tors. theta energy: -87.219
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: 296
Temperature: 0.861111
Total energy: -1130.025014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.025014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.817175 (E_RNA)
where:
Base-Base interactions energy: -809.612
where: short stacking energy: -311.852
Base-Backbone interact. energy: -1.188
local terms energy: -320.017584
where:
bonds (distance) C4'-P energy: -54.507
bonds (distance) P-C4' energy: -61.590
flat angles C4'-P-C4' energy: -66.390
flat angles P-C4'-P energy: -49.103
tors. eta vs tors. theta energy: -88.428
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 296
Temperature: 0.922222
Total energy: -1073.757995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.757995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.395267 (E_RNA)
where:
Base-Base interactions energy: -762.283
where: short stacking energy: -294.653
Base-Backbone interact. energy: -0.335
local terms energy: -311.777313
where:
bonds (distance) C4'-P energy: -66.452
bonds (distance) P-C4' energy: -54.449
flat angles C4'-P-C4' energy: -63.365
flat angles P-C4'-P energy: -46.225
tors. eta vs tors. theta energy: -81.286
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 296
Temperature: 0.983333
Total energy: -1053.098213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.098213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.656344 (E_RNA)
where:
Base-Base interactions energy: -768.627
where: short stacking energy: -295.083
Base-Backbone interact. energy: 0.410
local terms energy: -285.439750
where:
bonds (distance) C4'-P energy: -54.774
bonds (distance) P-C4' energy: -50.601
flat angles C4'-P-C4' energy: -67.298
flat angles P-C4'-P energy: -37.220
tors. eta vs tors. theta energy: -75.547
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 296
Temperature: 1.044444
Total energy: -1045.727862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.727862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.214918 (E_RNA)
where:
Base-Base interactions energy: -752.724
where: short stacking energy: -288.556
Base-Backbone interact. energy: -1.931
local terms energy: -292.560659
where:
bonds (distance) C4'-P energy: -46.721
bonds (distance) P-C4' energy: -61.112
flat angles C4'-P-C4' energy: -54.827
flat angles P-C4'-P energy: -45.577
tors. eta vs tors. theta energy: -84.323
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: 6, replica: 10
=====================================
Write number: 296
Temperature: 1.105556
Total energy: -988.474815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.474815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.313516 (E_RNA)
where:
Base-Base interactions energy: -722.330
where: short stacking energy: -273.424
Base-Backbone interact. energy: 1.826
local terms energy: -268.809788
where:
bonds (distance) C4'-P energy: -54.992
bonds (distance) P-C4' energy: -49.129
flat angles C4'-P-C4' energy: -58.515
flat angles P-C4'-P energy: -38.379
tors. eta vs tors. theta energy: -67.794
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 296
Temperature: 1.166667
Total energy: -988.730800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.730800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.664280 (E_RNA)
where:
Base-Base interactions energy: -713.595
where: short stacking energy: -265.794
Base-Backbone interact. energy: -1.817
local terms energy: -274.252256
where:
bonds (distance) C4'-P energy: -57.322
bonds (distance) P-C4' energy: -46.600
flat angles C4'-P-C4' energy: -60.454
flat angles P-C4'-P energy: -32.449
tors. eta vs tors. theta energy: -77.426
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 296
Temperature: 1.227778
Total energy: -920.920331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.920331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.034293 (E_RNA)
where:
Base-Base interactions energy: -660.052
where: short stacking energy: -256.982
Base-Backbone interact. energy: -3.107
local terms energy: -260.875942
where:
bonds (distance) C4'-P energy: -41.086
bonds (distance) P-C4' energy: -51.990
flat angles C4'-P-C4' energy: -51.996
flat angles P-C4'-P energy: -43.328
tors. eta vs tors. theta energy: -72.476
Dist. restrs. and SS energy: 3.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 296
Temperature: 1.288889
Total energy: -855.599374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.599374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.182877 (E_RNA)
where:
Base-Base interactions energy: -633.364
where: short stacking energy: -224.184
Base-Backbone interact. energy: -0.689
local terms energy: -223.129406
where:
bonds (distance) C4'-P energy: -37.540
bonds (distance) P-C4' energy: -50.134
flat angles C4'-P-C4' energy: -41.036
flat angles P-C4'-P energy: -37.153
tors. eta vs tors. theta energy: -57.266
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -847.946950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.946950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.174330 (E_RNA)
where:
Base-Base interactions energy: -615.478
where: short stacking energy: -241.303
Base-Backbone interact. energy: -0.972
local terms energy: -236.724884
where:
bonds (distance) C4'-P energy: -30.917
bonds (distance) P-C4' energy: -57.618
flat angles C4'-P-C4' energy: -52.948
flat angles P-C4'-P energy: -27.396
tors. eta vs tors. theta energy: -67.846
Dist. restrs. and SS energy: 5.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 297
Temperature: 0.800000
Total energy: -1166.904115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.904115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.068202 (E_RNA)
where:
Base-Base interactions energy: -830.355
where: short stacking energy: -318.194
Base-Backbone interact. energy: -1.912
local terms energy: -334.801837
where:
bonds (distance) C4'-P energy: -61.041
bonds (distance) P-C4' energy: -62.245
flat angles C4'-P-C4' energy: -71.789
flat angles P-C4'-P energy: -47.230
tors. eta vs tors. theta energy: -92.497
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 297
Temperature: 0.861111
Total energy: -1134.706881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.706881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.645686 (E_RNA)
where:
Base-Base interactions energy: -805.880
where: short stacking energy: -306.976
Base-Backbone interact. energy: -1.818
local terms energy: -327.947874
where:
bonds (distance) C4'-P energy: -57.596
bonds (distance) P-C4' energy: -64.508
flat angles C4'-P-C4' energy: -72.990
flat angles P-C4'-P energy: -48.790
tors. eta vs tors. theta energy: -84.065
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 297
Temperature: 0.922222
Total energy: -1077.059480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.059480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.340570 (E_RNA)
where:
Base-Base interactions energy: -777.357
where: short stacking energy: -290.508
Base-Backbone interact. energy: -0.329
local terms energy: -299.654384
where:
bonds (distance) C4'-P energy: -55.928
bonds (distance) P-C4' energy: -53.429
flat angles C4'-P-C4' energy: -67.153
flat angles P-C4'-P energy: -40.768
tors. eta vs tors. theta energy: -82.376
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 297
Temperature: 0.983333
Total energy: -1071.327728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.327728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.278914 (E_RNA)
where:
Base-Base interactions energy: -758.758
where: short stacking energy: -298.435
Base-Backbone interact. energy: 4.389
local terms energy: -317.910177
where:
bonds (distance) C4'-P energy: -60.258
bonds (distance) P-C4' energy: -63.523
flat angles C4'-P-C4' energy: -64.317
flat angles P-C4'-P energy: -43.634
tors. eta vs tors. theta energy: -86.180
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 297
Temperature: 1.044444
Total energy: -1056.576431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.576431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.410877 (E_RNA)
where:
Base-Base interactions energy: -759.374
where: short stacking energy: -291.500
Base-Backbone interact. energy: -0.183
local terms energy: -297.854129
where:
bonds (distance) C4'-P energy: -59.455
bonds (distance) P-C4' energy: -56.775
flat angles C4'-P-C4' energy: -59.158
flat angles P-C4'-P energy: -42.733
tors. eta vs tors. theta energy: -79.733
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 297
Temperature: 1.105556
Total energy: -1012.141065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.141065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.809242 (E_RNA)
where:
Base-Base interactions energy: -734.850
where: short stacking energy: -270.751
Base-Backbone interact. energy: 0.882
local terms energy: -278.840630
where:
bonds (distance) C4'-P energy: -57.398
bonds (distance) P-C4' energy: -51.587
flat angles C4'-P-C4' energy: -59.814
flat angles P-C4'-P energy: -30.177
tors. eta vs tors. theta energy: -79.865
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 297
Temperature: 1.166667
Total energy: -986.869823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.869823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.376010 (E_RNA)
where:
Base-Base interactions energy: -733.800
where: short stacking energy: -276.695
Base-Backbone interact. energy: -0.638
local terms energy: -254.938702
where:
bonds (distance) C4'-P energy: -47.903
bonds (distance) P-C4' energy: -49.779
flat angles C4'-P-C4' energy: -59.064
flat angles P-C4'-P energy: -35.635
tors. eta vs tors. theta energy: -62.558
Dist. restrs. and SS energy: 2.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 297
Temperature: 1.227778
Total energy: -947.125716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.125716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.885623 (E_RNA)
where:
Base-Base interactions energy: -699.512
where: short stacking energy: -266.122
Base-Backbone interact. energy: -1.514
local terms energy: -254.859914
where:
bonds (distance) C4'-P energy: -45.491
bonds (distance) P-C4' energy: -48.471
flat angles C4'-P-C4' energy: -50.248
flat angles P-C4'-P energy: -35.805
tors. eta vs tors. theta energy: -74.846
Dist. restrs. and SS energy: 8.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 297
Temperature: 1.288889
Total energy: -849.903689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.903689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.655087 (E_RNA)
where:
Base-Base interactions energy: -621.015
where: short stacking energy: -241.663
Base-Backbone interact. energy: 1.259
local terms energy: -233.899772
where:
bonds (distance) C4'-P energy: -46.296
bonds (distance) P-C4' energy: -45.816
flat angles C4'-P-C4' energy: -45.909
flat angles P-C4'-P energy: -33.949
tors. eta vs tors. theta energy: -61.929
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: 10, replica: 7
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -865.939580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.939580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.905194 (E_RNA)
where:
Base-Base interactions energy: -623.776
where: short stacking energy: -248.162
Base-Backbone interact. energy: 1.841
local terms energy: -249.970346
where:
bonds (distance) C4'-P energy: -50.156
bonds (distance) P-C4' energy: -56.817
flat angles C4'-P-C4' energy: -50.572
flat angles P-C4'-P energy: -27.655
tors. eta vs tors. theta energy: -64.771
Dist. restrs. and SS energy: 5.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 298
Temperature: 0.800000
Total energy: -1162.701872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.701872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.081471 (E_RNA)
where:
Base-Base interactions energy: -840.308
where: short stacking energy: -324.872
Base-Backbone interact. energy: -0.598
local terms energy: -322.176125
where:
bonds (distance) C4'-P energy: -58.456
bonds (distance) P-C4' energy: -60.535
flat angles C4'-P-C4' energy: -69.692
flat angles P-C4'-P energy: -44.704
tors. eta vs tors. theta energy: -88.790
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 298
Temperature: 0.861111
Total energy: -1129.020354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.020354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.266429 (E_RNA)
where:
Base-Base interactions energy: -814.282
where: short stacking energy: -307.157
Base-Backbone interact. energy: -0.538
local terms energy: -314.446306
where:
bonds (distance) C4'-P energy: -56.572
bonds (distance) P-C4' energy: -57.531
flat angles C4'-P-C4' energy: -70.410
flat angles P-C4'-P energy: -46.775
tors. eta vs tors. theta energy: -83.158
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 298
Temperature: 0.922222
Total energy: -1103.119434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.119434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.902010 (E_RNA)
where:
Base-Base interactions energy: -802.097
where: short stacking energy: -303.985
Base-Backbone interact. energy: -1.310
local terms energy: -300.495068
where:
bonds (distance) C4'-P energy: -51.710
bonds (distance) P-C4' energy: -56.817
flat angles C4'-P-C4' energy: -67.152
flat angles P-C4'-P energy: -46.016
tors. eta vs tors. theta energy: -78.800
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 298
Temperature: 0.983333
Total energy: -1055.049279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.049279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.173716 (E_RNA)
where:
Base-Base interactions energy: -762.115
where: short stacking energy: -296.424
Base-Backbone interact. energy: 0.395
local terms energy: -294.452933
where:
bonds (distance) C4'-P energy: -53.726
bonds (distance) P-C4' energy: -50.033
flat angles C4'-P-C4' energy: -63.252
flat angles P-C4'-P energy: -44.539
tors. eta vs tors. theta energy: -82.901
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 298
Temperature: 1.044444
Total energy: -1044.023085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.023085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.407293 (E_RNA)
where:
Base-Base interactions energy: -748.092
where: short stacking energy: -291.003
Base-Backbone interact. energy: -0.302
local terms energy: -296.013380
where:
bonds (distance) C4'-P energy: -57.122
bonds (distance) P-C4' energy: -55.109
flat angles C4'-P-C4' energy: -58.886
flat angles P-C4'-P energy: -36.224
tors. eta vs tors. theta energy: -88.673
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: 6, replica: 1
=====================================
Write number: 298
Temperature: 1.105556
Total energy: -1010.372068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.372068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.221617 (E_RNA)
where:
Base-Base interactions energy: -729.185
where: short stacking energy: -277.926
Base-Backbone interact. energy: -0.170
local terms energy: -281.865999
where:
bonds (distance) C4'-P energy: -54.423
bonds (distance) P-C4' energy: -68.554
flat angles C4'-P-C4' energy: -56.698
flat angles P-C4'-P energy: -27.633
tors. eta vs tors. theta energy: -74.558
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 298
Temperature: 1.166667
Total energy: -962.085351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.085351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.086463 (E_RNA)
where:
Base-Base interactions energy: -696.219
where: short stacking energy: -271.962
Base-Backbone interact. energy: -0.521
local terms energy: -267.347248
where:
bonds (distance) C4'-P energy: -52.105
bonds (distance) P-C4' energy: -48.020
flat angles C4'-P-C4' energy: -57.233
flat angles P-C4'-P energy: -37.920
tors. eta vs tors. theta energy: -72.069
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: 3
=====================================
Write number: 298
Temperature: 1.227778
Total energy: -909.951142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.951142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.367641 (E_RNA)
where:
Base-Base interactions energy: -673.545
where: short stacking energy: -258.661
Base-Backbone interact. energy: -0.801
local terms energy: -241.021293
where:
bonds (distance) C4'-P energy: -37.900
bonds (distance) P-C4' energy: -45.261
flat angles C4'-P-C4' energy: -52.867
flat angles P-C4'-P energy: -36.062
tors. eta vs tors. theta energy: -68.931
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: 9, replica: 7
=====================================
Write number: 298
Temperature: 1.288889
Total energy: -848.605813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.605813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.962388 (E_RNA)
where:
Base-Base interactions energy: -619.551
where: short stacking energy: -239.807
Base-Backbone interact. energy: 1.619
local terms energy: -238.030276
where:
bonds (distance) C4'-P energy: -51.479
bonds (distance) P-C4' energy: -42.679
flat angles C4'-P-C4' energy: -43.367
flat angles P-C4'-P energy: -30.658
tors. eta vs tors. theta energy: -69.847
Dist. restrs. and SS energy: 7.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -819.663104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.663104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.792555 (E_RNA)
where:
Base-Base interactions energy: -598.404
where: short stacking energy: -231.308
Base-Backbone interact. energy: 2.637
local terms energy: -228.025280
where:
bonds (distance) C4'-P energy: -50.390
bonds (distance) P-C4' energy: -38.852
flat angles C4'-P-C4' energy: -43.308
flat angles P-C4'-P energy: -32.022
tors. eta vs tors. theta energy: -63.454
Dist. restrs. and SS energy: 4.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 299
Temperature: 0.800000
Total energy: -1158.490743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.490743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.746465 (E_RNA)
where:
Base-Base interactions energy: -827.431
where: short stacking energy: -309.234
Base-Backbone interact. energy: -1.231
local terms energy: -330.084543
where:
bonds (distance) C4'-P energy: -64.103
bonds (distance) P-C4' energy: -59.908
flat angles C4'-P-C4' energy: -72.598
flat angles P-C4'-P energy: -44.146
tors. eta vs tors. theta energy: -89.330
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 299
Temperature: 0.861111
Total energy: -1145.669376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.669376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.616166 (E_RNA)
where:
Base-Base interactions energy: -817.378
where: short stacking energy: -306.117
Base-Backbone interact. energy: -0.915
local terms energy: -328.323012
where:
bonds (distance) C4'-P energy: -59.756
bonds (distance) P-C4' energy: -64.898
flat angles C4'-P-C4' energy: -71.903
flat angles P-C4'-P energy: -44.360
tors. eta vs tors. theta energy: -87.407
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 299
Temperature: 0.922222
Total energy: -1098.929054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.929054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.286463 (E_RNA)
where:
Base-Base interactions energy: -776.918
where: short stacking energy: -287.071
Base-Backbone interact. energy: -3.515
local terms energy: -318.854173
where:
bonds (distance) C4'-P energy: -63.844
bonds (distance) P-C4' energy: -61.261
flat angles C4'-P-C4' energy: -67.318
flat angles P-C4'-P energy: -44.047
tors. eta vs tors. theta energy: -82.383
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: 299
Temperature: 0.983333
Total energy: -1045.743835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.743835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.482993 (E_RNA)
where:
Base-Base interactions energy: -762.238
where: short stacking energy: -280.537
Base-Backbone interact. energy: -1.338
local terms energy: -282.906693
where:
bonds (distance) C4'-P energy: -61.322
bonds (distance) P-C4' energy: -56.279
flat angles C4'-P-C4' energy: -56.290
flat angles P-C4'-P energy: -34.904
tors. eta vs tors. theta energy: -74.110
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 299
Temperature: 1.044444
Total energy: -1053.015619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.015619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.023279 (E_RNA)
where:
Base-Base interactions energy: -751.213
where: short stacking energy: -269.961
Base-Backbone interact. energy: -3.112
local terms energy: -299.697653
where:
bonds (distance) C4'-P energy: -58.929
bonds (distance) P-C4' energy: -53.924
flat angles C4'-P-C4' energy: -63.404
flat angles P-C4'-P energy: -41.561
tors. eta vs tors. theta energy: -81.880
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: 6, replica: 1
=====================================
Write number: 299
Temperature: 1.105556
Total energy: -995.951292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.951292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.574856 (E_RNA)
where:
Base-Base interactions energy: -705.885
where: short stacking energy: -267.788
Base-Backbone interact. energy: -0.988
local terms energy: -291.702342
where:
bonds (distance) C4'-P energy: -46.324
bonds (distance) P-C4' energy: -64.105
flat angles C4'-P-C4' energy: -59.604
flat angles P-C4'-P energy: -40.323
tors. eta vs tors. theta energy: -81.347
Dist. restrs. and SS energy: 2.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 299
Temperature: 1.166667
Total energy: -953.573155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.573155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.720112 (E_RNA)
where:
Base-Base interactions energy: -680.305
where: short stacking energy: -258.994
Base-Backbone interact. energy: 3.644
local terms energy: -278.059218
where:
bonds (distance) C4'-P energy: -45.280
bonds (distance) P-C4' energy: -55.762
flat angles C4'-P-C4' energy: -65.839
flat angles P-C4'-P energy: -40.555
tors. eta vs tors. theta energy: -70.623
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: 8, replica: 3
=====================================
Write number: 299
Temperature: 1.227778
Total energy: -897.217541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.217541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.271289 (E_RNA)
where:
Base-Base interactions energy: -638.005
where: short stacking energy: -247.427
Base-Backbone interact. energy: -1.276
local terms energy: -260.990870
where:
bonds (distance) C4'-P energy: -50.797
bonds (distance) P-C4' energy: -49.978
flat angles C4'-P-C4' energy: -56.645
flat angles P-C4'-P energy: -36.148
tors. eta vs tors. theta energy: -67.422
Dist. restrs. and SS energy: 3.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 299
Temperature: 1.288889
Total energy: -876.915036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.915036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.606175 (E_RNA)
where:
Base-Base interactions energy: -652.601
where: short stacking energy: -245.861
Base-Backbone interact. energy: 2.872
local terms energy: -235.876801
where:
bonds (distance) C4'-P energy: -41.782
bonds (distance) P-C4' energy: -37.914
flat angles C4'-P-C4' energy: -57.242
flat angles P-C4'-P energy: -32.207
tors. eta vs tors. theta energy: -66.731
Dist. restrs. and SS energy: 8.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -801.036225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.036225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.246685 (E_RNA)
where:
Base-Base interactions energy: -578.219
where: short stacking energy: -224.459
Base-Backbone interact. energy: 3.488
local terms energy: -235.516211
where:
bonds (distance) C4'-P energy: -44.089
bonds (distance) P-C4' energy: -46.217
flat angles C4'-P-C4' energy: -53.401
flat angles P-C4'-P energy: -30.035
tors. eta vs tors. theta energy: -61.773
Dist. restrs. and SS energy: 9.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 300
Temperature: 0.800000
Total energy: -1155.469908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.469908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.855284 (E_RNA)
where:
Base-Base interactions energy: -831.274
where: short stacking energy: -314.748
Base-Backbone interact. energy: -0.743
local terms energy: -323.838445
where:
bonds (distance) C4'-P energy: -59.913
bonds (distance) P-C4' energy: -63.744
flat angles C4'-P-C4' energy: -67.605
flat angles P-C4'-P energy: -50.023
tors. eta vs tors. theta energy: -82.554
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: 2, replica: 5
=====================================
Write number: 300
Temperature: 0.861111
Total energy: -1120.800758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.800758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.002642 (E_RNA)
where:
Base-Base interactions energy: -801.607
where: short stacking energy: -304.738
Base-Backbone interact. energy: -0.707
local terms energy: -318.688353
where:
bonds (distance) C4'-P energy: -57.341
bonds (distance) P-C4' energy: -60.621
flat angles C4'-P-C4' energy: -66.589
flat angles P-C4'-P energy: -46.238
tors. eta vs tors. theta energy: -87.898
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: 9
=====================================
Write number: 300
Temperature: 0.922222
Total energy: -1102.258782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.258782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.929981 (E_RNA)
where:
Base-Base interactions energy: -804.604
where: short stacking energy: -295.230
Base-Backbone interact. energy: -2.590
local terms energy: -295.735492
where:
bonds (distance) C4'-P energy: -55.189
bonds (distance) P-C4' energy: -57.507
flat angles C4'-P-C4' energy: -64.401
flat angles P-C4'-P energy: -42.997
tors. eta vs tors. theta energy: -75.641
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: 2
=====================================
Write number: 300
Temperature: 0.983333
Total energy: -1050.839023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.839023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.307218 (E_RNA)
where:
Base-Base interactions energy: -758.526
where: short stacking energy: -288.102
Base-Backbone interact. energy: 0.640
local terms energy: -293.421858
where:
bonds (distance) C4'-P energy: -53.702
bonds (distance) P-C4' energy: -55.345
flat angles C4'-P-C4' energy: -66.525
flat angles P-C4'-P energy: -34.950
tors. eta vs tors. theta energy: -82.900
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 300
Temperature: 1.044444
Total energy: -1014.048517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.048517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.743694 (E_RNA)
where:
Base-Base interactions energy: -730.867
where: short stacking energy: -275.662
Base-Backbone interact. energy: 3.938
local terms energy: -289.815063
where:
bonds (distance) C4'-P energy: -61.001
bonds (distance) P-C4' energy: -59.255
flat angles C4'-P-C4' energy: -56.603
flat angles P-C4'-P energy: -34.534
tors. eta vs tors. theta energy: -78.423
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 300
Temperature: 1.105556
Total energy: -1009.769029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.769029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.979085 (E_RNA)
where:
Base-Base interactions energy: -713.435
where: short stacking energy: -267.636
Base-Backbone interact. energy: -1.546
local terms energy: -296.997392
where:
bonds (distance) C4'-P energy: -46.435
bonds (distance) P-C4' energy: -60.910
flat angles C4'-P-C4' energy: -63.425
flat angles P-C4'-P energy: -46.614
tors. eta vs tors. theta energy: -79.613
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: 7, replica: 10
=====================================
Write number: 300
Temperature: 1.166667
Total energy: -961.881998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.881998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.770192 (E_RNA)
where:
Base-Base interactions energy: -706.993
where: short stacking energy: -261.967
Base-Backbone interact. energy: 1.274
local terms energy: -257.051192
where:
bonds (distance) C4'-P energy: -46.806
bonds (distance) P-C4' energy: -35.473
flat angles C4'-P-C4' energy: -59.638
flat angles P-C4'-P energy: -41.128
tors. eta vs tors. theta energy: -74.007
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: 8, replica: 3
=====================================
Write number: 300
Temperature: 1.227778
Total energy: -922.740638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.740638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.125110 (E_RNA)
where:
Base-Base interactions energy: -673.631
where: short stacking energy: -267.454
Base-Backbone interact. energy: 2.091
local terms energy: -256.584940
where:
bonds (distance) C4'-P energy: -41.561
bonds (distance) P-C4' energy: -41.335
flat angles C4'-P-C4' energy: -59.332
flat angles P-C4'-P energy: -40.611
tors. eta vs tors. theta energy: -73.746
Dist. restrs. and SS energy: 5.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 300
Temperature: 1.288889
Total energy: -907.065912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.065912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.160822 (E_RNA)
where:
Base-Base interactions energy: -641.666
where: short stacking energy: -240.235
Base-Backbone interact. energy: -0.548
local terms energy: -269.946741
where:
bonds (distance) C4'-P energy: -54.150
bonds (distance) P-C4' energy: -50.249
flat angles C4'-P-C4' energy: -60.696
flat angles P-C4'-P energy: -39.298
tors. eta vs tors. theta energy: -65.554
Dist. restrs. and SS energy: 5.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -816.458824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.458824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.143360 (E_RNA)
where:
Base-Base interactions energy: -578.669
where: short stacking energy: -229.907
Base-Backbone interact. energy: 0.407
local terms energy: -241.880745
where:
bonds (distance) C4'-P energy: -45.346
bonds (distance) P-C4' energy: -50.254
flat angles C4'-P-C4' energy: -52.909
flat angles P-C4'-P energy: -38.232
tors. eta vs tors. theta energy: -55.141
Dist. restrs. and SS energy: 3.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 301
Temperature: 0.800000
Total energy: -1166.663091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.663091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.330042 (E_RNA)
where:
Base-Base interactions energy: -840.333
where: short stacking energy: -315.025
Base-Backbone interact. energy: -0.679
local terms energy: -326.318251
where:
bonds (distance) C4'-P energy: -62.054
bonds (distance) P-C4' energy: -63.075
flat angles C4'-P-C4' energy: -73.012
flat angles P-C4'-P energy: -45.555
tors. eta vs tors. theta energy: -82.623
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: 5
=====================================
Write number: 301
Temperature: 0.861111
Total energy: -1128.273029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.273029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.681155 (E_RNA)
where:
Base-Base interactions energy: -810.235
where: short stacking energy: -307.643
Base-Backbone interact. energy: -1.651
local terms energy: -316.794864
where:
bonds (distance) C4'-P energy: -59.156
bonds (distance) P-C4' energy: -67.085
flat angles C4'-P-C4' energy: -64.875
flat angles P-C4'-P energy: -38.095
tors. eta vs tors. theta energy: -87.583
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 301
Temperature: 0.922222
Total energy: -1092.498116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.498116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.146804 (E_RNA)
where:
Base-Base interactions energy: -790.083
where: short stacking energy: -300.509
Base-Backbone interact. energy: 0.049
local terms energy: -303.113129
where:
bonds (distance) C4'-P energy: -55.444
bonds (distance) P-C4' energy: -64.066
flat angles C4'-P-C4' energy: -65.673
flat angles P-C4'-P energy: -34.052
tors. eta vs tors. theta energy: -83.879
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 301
Temperature: 0.983333
Total energy: -1050.725705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.725705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.239120 (E_RNA)
where:
Base-Base interactions energy: -772.886
where: short stacking energy: -294.659
Base-Backbone interact. energy: -0.576
local terms energy: -278.776448
where:
bonds (distance) C4'-P energy: -45.663
bonds (distance) P-C4' energy: -55.314
flat angles C4'-P-C4' energy: -58.460
flat angles P-C4'-P energy: -36.196
tors. eta vs tors. theta energy: -83.144
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 301
Temperature: 1.044444
Total energy: -1041.619574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.619574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.055355 (E_RNA)
where:
Base-Base interactions energy: -754.544
where: short stacking energy: -281.634
Base-Backbone interact. energy: -1.386
local terms energy: -286.125686
where:
bonds (distance) C4'-P energy: -61.531
bonds (distance) P-C4' energy: -39.162
flat angles C4'-P-C4' energy: -68.674
flat angles P-C4'-P energy: -34.373
tors. eta vs tors. theta energy: -82.386
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 301
Temperature: 1.105556
Total energy: -1025.713800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.713800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.262984 (E_RNA)
where:
Base-Base interactions energy: -760.582
where: short stacking energy: -291.507
Base-Backbone interact. energy: 3.173
local terms energy: -269.854266
where:
bonds (distance) C4'-P energy: -43.007
bonds (distance) P-C4' energy: -42.578
flat angles C4'-P-C4' energy: -59.274
flat angles P-C4'-P energy: -45.962
tors. eta vs tors. theta energy: -79.033
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 301
Temperature: 1.166667
Total energy: -978.334387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.334387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.098704 (E_RNA)
where:
Base-Base interactions energy: -699.600
where: short stacking energy: -265.777
Base-Backbone interact. energy: -3.155
local terms energy: -278.344047
where:
bonds (distance) C4'-P energy: -41.946
bonds (distance) P-C4' energy: -60.512
flat angles C4'-P-C4' energy: -66.489
flat angles P-C4'-P energy: -36.124
tors. eta vs tors. theta energy: -73.274
Dist. restrs. and SS energy: 2.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 301
Temperature: 1.227778
Total energy: -909.136891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.136891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.871477 (E_RNA)
where:
Base-Base interactions energy: -672.629
where: short stacking energy: -262.397
Base-Backbone interact. energy: 4.552
local terms energy: -246.794355
where:
bonds (distance) C4'-P energy: -38.849
bonds (distance) P-C4' energy: -47.567
flat angles C4'-P-C4' energy: -58.032
flat angles P-C4'-P energy: -38.248
tors. eta vs tors. theta energy: -64.098
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: 9, replica: 7
=====================================
Write number: 301
Temperature: 1.288889
Total energy: -898.538709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.538709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.406604 (E_RNA)
where:
Base-Base interactions energy: -647.730
where: short stacking energy: -248.024
Base-Backbone interact. energy: -0.413
local terms energy: -261.263905
where:
bonds (distance) C4'-P energy: -46.061
bonds (distance) P-C4' energy: -53.844
flat angles C4'-P-C4' energy: -58.911
flat angles P-C4'-P energy: -34.301
tors. eta vs tors. theta energy: -68.147
Dist. restrs. and SS energy: 10.868 (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: 8
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -804.805274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.805274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.402148 (E_RNA)
where:
Base-Base interactions energy: -590.346
where: short stacking energy: -235.881
Base-Backbone interact. energy: -0.325
local terms energy: -219.731394
where:
bonds (distance) C4'-P energy: -33.206
bonds (distance) P-C4' energy: -53.286
flat angles C4'-P-C4' energy: -58.551
flat angles P-C4'-P energy: -19.311
tors. eta vs tors. theta energy: -55.379
Dist. restrs. and SS energy: 5.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 302
Temperature: 0.800000
Total energy: -1156.054110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.054110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.216191 (E_RNA)
where:
Base-Base interactions energy: -836.416
where: short stacking energy: -319.462
Base-Backbone interact. energy: -1.158
local terms energy: -318.642456
where:
bonds (distance) C4'-P energy: -61.896
bonds (distance) P-C4' energy: -64.434
flat angles C4'-P-C4' energy: -63.995
flat angles P-C4'-P energy: -43.419
tors. eta vs tors. theta energy: -84.899
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: 5
=====================================
Write number: 302
Temperature: 0.861111
Total energy: -1142.582684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.582684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.023930 (E_RNA)
where:
Base-Base interactions energy: -815.673
where: short stacking energy: -310.810
Base-Backbone interact. energy: -3.015
local terms energy: -324.335921
where:
bonds (distance) C4'-P energy: -58.327
bonds (distance) P-C4' energy: -65.640
flat angles C4'-P-C4' energy: -73.788
flat angles P-C4'-P energy: -42.325
tors. eta vs tors. theta energy: -84.255
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 302
Temperature: 0.922222
Total energy: -1072.211729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.211729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.354922 (E_RNA)
where:
Base-Base interactions energy: -771.574
where: short stacking energy: -314.985
Base-Backbone interact. energy: -1.654
local terms energy: -300.127450
where:
bonds (distance) C4'-P energy: -45.460
bonds (distance) P-C4' energy: -54.428
flat angles C4'-P-C4' energy: -69.998
flat angles P-C4'-P energy: -42.287
tors. eta vs tors. theta energy: -87.954
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 302
Temperature: 0.983333
Total energy: -1060.643931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.643931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.398908 (E_RNA)
where:
Base-Base interactions energy: -771.300
where: short stacking energy: -300.467
Base-Backbone interact. energy: 2.055
local terms energy: -292.153190
where:
bonds (distance) C4'-P energy: -48.382
bonds (distance) P-C4' energy: -59.458
flat angles C4'-P-C4' energy: -63.660
flat angles P-C4'-P energy: -43.650
tors. eta vs tors. theta energy: -77.003
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: 5, replica: 2
=====================================
Write number: 302
Temperature: 1.044444
Total energy: -1010.756851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.756851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.460371 (E_RNA)
where:
Base-Base interactions energy: -734.276
where: short stacking energy: -273.019
Base-Backbone interact. energy: 0.846
local terms energy: -278.030287
where:
bonds (distance) C4'-P energy: -43.347
bonds (distance) P-C4' energy: -56.200
flat angles C4'-P-C4' energy: -61.312
flat angles P-C4'-P energy: -40.527
tors. eta vs tors. theta energy: -76.644
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 302
Temperature: 1.105556
Total energy: -1008.840939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.840939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.579795 (E_RNA)
where:
Base-Base interactions energy: -727.909
where: short stacking energy: -264.548
Base-Backbone interact. energy: -0.706
local terms energy: -282.964946
where:
bonds (distance) C4'-P energy: -41.895
bonds (distance) P-C4' energy: -57.474
flat angles C4'-P-C4' energy: -59.738
flat angles P-C4'-P energy: -49.237
tors. eta vs tors. theta energy: -74.620
Dist. restrs. and SS energy: 2.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 302
Temperature: 1.166667
Total energy: -939.187830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.187830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.098746 (E_RNA)
where:
Base-Base interactions energy: -671.045
where: short stacking energy: -260.806
Base-Backbone interact. energy: -2.880
local terms energy: -270.173568
where:
bonds (distance) C4'-P energy: -43.356
bonds (distance) P-C4' energy: -61.374
flat angles C4'-P-C4' energy: -60.159
flat angles P-C4'-P energy: -40.588
tors. eta vs tors. theta energy: -64.697
Dist. restrs. and SS energy: 4.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 302
Temperature: 1.227778
Total energy: -934.772289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.772289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.289938 (E_RNA)
where:
Base-Base interactions energy: -670.755
where: short stacking energy: -267.448
Base-Backbone interact. energy: -1.796
local terms energy: -263.738549
where:
bonds (distance) C4'-P energy: -41.670
bonds (distance) P-C4' energy: -57.168
flat angles C4'-P-C4' energy: -63.361
flat angles P-C4'-P energy: -33.367
tors. eta vs tors. theta energy: -68.173
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: 9, replica: 7
=====================================
Write number: 302
Temperature: 1.288889
Total energy: -892.565178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.565178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.137610 (E_RNA)
where:
Base-Base interactions energy: -634.560
where: short stacking energy: -244.752
Base-Backbone interact. energy: 3.074
local terms energy: -269.651663
where:
bonds (distance) C4'-P energy: -43.236
bonds (distance) P-C4' energy: -59.777
flat angles C4'-P-C4' energy: -60.094
flat angles P-C4'-P energy: -37.928
tors. eta vs tors. theta energy: -68.616
Dist. restrs. and SS energy: 8.572 (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: 302
Temperature: 1.350000
Total energy: -810.456180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.456180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.969818 (E_RNA)
where:
Base-Base interactions energy: -591.029
where: short stacking energy: -231.968
Base-Backbone interact. energy: 0.828
local terms energy: -230.768113
where:
bonds (distance) C4'-P energy: -52.291
bonds (distance) P-C4' energy: -45.608
flat angles C4'-P-C4' energy: -52.050
flat angles P-C4'-P energy: -28.931
tors. eta vs tors. theta energy: -51.889
Dist. restrs. and SS energy: 10.514 (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: 4
=====================================
Write number: 303
Temperature: 0.800000
Total energy: -1176.079273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.079273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.539208 (E_RNA)
where:
Base-Base interactions energy: -852.158
where: short stacking energy: -316.520
Base-Backbone interact. energy: -1.290
local terms energy: -323.091316
where:
bonds (distance) C4'-P energy: -70.064
bonds (distance) P-C4' energy: -65.362
flat angles C4'-P-C4' energy: -66.907
flat angles P-C4'-P energy: -35.237
tors. eta vs tors. theta energy: -85.521
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: 5
=====================================
Write number: 303
Temperature: 0.861111
Total energy: -1155.007670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.007670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.321448 (E_RNA)
where:
Base-Base interactions energy: -824.422
where: short stacking energy: -306.933
Base-Backbone interact. energy: -2.423
local terms energy: -328.475629
where:
bonds (distance) C4'-P energy: -56.398
bonds (distance) P-C4' energy: -65.430
flat angles C4'-P-C4' energy: -74.617
flat angles P-C4'-P energy: -46.281
tors. eta vs tors. theta energy: -85.748
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 303
Temperature: 0.922222
Total energy: -1076.818408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.818408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.001988 (E_RNA)
where:
Base-Base interactions energy: -780.051
where: short stacking energy: -297.164
Base-Backbone interact. energy: -0.788
local terms energy: -298.162874
where:
bonds (distance) C4'-P energy: -59.772
bonds (distance) P-C4' energy: -56.754
flat angles C4'-P-C4' energy: -55.950
flat angles P-C4'-P energy: -41.533
tors. eta vs tors. theta energy: -84.154
Dist. restrs. and SS energy: 2.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 303
Temperature: 0.983333
Total energy: -1049.702827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.702827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.736105 (E_RNA)
where:
Base-Base interactions energy: -753.598
where: short stacking energy: -288.645
Base-Backbone interact. energy: 1.091
local terms energy: -298.229549
where:
bonds (distance) C4'-P energy: -60.335
bonds (distance) P-C4' energy: -61.772
flat angles C4'-P-C4' energy: -57.355
flat angles P-C4'-P energy: -36.903
tors. eta vs tors. theta energy: -81.865
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: 5, replica: 9
=====================================
Write number: 303
Temperature: 1.044444
Total energy: -1049.902967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.902967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.552968 (E_RNA)
where:
Base-Base interactions energy: -770.281
where: short stacking energy: -288.251
Base-Backbone interact. energy: 1.089
local terms energy: -281.361129
where:
bonds (distance) C4'-P energy: -51.445
bonds (distance) P-C4' energy: -49.959
flat angles C4'-P-C4' energy: -66.796
flat angles P-C4'-P energy: -38.626
tors. eta vs tors. theta energy: -74.535
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 303
Temperature: 1.105556
Total energy: -1013.195602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.195602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.232733 (E_RNA)
where:
Base-Base interactions energy: -730.689
where: short stacking energy: -289.022
Base-Backbone interact. energy: 6.597
local terms energy: -291.141047
where:
bonds (distance) C4'-P energy: -54.411
bonds (distance) P-C4' energy: -51.370
flat angles C4'-P-C4' energy: -59.118
flat angles P-C4'-P energy: -42.636
tors. eta vs tors. theta energy: -83.605
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 303
Temperature: 1.166667
Total energy: -937.871165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.871165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.955035 (E_RNA)
where:
Base-Base interactions energy: -667.475
where: short stacking energy: -243.468
Base-Backbone interact. energy: 2.476
local terms energy: -273.955602
where:
bonds (distance) C4'-P energy: -51.529
bonds (distance) P-C4' energy: -52.335
flat angles C4'-P-C4' energy: -64.635
flat angles P-C4'-P energy: -41.198
tors. eta vs tors. theta energy: -64.259
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 303
Temperature: 1.227778
Total energy: -937.318815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.318815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.799781 (E_RNA)
where:
Base-Base interactions energy: -674.982
where: short stacking energy: -248.801
Base-Backbone interact. energy: -0.402
local terms energy: -266.415414
where:
bonds (distance) C4'-P energy: -41.468
bonds (distance) P-C4' energy: -43.293
flat angles C4'-P-C4' energy: -63.802
flat angles P-C4'-P energy: -42.295
tors. eta vs tors. theta energy: -75.558
Dist. restrs. and SS energy: 4.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 303
Temperature: 1.288889
Total energy: -874.531960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.531960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.234604 (E_RNA)
where:
Base-Base interactions energy: -654.329
where: short stacking energy: -249.036
Base-Backbone interact. energy: -1.971
local terms energy: -222.934846
where:
bonds (distance) C4'-P energy: -41.501
bonds (distance) P-C4' energy: -27.868
flat angles C4'-P-C4' energy: -58.173
flat angles P-C4'-P energy: -27.661
tors. eta vs tors. theta energy: -67.732
Dist. restrs. and SS energy: 4.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -797.573651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.573651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.515663 (E_RNA)
where:
Base-Base interactions energy: -600.209
where: short stacking energy: -230.127
Base-Backbone interact. energy: -1.013
local terms energy: -211.293792
where:
bonds (distance) C4'-P energy: -23.667
bonds (distance) P-C4' energy: -41.464
flat angles C4'-P-C4' energy: -54.269
flat angles P-C4'-P energy: -33.542
tors. eta vs tors. theta energy: -58.352
Dist. restrs. and SS energy: 14.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 304
Temperature: 0.800000
Total energy: -1151.188151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.188151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.621651 (E_RNA)
where:
Base-Base interactions energy: -822.407
where: short stacking energy: -317.277
Base-Backbone interact. energy: -0.809
local terms energy: -328.405823
where:
bonds (distance) C4'-P energy: -66.742
bonds (distance) P-C4' energy: -58.219
flat angles C4'-P-C4' energy: -66.872
flat angles P-C4'-P energy: -47.455
tors. eta vs tors. theta energy: -89.117
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: 4
=====================================
Write number: 304
Temperature: 0.861111
Total energy: -1153.905168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.905168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.454689 (E_RNA)
where:
Base-Base interactions energy: -847.393
where: short stacking energy: -315.336
Base-Backbone interact. energy: -1.200
local terms energy: -305.860736
where:
bonds (distance) C4'-P energy: -58.908
bonds (distance) P-C4' energy: -59.441
flat angles C4'-P-C4' energy: -64.648
flat angles P-C4'-P energy: -44.106
tors. eta vs tors. theta energy: -78.757
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: 1
=====================================
Write number: 304
Temperature: 0.922222
Total energy: -1080.174395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.174395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.494614 (E_RNA)
where:
Base-Base interactions energy: -778.535
where: short stacking energy: -290.231
Base-Backbone interact. energy: -2.086
local terms energy: -299.874040
where:
bonds (distance) C4'-P energy: -51.500
bonds (distance) P-C4' energy: -60.994
flat angles C4'-P-C4' energy: -60.251
flat angles P-C4'-P energy: -49.682
tors. eta vs tors. theta energy: -77.447
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 304
Temperature: 0.983333
Total energy: -1042.683660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.683660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.336280 (E_RNA)
where:
Base-Base interactions energy: -757.450
where: short stacking energy: -288.213
Base-Backbone interact. energy: -1.100
local terms energy: -284.785749
where:
bonds (distance) C4'-P energy: -47.559
bonds (distance) P-C4' energy: -49.150
flat angles C4'-P-C4' energy: -66.972
flat angles P-C4'-P energy: -38.681
tors. eta vs tors. theta energy: -82.423
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 304
Temperature: 1.044444
Total energy: -1046.071169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.071169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.495121 (E_RNA)
where:
Base-Base interactions energy: -758.889
where: short stacking energy: -282.187
Base-Backbone interact. energy: -2.686
local terms energy: -284.920137
where:
bonds (distance) C4'-P energy: -48.781
bonds (distance) P-C4' energy: -55.265
flat angles C4'-P-C4' energy: -65.101
flat angles P-C4'-P energy: -34.927
tors. eta vs tors. theta energy: -80.846
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: 6
=====================================
Write number: 304
Temperature: 1.105556
Total energy: -1026.353126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.353126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.659354 (E_RNA)
where:
Base-Base interactions energy: -730.157
where: short stacking energy: -286.672
Base-Backbone interact. energy: 1.265
local terms energy: -298.767266
where:
bonds (distance) C4'-P energy: -54.228
bonds (distance) P-C4' energy: -49.021
flat angles C4'-P-C4' energy: -65.010
flat angles P-C4'-P energy: -48.238
tors. eta vs tors. theta energy: -82.270
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 304
Temperature: 1.166667
Total energy: -956.905854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.905854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.726608 (E_RNA)
where:
Base-Base interactions energy: -679.685
where: short stacking energy: -281.914
Base-Backbone interact. energy: -0.452
local terms energy: -286.589392
where:
bonds (distance) C4'-P energy: -52.274
bonds (distance) P-C4' energy: -50.392
flat angles C4'-P-C4' energy: -60.148
flat angles P-C4'-P energy: -45.985
tors. eta vs tors. theta energy: -77.791
Dist. restrs. and SS energy: 9.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 304
Temperature: 1.227778
Total energy: -937.327531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.327531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.219941 (E_RNA)
where:
Base-Base interactions energy: -694.131
where: short stacking energy: -251.209
Base-Backbone interact. energy: -3.423
local terms energy: -241.666050
where:
bonds (distance) C4'-P energy: -34.273
bonds (distance) P-C4' energy: -46.474
flat angles C4'-P-C4' energy: -59.853
flat angles P-C4'-P energy: -36.579
tors. eta vs tors. theta energy: -64.487
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: 9, replica: 7
=====================================
Write number: 304
Temperature: 1.288889
Total energy: -881.385316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.385316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.383881 (E_RNA)
where:
Base-Base interactions energy: -629.761
where: short stacking energy: -249.724
Base-Backbone interact. energy: -0.543
local terms energy: -256.079741
where:
bonds (distance) C4'-P energy: -56.056
bonds (distance) P-C4' energy: -42.722
flat angles C4'-P-C4' energy: -49.980
flat angles P-C4'-P energy: -37.974
tors. eta vs tors. theta energy: -69.348
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: 10, replica: 8
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -797.118552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.118552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.294352 (E_RNA)
where:
Base-Base interactions energy: -582.901
where: short stacking energy: -214.874
Base-Backbone interact. energy: 2.199
local terms energy: -222.592628
where:
bonds (distance) C4'-P energy: -38.779
bonds (distance) P-C4' energy: -40.454
flat angles C4'-P-C4' energy: -46.324
flat angles P-C4'-P energy: -36.416
tors. eta vs tors. theta energy: -60.620
Dist. restrs. and SS energy: 6.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 305
Temperature: 0.800000
Total energy: -1159.217737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.217737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.032661 (E_RNA)
where:
Base-Base interactions energy: -837.577
where: short stacking energy: -317.619
Base-Backbone interact. energy: -0.641
local terms energy: -321.814004
where:
bonds (distance) C4'-P energy: -59.927
bonds (distance) P-C4' energy: -61.640
flat angles C4'-P-C4' energy: -65.179
flat angles P-C4'-P energy: -44.218
tors. eta vs tors. theta energy: -90.850
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: 2, replica: 4
=====================================
Write number: 305
Temperature: 0.861111
Total energy: -1137.028998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.028998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.371675 (E_RNA)
where:
Base-Base interactions energy: -831.852
where: short stacking energy: -310.187
Base-Backbone interact. energy: -2.175
local terms energy: -303.344701
where:
bonds (distance) C4'-P energy: -51.544
bonds (distance) P-C4' energy: -54.176
flat angles C4'-P-C4' energy: -69.816
flat angles P-C4'-P energy: -43.266
tors. eta vs tors. theta energy: -84.543
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 305
Temperature: 0.922222
Total energy: -1083.372947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.372947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.808456 (E_RNA)
where:
Base-Base interactions energy: -781.345
where: short stacking energy: -310.633
Base-Backbone interact. energy: -1.849
local terms energy: -300.614838
where:
bonds (distance) C4'-P energy: -55.591
bonds (distance) P-C4' energy: -58.941
flat angles C4'-P-C4' energy: -62.853
flat angles P-C4'-P energy: -41.473
tors. eta vs tors. theta energy: -81.757
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 305
Temperature: 0.983333
Total energy: -1026.673359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.673359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.067996 (E_RNA)
where:
Base-Base interactions energy: -737.958
where: short stacking energy: -278.563
Base-Backbone interact. energy: 2.529
local terms energy: -291.639052
where:
bonds (distance) C4'-P energy: -52.162
bonds (distance) P-C4' energy: -64.033
flat angles C4'-P-C4' energy: -62.157
flat angles P-C4'-P energy: -38.064
tors. eta vs tors. theta energy: -75.223
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 305
Temperature: 1.044444
Total energy: -1032.604098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.604098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.529041 (E_RNA)
where:
Base-Base interactions energy: -754.725
where: short stacking energy: -287.295
Base-Backbone interact. energy: -1.595
local terms energy: -277.208938
where:
bonds (distance) C4'-P energy: -47.999
bonds (distance) P-C4' energy: -50.507
flat angles C4'-P-C4' energy: -62.501
flat angles P-C4'-P energy: -37.166
tors. eta vs tors. theta energy: -79.037
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: 3
=====================================
Write number: 305
Temperature: 1.105556
Total energy: -985.839887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.839887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.094682 (E_RNA)
where:
Base-Base interactions energy: -705.675
where: short stacking energy: -279.067
Base-Backbone interact. energy: -2.156
local terms energy: -283.263445
where:
bonds (distance) C4'-P energy: -52.573
bonds (distance) P-C4' energy: -50.999
flat angles C4'-P-C4' energy: -59.623
flat angles P-C4'-P energy: -43.633
tors. eta vs tors. theta energy: -76.435
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: 7, replica: 6
=====================================
Write number: 305
Temperature: 1.166667
Total energy: -988.853989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.853989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.735358 (E_RNA)
where:
Base-Base interactions energy: -726.569
where: short stacking energy: -282.773
Base-Backbone interact. energy: 7.316
local terms energy: -274.482109
where:
bonds (distance) C4'-P energy: -42.898
bonds (distance) P-C4' energy: -53.526
flat angles C4'-P-C4' energy: -60.195
flat angles P-C4'-P energy: -38.728
tors. eta vs tors. theta energy: -79.135
Dist. restrs. and SS energy: 4.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 305
Temperature: 1.227778
Total energy: -936.227046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.227046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.288719 (E_RNA)
where:
Base-Base interactions energy: -685.740
where: short stacking energy: -261.071
Base-Backbone interact. energy: -0.070
local terms energy: -254.478808
where:
bonds (distance) C4'-P energy: -52.129
bonds (distance) P-C4' energy: -49.971
flat angles C4'-P-C4' energy: -55.899
flat angles P-C4'-P energy: -29.605
tors. eta vs tors. theta energy: -66.875
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: 9, replica: 7
=====================================
Write number: 305
Temperature: 1.288889
Total energy: -883.165489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.165489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.275832 (E_RNA)
where:
Base-Base interactions energy: -642.864
where: short stacking energy: -246.785
Base-Backbone interact. energy: -1.607
local terms energy: -242.804180
where:
bonds (distance) C4'-P energy: -44.731
bonds (distance) P-C4' energy: -45.478
flat angles C4'-P-C4' energy: -57.426
flat angles P-C4'-P energy: -33.324
tors. eta vs tors. theta energy: -61.845
Dist. restrs. and SS energy: 4.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -829.835526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.835526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.197225 (E_RNA)
where:
Base-Base interactions energy: -593.864
where: short stacking energy: -245.422
Base-Backbone interact. energy: 0.410
local terms energy: -245.743669
where:
bonds (distance) C4'-P energy: -49.080
bonds (distance) P-C4' energy: -47.268
flat angles C4'-P-C4' energy: -47.618
flat angles P-C4'-P energy: -38.064
tors. eta vs tors. theta energy: -63.714
Dist. restrs. and SS energy: 9.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 306
Temperature: 0.800000
Total energy: -1168.993828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.993828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.359116 (E_RNA)
where:
Base-Base interactions energy: -844.281
where: short stacking energy: -320.836
Base-Backbone interact. energy: -2.232
local terms energy: -322.846247
where:
bonds (distance) C4'-P energy: -66.135
bonds (distance) P-C4' energy: -56.162
flat angles C4'-P-C4' energy: -68.365
flat angles P-C4'-P energy: -51.706
tors. eta vs tors. theta energy: -80.477
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 306
Temperature: 0.861111
Total energy: -1127.763532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.763532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.294048 (E_RNA)
where:
Base-Base interactions energy: -807.568
where: short stacking energy: -306.231
Base-Backbone interact. energy: -1.766
local terms energy: -318.960445
where:
bonds (distance) C4'-P energy: -59.179
bonds (distance) P-C4' energy: -66.421
flat angles C4'-P-C4' energy: -65.233
flat angles P-C4'-P energy: -39.476
tors. eta vs tors. theta energy: -88.652
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: 1
=====================================
Write number: 306
Temperature: 0.922222
Total energy: -1083.434722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.434722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.882260 (E_RNA)
where:
Base-Base interactions energy: -769.215
where: short stacking energy: -301.364
Base-Backbone interact. energy: -0.835
local terms energy: -313.832812
where:
bonds (distance) C4'-P energy: -57.589
bonds (distance) P-C4' energy: -63.798
flat angles C4'-P-C4' energy: -64.727
flat angles P-C4'-P energy: -41.240
tors. eta vs tors. theta energy: -86.479
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: 2
=====================================
Write number: 306
Temperature: 0.983333
Total energy: -1035.906998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.906998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.640244 (E_RNA)
where:
Base-Base interactions energy: -740.328
where: short stacking energy: -291.752
Base-Backbone interact. energy: 0.972
local terms energy: -297.283456
where:
bonds (distance) C4'-P energy: -55.599
bonds (distance) P-C4' energy: -61.629
flat angles C4'-P-C4' energy: -56.410
flat angles P-C4'-P energy: -45.277
tors. eta vs tors. theta energy: -78.368
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 306
Temperature: 1.044444
Total energy: -1008.368948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.368948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.214939 (E_RNA)
where:
Base-Base interactions energy: -748.899
where: short stacking energy: -289.360
Base-Backbone interact. energy: -0.007
local terms energy: -264.309099
where:
bonds (distance) C4'-P energy: -46.414
bonds (distance) P-C4' energy: -47.956
flat angles C4'-P-C4' energy: -51.632
flat angles P-C4'-P energy: -43.482
tors. eta vs tors. theta energy: -74.826
Dist. restrs. and SS energy: 4.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 306
Temperature: 1.105556
Total energy: -1019.742068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.742068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.668254 (E_RNA)
where:
Base-Base interactions energy: -739.338
where: short stacking energy: -282.531
Base-Backbone interact. energy: -1.503
local terms energy: -279.827150
where:
bonds (distance) C4'-P energy: -58.419
bonds (distance) P-C4' energy: -46.167
flat angles C4'-P-C4' energy: -56.804
flat angles P-C4'-P energy: -43.410
tors. eta vs tors. theta energy: -75.027
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 306
Temperature: 1.166667
Total energy: -947.202452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.202452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.034126 (E_RNA)
where:
Base-Base interactions energy: -683.820
where: short stacking energy: -267.364
Base-Backbone interact. energy: -5.104
local terms energy: -262.109407
where:
bonds (distance) C4'-P energy: -49.609
bonds (distance) P-C4' energy: -47.869
flat angles C4'-P-C4' energy: -60.728
flat angles P-C4'-P energy: -38.536
tors. eta vs tors. theta energy: -65.367
Dist. restrs. and SS energy: 3.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 306
Temperature: 1.227778
Total energy: -945.415185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.415185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.998863 (E_RNA)
where:
Base-Base interactions energy: -687.421
where: short stacking energy: -269.718
Base-Backbone interact. energy: 1.726
local terms energy: -262.304376
where:
bonds (distance) C4'-P energy: -45.475
bonds (distance) P-C4' energy: -42.754
flat angles C4'-P-C4' energy: -70.117
flat angles P-C4'-P energy: -30.804
tors. eta vs tors. theta energy: -73.153
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 306
Temperature: 1.288889
Total energy: -891.138867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.138867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.652689 (E_RNA)
where:
Base-Base interactions energy: -654.644
where: short stacking energy: -257.170
Base-Backbone interact. energy: -0.599
local terms energy: -243.409401
where:
bonds (distance) C4'-P energy: -49.784
bonds (distance) P-C4' energy: -45.362
flat angles C4'-P-C4' energy: -56.508
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -68.129
Dist. restrs. and SS energy: 7.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -811.039248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.039248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.481133 (E_RNA)
where:
Base-Base interactions energy: -607.932
where: short stacking energy: -233.460
Base-Backbone interact. energy: -0.407
local terms energy: -212.142112
where:
bonds (distance) C4'-P energy: -37.514
bonds (distance) P-C4' energy: -34.970
flat angles C4'-P-C4' energy: -46.418
flat angles P-C4'-P energy: -33.176
tors. eta vs tors. theta energy: -60.064
Dist. restrs. and SS energy: 9.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 307
Temperature: 0.800000
Total energy: -1162.080072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.080072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.487247 (E_RNA)
where:
Base-Base interactions energy: -826.107
where: short stacking energy: -317.020
Base-Backbone interact. energy: -5.403
local terms energy: -330.976602
where:
bonds (distance) C4'-P energy: -65.792
bonds (distance) P-C4' energy: -62.613
flat angles C4'-P-C4' energy: -70.412
flat angles P-C4'-P energy: -48.967
tors. eta vs tors. theta energy: -83.193
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 307
Temperature: 0.861111
Total energy: -1110.271616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.271616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.041961 (E_RNA)
where:
Base-Base interactions energy: -778.478
where: short stacking energy: -297.298
Base-Backbone interact. energy: -1.748
local terms energy: -330.815609
where:
bonds (distance) C4'-P energy: -65.620
bonds (distance) P-C4' energy: -62.852
flat angles C4'-P-C4' energy: -70.264
flat angles P-C4'-P energy: -37.569
tors. eta vs tors. theta energy: -94.511
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 307
Temperature: 0.922222
Total energy: -1109.587917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.587917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.983540 (E_RNA)
where:
Base-Base interactions energy: -802.906
where: short stacking energy: -294.209
Base-Backbone interact. energy: -0.914
local terms energy: -306.163520
where:
bonds (distance) C4'-P energy: -48.718
bonds (distance) P-C4' energy: -61.483
flat angles C4'-P-C4' energy: -63.334
flat angles P-C4'-P energy: -43.385
tors. eta vs tors. theta energy: -89.244
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 307
Temperature: 0.983333
Total energy: -1049.744429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.744429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.163399 (E_RNA)
where:
Base-Base interactions energy: -742.837
where: short stacking energy: -297.327
Base-Backbone interact. energy: -2.020
local terms energy: -307.306066
where:
bonds (distance) C4'-P energy: -57.740
bonds (distance) P-C4' energy: -58.708
flat angles C4'-P-C4' energy: -68.675
flat angles P-C4'-P energy: -38.952
tors. eta vs tors. theta energy: -83.231
Dist. restrs. and SS energy: 2.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 307
Temperature: 1.044444
Total energy: -1014.944747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.944747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.591060 (E_RNA)
where:
Base-Base interactions energy: -724.268
where: short stacking energy: -271.132
Base-Backbone interact. energy: -0.802
local terms energy: -290.520990
where:
bonds (distance) C4'-P energy: -50.072
bonds (distance) P-C4' energy: -57.766
flat angles C4'-P-C4' energy: -63.888
flat angles P-C4'-P energy: -43.243
tors. eta vs tors. theta energy: -75.552
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: 9
=====================================
Write number: 307
Temperature: 1.105556
Total energy: -1022.772967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.772967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.031663 (E_RNA)
where:
Base-Base interactions energy: -737.781
where: short stacking energy: -282.363
Base-Backbone interact. energy: -1.571
local terms energy: -283.679929
where:
bonds (distance) C4'-P energy: -60.475
bonds (distance) P-C4' energy: -51.175
flat angles C4'-P-C4' energy: -58.859
flat angles P-C4'-P energy: -40.814
tors. eta vs tors. theta energy: -72.357
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 307
Temperature: 1.166667
Total energy: -942.901590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.901590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.860838 (E_RNA)
where:
Base-Base interactions energy: -692.727
where: short stacking energy: -263.825
Base-Backbone interact. energy: -2.858
local terms energy: -249.275711
where:
bonds (distance) C4'-P energy: -47.826
bonds (distance) P-C4' energy: -45.030
flat angles C4'-P-C4' energy: -60.070
flat angles P-C4'-P energy: -32.945
tors. eta vs tors. theta energy: -63.405
Dist. restrs. and SS energy: 1.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 307
Temperature: 1.227778
Total energy: -936.839579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.839579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.483935 (E_RNA)
where:
Base-Base interactions energy: -677.445
where: short stacking energy: -247.253
Base-Backbone interact. energy: -1.148
local terms energy: -260.891378
where:
bonds (distance) C4'-P energy: -50.813
bonds (distance) P-C4' energy: -52.066
flat angles C4'-P-C4' energy: -60.368
flat angles P-C4'-P energy: -33.936
tors. eta vs tors. theta energy: -63.709
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: 7
=====================================
Write number: 307
Temperature: 1.288889
Total energy: -884.031065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.031065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.804879 (E_RNA)
where:
Base-Base interactions energy: -639.212
where: short stacking energy: -238.067
Base-Backbone interact. energy: -2.034
local terms energy: -247.559168
where:
bonds (distance) C4'-P energy: -43.718
bonds (distance) P-C4' energy: -54.172
flat angles C4'-P-C4' energy: -49.469
flat angles P-C4'-P energy: -32.922
tors. eta vs tors. theta energy: -67.279
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: 10, replica: 8
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -860.535811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.535811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.132472 (E_RNA)
where:
Base-Base interactions energy: -630.946
where: short stacking energy: -247.901
Base-Backbone interact. energy: 6.486
local terms energy: -241.672484
where:
bonds (distance) C4'-P energy: -44.476
bonds (distance) P-C4' energy: -43.961
flat angles C4'-P-C4' energy: -49.806
flat angles P-C4'-P energy: -37.597
tors. eta vs tors. theta energy: -65.833
Dist. restrs. and SS energy: 5.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 308
Temperature: 0.800000
Total energy: -1164.055284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.055284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.428882 (E_RNA)
where:
Base-Base interactions energy: -840.566
where: short stacking energy: -312.659
Base-Backbone interact. energy: 0.001
local terms energy: -323.864014
where:
bonds (distance) C4'-P energy: -65.748
bonds (distance) P-C4' energy: -59.174
flat angles C4'-P-C4' energy: -67.185
flat angles P-C4'-P energy: -43.746
tors. eta vs tors. theta energy: -88.011
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 308
Temperature: 0.861111
Total energy: -1117.752794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.752794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.283865 (E_RNA)
where:
Base-Base interactions energy: -808.784
where: short stacking energy: -309.462
Base-Backbone interact. energy: -0.712
local terms energy: -308.787411
where:
bonds (distance) C4'-P energy: -61.383
bonds (distance) P-C4' energy: -56.205
flat angles C4'-P-C4' energy: -68.753
flat angles P-C4'-P energy: -35.744
tors. eta vs tors. theta energy: -86.702
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: 5
=====================================
Write number: 308
Temperature: 0.922222
Total energy: -1105.249995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.249995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.563051 (E_RNA)
where:
Base-Base interactions energy: -785.827
where: short stacking energy: -304.663
Base-Backbone interact. energy: -0.638
local terms energy: -321.098241
where:
bonds (distance) C4'-P energy: -57.425
bonds (distance) P-C4' energy: -63.959
flat angles C4'-P-C4' energy: -70.026
flat angles P-C4'-P energy: -45.057
tors. eta vs tors. theta energy: -84.631
Dist. restrs. and SS energy: 2.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 308
Temperature: 0.983333
Total energy: -1034.746606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.746606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.713143 (E_RNA)
where:
Base-Base interactions energy: -730.069
where: short stacking energy: -287.887
Base-Backbone interact. energy: -2.426
local terms energy: -305.218209
where:
bonds (distance) C4'-P energy: -50.883
bonds (distance) P-C4' energy: -53.218
flat angles C4'-P-C4' energy: -71.062
flat angles P-C4'-P energy: -54.199
tors. eta vs tors. theta energy: -75.856
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: 5, replica: 9
=====================================
Write number: 308
Temperature: 1.044444
Total energy: -1039.433447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.433447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.712560 (E_RNA)
where:
Base-Base interactions energy: -743.548
where: short stacking energy: -281.971
Base-Backbone interact. energy: 0.828
local terms energy: -296.992258
where:
bonds (distance) C4'-P energy: -52.202
bonds (distance) P-C4' energy: -57.262
flat angles C4'-P-C4' energy: -64.791
flat angles P-C4'-P energy: -49.028
tors. eta vs tors. theta energy: -73.709
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: 6, replica: 2
=====================================
Write number: 308
Temperature: 1.105556
Total energy: -981.617982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.617982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.718802 (E_RNA)
where:
Base-Base interactions energy: -715.138
where: short stacking energy: -282.971
Base-Backbone interact. energy: -0.331
local terms energy: -267.249697
where:
bonds (distance) C4'-P energy: -40.118
bonds (distance) P-C4' energy: -52.235
flat angles C4'-P-C4' energy: -64.168
flat angles P-C4'-P energy: -37.753
tors. eta vs tors. theta energy: -72.976
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 308
Temperature: 1.166667
Total energy: -957.049843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.049843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.183481 (E_RNA)
where:
Base-Base interactions energy: -671.258
where: short stacking energy: -261.334
Base-Backbone interact. energy: 0.647
local terms energy: -287.572207
where:
bonds (distance) C4'-P energy: -52.069
bonds (distance) P-C4' energy: -55.409
flat angles C4'-P-C4' energy: -65.789
flat angles P-C4'-P energy: -39.972
tors. eta vs tors. theta energy: -74.332
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 308
Temperature: 1.227778
Total energy: -976.191367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.191367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.162042 (E_RNA)
where:
Base-Base interactions energy: -711.985
where: short stacking energy: -269.229
Base-Backbone interact. energy: -0.123
local terms energy: -265.053909
where:
bonds (distance) C4'-P energy: -44.991
bonds (distance) P-C4' energy: -48.622
flat angles C4'-P-C4' energy: -56.861
flat angles P-C4'-P energy: -38.594
tors. eta vs tors. theta energy: -75.985
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: 9, replica: 8
=====================================
Write number: 308
Temperature: 1.288889
Total energy: -892.697839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.697839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.907169 (E_RNA)
where:
Base-Base interactions energy: -640.395
where: short stacking energy: -246.459
Base-Backbone interact. energy: -0.885
local terms energy: -255.627359
where:
bonds (distance) C4'-P energy: -39.824
bonds (distance) P-C4' energy: -53.088
flat angles C4'-P-C4' energy: -60.334
flat angles P-C4'-P energy: -27.166
tors. eta vs tors. theta energy: -75.216
Dist. restrs. and SS energy: 4.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -873.943593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.943593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.969435 (E_RNA)
where:
Base-Base interactions energy: -633.256
where: short stacking energy: -236.693
Base-Backbone interact. energy: 4.440
local terms energy: -249.153528
where:
bonds (distance) C4'-P energy: -49.127
bonds (distance) P-C4' energy: -52.164
flat angles C4'-P-C4' energy: -48.823
flat angles P-C4'-P energy: -43.815
tors. eta vs tors. theta energy: -55.224
Dist. restrs. and SS energy: 4.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 309
Temperature: 0.800000
Total energy: -1167.490654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.490654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.750494 (E_RNA)
where:
Base-Base interactions energy: -849.488
where: short stacking energy: -320.053
Base-Backbone interact. energy: -2.341
local terms energy: -315.921244
where:
bonds (distance) C4'-P energy: -59.337
bonds (distance) P-C4' energy: -59.811
flat angles C4'-P-C4' energy: -72.792
flat angles P-C4'-P energy: -37.406
tors. eta vs tors. theta energy: -86.575
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 309
Temperature: 0.861111
Total energy: -1109.448462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.448462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.918634 (E_RNA)
where:
Base-Base interactions energy: -798.996
where: short stacking energy: -308.926
Base-Backbone interact. energy: 0.044
local terms energy: -310.966781
where:
bonds (distance) C4'-P energy: -57.902
bonds (distance) P-C4' energy: -58.783
flat angles C4'-P-C4' energy: -62.247
flat angles P-C4'-P energy: -42.848
tors. eta vs tors. theta energy: -89.187
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 309
Temperature: 0.922222
Total energy: -1122.220565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.220565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.919096 (E_RNA)
where:
Base-Base interactions energy: -799.971
where: short stacking energy: -295.474
Base-Backbone interact. energy: -0.434
local terms energy: -322.513788
where:
bonds (distance) C4'-P energy: -62.540
bonds (distance) P-C4' energy: -65.563
flat angles C4'-P-C4' energy: -68.315
flat angles P-C4'-P energy: -42.270
tors. eta vs tors. theta energy: -83.826
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: 9
=====================================
Write number: 309
Temperature: 0.983333
Total energy: -1064.794779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.794779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.174571 (E_RNA)
where:
Base-Base interactions energy: -776.793
where: short stacking energy: -295.445
Base-Backbone interact. energy: 0.855
local terms energy: -289.236750
where:
bonds (distance) C4'-P energy: -54.187
bonds (distance) P-C4' energy: -48.004
flat angles C4'-P-C4' energy: -59.676
flat angles P-C4'-P energy: -43.187
tors. eta vs tors. theta energy: -84.183
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 309
Temperature: 1.044444
Total energy: -1038.794056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.794056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.221017 (E_RNA)
where:
Base-Base interactions energy: -750.173
where: short stacking energy: -293.909
Base-Backbone interact. energy: -0.514
local terms energy: -295.533568
where:
bonds (distance) C4'-P energy: -53.502
bonds (distance) P-C4' energy: -53.256
flat angles C4'-P-C4' energy: -63.512
flat angles P-C4'-P energy: -44.853
tors. eta vs tors. theta energy: -80.411
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: 6, replica: 2
=====================================
Write number: 309
Temperature: 1.105556
Total energy: -1005.807018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.807018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.651474 (E_RNA)
where:
Base-Base interactions energy: -734.199
where: short stacking energy: -284.795
Base-Backbone interact. energy: 0.782
local terms energy: -273.234613
where:
bonds (distance) C4'-P energy: -48.582
bonds (distance) P-C4' energy: -54.198
flat angles C4'-P-C4' energy: -64.670
flat angles P-C4'-P energy: -31.189
tors. eta vs tors. theta energy: -74.597
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 309
Temperature: 1.166667
Total energy: -954.319722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.319722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.373833 (E_RNA)
where:
Base-Base interactions energy: -700.495
where: short stacking energy: -267.163
Base-Backbone interact. energy: 1.091
local terms energy: -263.969421
where:
bonds (distance) C4'-P energy: -54.489
bonds (distance) P-C4' energy: -45.970
flat angles C4'-P-C4' energy: -61.449
flat angles P-C4'-P energy: -37.200
tors. eta vs tors. theta energy: -64.862
Dist. restrs. and SS energy: 9.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 309
Temperature: 1.227778
Total energy: -951.458949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.458949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.156646 (E_RNA)
where:
Base-Base interactions energy: -680.601
where: short stacking energy: -262.321
Base-Backbone interact. energy: 2.558
local terms energy: -274.114006
where:
bonds (distance) C4'-P energy: -52.016
bonds (distance) P-C4' energy: -50.361
flat angles C4'-P-C4' energy: -59.314
flat angles P-C4'-P energy: -37.345
tors. eta vs tors. theta energy: -75.078
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: 8
=====================================
Write number: 309
Temperature: 1.288889
Total energy: -915.762248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.762248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.088540 (E_RNA)
where:
Base-Base interactions energy: -664.746
where: short stacking energy: -261.819
Base-Backbone interact. energy: 2.021
local terms energy: -260.363494
where:
bonds (distance) C4'-P energy: -55.731
bonds (distance) P-C4' energy: -36.325
flat angles C4'-P-C4' energy: -55.814
flat angles P-C4'-P energy: -36.864
tors. eta vs tors. theta energy: -75.629
Dist. restrs. and SS energy: 7.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -858.605830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.605830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.974006 (E_RNA)
where:
Base-Base interactions energy: -618.026
where: short stacking energy: -240.462
Base-Backbone interact. energy: -2.363
local terms energy: -242.585445
where:
bonds (distance) C4'-P energy: -40.187
bonds (distance) P-C4' energy: -54.798
flat angles C4'-P-C4' energy: -58.480
flat angles P-C4'-P energy: -26.369
tors. eta vs tors. theta energy: -62.751
Dist. restrs. and SS energy: 4.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 310
Temperature: 0.800000
Total energy: -1162.847674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.847674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.090587 (E_RNA)
where:
Base-Base interactions energy: -843.016
where: short stacking energy: -311.328
Base-Backbone interact. energy: -1.325
local terms energy: -318.749170
where:
bonds (distance) C4'-P energy: -59.336
bonds (distance) P-C4' energy: -66.553
flat angles C4'-P-C4' energy: -64.434
flat angles P-C4'-P energy: -43.484
tors. eta vs tors. theta energy: -84.942
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 310
Temperature: 0.861111
Total energy: -1112.289543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.289543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.127296 (E_RNA)
where:
Base-Base interactions energy: -811.034
where: short stacking energy: -312.526
Base-Backbone interact. energy: 0.099
local terms energy: -302.191691
where:
bonds (distance) C4'-P energy: -66.300
bonds (distance) P-C4' energy: -56.835
flat angles C4'-P-C4' energy: -62.433
flat angles P-C4'-P energy: -34.758
tors. eta vs tors. theta energy: -81.865
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: 3, replica: 5
=====================================
Write number: 310
Temperature: 0.922222
Total energy: -1100.493388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.493388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.854139 (E_RNA)
where:
Base-Base interactions energy: -784.233
where: short stacking energy: -295.840
Base-Backbone interact. energy: -1.158
local terms energy: -315.463026
where:
bonds (distance) C4'-P energy: -61.983
bonds (distance) P-C4' energy: -56.746
flat angles C4'-P-C4' energy: -65.006
flat angles P-C4'-P energy: -45.378
tors. eta vs tors. theta energy: -86.350
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 310
Temperature: 0.983333
Total energy: -1076.627657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.627657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.179117 (E_RNA)
where:
Base-Base interactions energy: -780.475
where: short stacking energy: -287.383
Base-Backbone interact. energy: -0.396
local terms energy: -296.307799
where:
bonds (distance) C4'-P energy: -51.558
bonds (distance) P-C4' energy: -58.194
flat angles C4'-P-C4' energy: -65.950
flat angles P-C4'-P energy: -41.673
tors. eta vs tors. theta energy: -78.932
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 310
Temperature: 1.044444
Total energy: -1023.326725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.326725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.285629 (E_RNA)
where:
Base-Base interactions energy: -724.093
where: short stacking energy: -271.807
Base-Backbone interact. energy: -0.167
local terms energy: -307.026009
where:
bonds (distance) C4'-P energy: -51.697
bonds (distance) P-C4' energy: -61.996
flat angles C4'-P-C4' energy: -61.925
flat angles P-C4'-P energy: -52.485
tors. eta vs tors. theta energy: -78.923
Dist. restrs. and SS energy: 7.959 (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: 2
=====================================
Write number: 310
Temperature: 1.105556
Total energy: -1005.540026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.540026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.900631 (E_RNA)
where:
Base-Base interactions energy: -725.744
where: short stacking energy: -274.267
Base-Backbone interact. energy: 0.795
local terms energy: -280.952014
where:
bonds (distance) C4'-P energy: -53.916
bonds (distance) P-C4' energy: -50.811
flat angles C4'-P-C4' energy: -63.295
flat angles P-C4'-P energy: -42.390
tors. eta vs tors. theta energy: -70.541
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 310
Temperature: 1.166667
Total energy: -951.757475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.757475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.747841 (E_RNA)
where:
Base-Base interactions energy: -688.820
where: short stacking energy: -254.726
Base-Backbone interact. energy: -0.434
local terms energy: -263.493178
where:
bonds (distance) C4'-P energy: -53.049
bonds (distance) P-C4' energy: -45.639
flat angles C4'-P-C4' energy: -55.009
flat angles P-C4'-P energy: -43.469
tors. eta vs tors. theta energy: -66.327
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 310
Temperature: 1.227778
Total energy: -950.434439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.434439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.446133 (E_RNA)
where:
Base-Base interactions energy: -678.296
where: short stacking energy: -259.167
Base-Backbone interact. energy: -1.059
local terms energy: -276.090878
where:
bonds (distance) C4'-P energy: -45.862
bonds (distance) P-C4' energy: -47.775
flat angles C4'-P-C4' energy: -58.176
flat angles P-C4'-P energy: -41.709
tors. eta vs tors. theta energy: -82.570
Dist. restrs. and SS energy: 5.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 310
Temperature: 1.288889
Total energy: -903.739985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.739985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.035321 (E_RNA)
where:
Base-Base interactions energy: -660.086
where: short stacking energy: -260.299
Base-Backbone interact. energy: -0.928
local terms energy: -248.021273
where:
bonds (distance) C4'-P energy: -47.309
bonds (distance) P-C4' energy: -41.112
flat angles C4'-P-C4' energy: -48.203
flat angles P-C4'-P energy: -34.660
tors. eta vs tors. theta energy: -76.737
Dist. restrs. and SS energy: 5.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -833.037187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.037187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.229909 (E_RNA)
where:
Base-Base interactions energy: -607.162
where: short stacking energy: -225.008
Base-Backbone interact. energy: -0.148
local terms energy: -233.919804
where:
bonds (distance) C4'-P energy: -40.214
bonds (distance) P-C4' energy: -57.672
flat angles C4'-P-C4' energy: -52.685
flat angles P-C4'-P energy: -29.575
tors. eta vs tors. theta energy: -53.774
Dist. restrs. and SS energy: 8.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 311
Temperature: 0.800000
Total energy: -1165.843509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.843509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.297850 (E_RNA)
where:
Base-Base interactions energy: -840.310
where: short stacking energy: -322.917
Base-Backbone interact. energy: -2.334
local terms energy: -323.653924
where:
bonds (distance) C4'-P energy: -62.102
bonds (distance) P-C4' energy: -68.492
flat angles C4'-P-C4' energy: -65.640
flat angles P-C4'-P energy: -51.290
tors. eta vs tors. theta energy: -76.130
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 311
Temperature: 0.861111
Total energy: -1119.987920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.987920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.209548 (E_RNA)
where:
Base-Base interactions energy: -795.864
where: short stacking energy: -306.883
Base-Backbone interact. energy: -0.176
local terms energy: -324.168882
where:
bonds (distance) C4'-P energy: -58.138
bonds (distance) P-C4' energy: -62.254
flat angles C4'-P-C4' energy: -64.062
flat angles P-C4'-P energy: -52.194
tors. eta vs tors. theta energy: -87.520
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 311
Temperature: 0.922222
Total energy: -1093.035363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.035363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.651412 (E_RNA)
where:
Base-Base interactions energy: -797.171
where: short stacking energy: -309.138
Base-Backbone interact. energy: -2.386
local terms energy: -294.095279
where:
bonds (distance) C4'-P energy: -56.794
bonds (distance) P-C4' energy: -58.224
flat angles C4'-P-C4' energy: -54.503
flat angles P-C4'-P energy: -40.551
tors. eta vs tors. theta energy: -84.024
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: 9
=====================================
Write number: 311
Temperature: 0.983333
Total energy: -1077.319849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.319849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.815709 (E_RNA)
where:
Base-Base interactions energy: -784.911
where: short stacking energy: -297.675
Base-Backbone interact. energy: 0.004
local terms energy: -292.908865
where:
bonds (distance) C4'-P energy: -62.950
bonds (distance) P-C4' energy: -45.182
flat angles C4'-P-C4' energy: -64.360
flat angles P-C4'-P energy: -36.169
tors. eta vs tors. theta energy: -84.247
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 311
Temperature: 1.044444
Total energy: -1017.644113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.644113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.339464 (E_RNA)
where:
Base-Base interactions energy: -735.761
where: short stacking energy: -281.926
Base-Backbone interact. energy: -2.102
local terms energy: -286.475914
where:
bonds (distance) C4'-P energy: -55.554
bonds (distance) P-C4' energy: -45.977
flat angles C4'-P-C4' energy: -60.492
flat angles P-C4'-P energy: -44.487
tors. eta vs tors. theta energy: -79.965
Dist. restrs. and SS energy: 6.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 311
Temperature: 1.105556
Total energy: -1012.231783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.231783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.992417 (E_RNA)
where:
Base-Base interactions energy: -762.097
where: short stacking energy: -298.643
Base-Backbone interact. energy: -1.378
local terms energy: -249.518187
where:
bonds (distance) C4'-P energy: -38.266
bonds (distance) P-C4' energy: -38.596
flat angles C4'-P-C4' energy: -57.738
flat angles P-C4'-P energy: -40.093
tors. eta vs tors. theta energy: -74.825
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 311
Temperature: 1.166667
Total energy: -953.216208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.216208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.605982 (E_RNA)
where:
Base-Base interactions energy: -693.792
where: short stacking energy: -261.881
Base-Backbone interact. energy: 3.703
local terms energy: -264.517693
where:
bonds (distance) C4'-P energy: -49.764
bonds (distance) P-C4' energy: -44.977
flat angles C4'-P-C4' energy: -61.083
flat angles P-C4'-P energy: -38.974
tors. eta vs tors. theta energy: -69.720
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 311
Temperature: 1.227778
Total energy: -923.818501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.818501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.228042 (E_RNA)
where:
Base-Base interactions energy: -665.767
where: short stacking energy: -253.748
Base-Backbone interact. energy: -2.421
local terms energy: -259.040084
where:
bonds (distance) C4'-P energy: -46.636
bonds (distance) P-C4' energy: -55.080
flat angles C4'-P-C4' energy: -59.674
flat angles P-C4'-P energy: -38.940
tors. eta vs tors. theta energy: -58.710
Dist. restrs. and SS energy: 3.410 (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: 6
=====================================
Write number: 311
Temperature: 1.288889
Total energy: -906.281153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.281153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.853551 (E_RNA)
where:
Base-Base interactions energy: -652.820
where: short stacking energy: -246.562
Base-Backbone interact. energy: -0.605
local terms energy: -256.428538
where:
bonds (distance) C4'-P energy: -44.475
bonds (distance) P-C4' energy: -45.846
flat angles C4'-P-C4' energy: -61.363
flat angles P-C4'-P energy: -35.308
tors. eta vs tors. theta energy: -69.436
Dist. restrs. and SS energy: 3.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -808.731453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.731453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.038348 (E_RNA)
where:
Base-Base interactions energy: -573.018
where: short stacking energy: -224.098
Base-Backbone interact. energy: 0.010
local terms energy: -246.030031
where:
bonds (distance) C4'-P energy: -49.051
bonds (distance) P-C4' energy: -46.700
flat angles C4'-P-C4' energy: -50.231
flat angles P-C4'-P energy: -41.748
tors. eta vs tors. theta energy: -58.299
Dist. restrs. and SS energy: 10.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 312
Temperature: 0.800000
Total energy: -1162.246709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.246709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.642272 (E_RNA)
where:
Base-Base interactions energy: -832.998
where: short stacking energy: -315.948
Base-Backbone interact. energy: -0.709
local terms energy: -328.935354
where:
bonds (distance) C4'-P energy: -62.515
bonds (distance) P-C4' energy: -63.783
flat angles C4'-P-C4' energy: -70.899
flat angles P-C4'-P energy: -47.727
tors. eta vs tors. theta energy: -84.012
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: 5
=====================================
Write number: 312
Temperature: 0.861111
Total energy: -1115.091899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.091899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.905837 (E_RNA)
where:
Base-Base interactions energy: -795.703
where: short stacking energy: -313.979
Base-Backbone interact. energy: -0.751
local terms energy: -319.452503
where:
bonds (distance) C4'-P energy: -61.991
bonds (distance) P-C4' energy: -61.373
flat angles C4'-P-C4' energy: -67.040
flat angles P-C4'-P energy: -45.464
tors. eta vs tors. theta energy: -83.584
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: 9
=====================================
Write number: 312
Temperature: 0.922222
Total energy: -1096.212545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.212545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.733696 (E_RNA)
where:
Base-Base interactions energy: -795.203
where: short stacking energy: -300.501
Base-Backbone interact. energy: 1.461
local terms energy: -302.991614
where:
bonds (distance) C4'-P energy: -59.044
bonds (distance) P-C4' energy: -53.170
flat angles C4'-P-C4' energy: -66.123
flat angles P-C4'-P energy: -40.930
tors. eta vs tors. theta energy: -83.725
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: 1
=====================================
Write number: 312
Temperature: 0.983333
Total energy: -1058.506475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.506475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.173076 (E_RNA)
where:
Base-Base interactions energy: -773.046
where: short stacking energy: -293.368
Base-Backbone interact. energy: -0.315
local terms energy: -285.812338
where:
bonds (distance) C4'-P energy: -50.196
bonds (distance) P-C4' energy: -60.384
flat angles C4'-P-C4' energy: -54.747
flat angles P-C4'-P energy: -37.441
tors. eta vs tors. theta energy: -83.045
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: 312
Temperature: 1.044444
Total energy: -1014.089978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.089978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.233708 (E_RNA)
where:
Base-Base interactions energy: -729.859
where: short stacking energy: -286.666
Base-Backbone interact. energy: -1.256
local terms energy: -286.119330
where:
bonds (distance) C4'-P energy: -43.213
bonds (distance) P-C4' energy: -55.874
flat angles C4'-P-C4' energy: -66.032
flat angles P-C4'-P energy: -42.623
tors. eta vs tors. theta energy: -78.378
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: 6, replica: 2
=====================================
Write number: 312
Temperature: 1.105556
Total energy: -1005.156285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.156285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.160480 (E_RNA)
where:
Base-Base interactions energy: -729.061
where: short stacking energy: -281.179
Base-Backbone interact. energy: -1.689
local terms energy: -275.410596
where:
bonds (distance) C4'-P energy: -47.105
bonds (distance) P-C4' energy: -46.330
flat angles C4'-P-C4' energy: -64.723
flat angles P-C4'-P energy: -34.266
tors. eta vs tors. theta energy: -82.986
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: 7, replica: 7
=====================================
Write number: 312
Temperature: 1.166667
Total energy: -966.578362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.578362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.507717 (E_RNA)
where:
Base-Base interactions energy: -696.127
where: short stacking energy: -257.447
Base-Backbone interact. energy: -1.631
local terms energy: -271.749250
where:
bonds (distance) C4'-P energy: -57.798
bonds (distance) P-C4' energy: -48.564
flat angles C4'-P-C4' energy: -55.321
flat angles P-C4'-P energy: -37.714
tors. eta vs tors. theta energy: -72.351
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: 8, replica: 10
=====================================
Write number: 312
Temperature: 1.227778
Total energy: -941.819652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.819652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.373763 (E_RNA)
where:
Base-Base interactions energy: -694.168
where: short stacking energy: -266.915
Base-Backbone interact. energy: 0.978
local terms energy: -250.183841
where:
bonds (distance) C4'-P energy: -51.182
bonds (distance) P-C4' energy: -44.562
flat angles C4'-P-C4' energy: -55.496
flat angles P-C4'-P energy: -30.358
tors. eta vs tors. theta energy: -68.587
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: 6
=====================================
Write number: 312
Temperature: 1.288889
Total energy: -916.133748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.133748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.638135 (E_RNA)
where:
Base-Base interactions energy: -660.757
where: short stacking energy: -255.892
Base-Backbone interact. energy: -2.289
local terms energy: -254.591627
where:
bonds (distance) C4'-P energy: -47.627
bonds (distance) P-C4' energy: -45.527
flat angles C4'-P-C4' energy: -58.003
flat angles P-C4'-P energy: -35.102
tors. eta vs tors. theta energy: -68.333
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -810.897081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.897081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.271965 (E_RNA)
where:
Base-Base interactions energy: -580.272
where: short stacking energy: -230.249
Base-Backbone interact. energy: -0.225
local terms energy: -248.774895
where:
bonds (distance) C4'-P energy: -39.178
bonds (distance) P-C4' energy: -50.936
flat angles C4'-P-C4' energy: -53.481
flat angles P-C4'-P energy: -42.458
tors. eta vs tors. theta energy: -62.721
Dist. restrs. and SS energy: 18.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 313
Temperature: 0.800000
Total energy: -1159.469630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.469630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.862212 (E_RNA)
where:
Base-Base interactions energy: -837.228
where: short stacking energy: -305.721
Base-Backbone interact. energy: -3.314
local terms energy: -319.320069
where:
bonds (distance) C4'-P energy: -60.778
bonds (distance) P-C4' energy: -61.804
flat angles C4'-P-C4' energy: -68.251
flat angles P-C4'-P energy: -45.283
tors. eta vs tors. theta energy: -83.205
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 313
Temperature: 0.861111
Total energy: -1120.294526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.294526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.829947 (E_RNA)
where:
Base-Base interactions energy: -814.683
where: short stacking energy: -305.849
Base-Backbone interact. energy: 3.171
local terms energy: -309.318033
where:
bonds (distance) C4'-P energy: -58.318
bonds (distance) P-C4' energy: -61.267
flat angles C4'-P-C4' energy: -66.846
flat angles P-C4'-P energy: -41.316
tors. eta vs tors. theta energy: -81.571
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 313
Temperature: 0.922222
Total energy: -1106.295090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.295090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.292338 (E_RNA)
where:
Base-Base interactions energy: -794.156
where: short stacking energy: -304.010
Base-Backbone interact. energy: -0.698
local terms energy: -312.437830
where:
bonds (distance) C4'-P energy: -58.671
bonds (distance) P-C4' energy: -61.903
flat angles C4'-P-C4' energy: -63.947
flat angles P-C4'-P energy: -44.598
tors. eta vs tors. theta energy: -83.318
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: 4, replica: 1
=====================================
Write number: 313
Temperature: 0.983333
Total energy: -1043.838107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.838107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.376548 (E_RNA)
where:
Base-Base interactions energy: -755.377
where: short stacking energy: -283.563
Base-Backbone interact. energy: 1.513
local terms energy: -290.511892
where:
bonds (distance) C4'-P energy: -56.527
bonds (distance) P-C4' energy: -52.956
flat angles C4'-P-C4' energy: -61.698
flat angles P-C4'-P energy: -39.480
tors. eta vs tors. theta energy: -79.850
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 313
Temperature: 1.044444
Total energy: -1012.011158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.011158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.637655 (E_RNA)
where:
Base-Base interactions energy: -735.657
where: short stacking energy: -280.760
Base-Backbone interact. energy: -2.543
local terms energy: -283.437543
where:
bonds (distance) C4'-P energy: -44.401
bonds (distance) P-C4' energy: -53.876
flat angles C4'-P-C4' energy: -59.240
flat angles P-C4'-P energy: -48.715
tors. eta vs tors. theta energy: -77.206
Dist. restrs. and SS energy: 9.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 313
Temperature: 1.105556
Total energy: -1027.315216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.315216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.089024 (E_RNA)
where:
Base-Base interactions energy: -742.362
where: short stacking energy: -292.337
Base-Backbone interact. energy: -2.930
local terms energy: -282.796960
where:
bonds (distance) C4'-P energy: -54.368
bonds (distance) P-C4' energy: -46.561
flat angles C4'-P-C4' energy: -60.716
flat angles P-C4'-P energy: -44.065
tors. eta vs tors. theta energy: -77.087
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: 7, replica: 7
=====================================
Write number: 313
Temperature: 1.166667
Total energy: -947.643967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.643967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.316343 (E_RNA)
where:
Base-Base interactions energy: -696.060
where: short stacking energy: -271.743
Base-Backbone interact. energy: -2.015
local terms energy: -254.241875
where:
bonds (distance) C4'-P energy: -48.145
bonds (distance) P-C4' energy: -30.897
flat angles C4'-P-C4' energy: -56.621
flat angles P-C4'-P energy: -41.254
tors. eta vs tors. theta energy: -77.325
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: 6
=====================================
Write number: 313
Temperature: 1.227778
Total energy: -956.371294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.371294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.600308 (E_RNA)
where:
Base-Base interactions energy: -703.941
where: short stacking energy: -277.845
Base-Backbone interact. energy: -0.790
local terms energy: -252.869279
where:
bonds (distance) C4'-P energy: -51.915
bonds (distance) P-C4' energy: -38.202
flat angles C4'-P-C4' energy: -60.901
flat angles P-C4'-P energy: -31.590
tors. eta vs tors. theta energy: -70.262
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: 10
=====================================
Write number: 313
Temperature: 1.288889
Total energy: -906.155316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.155316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.464653 (E_RNA)
where:
Base-Base interactions energy: -648.784
where: short stacking energy: -241.038
Base-Backbone interact. energy: -1.571
local terms energy: -257.109717
where:
bonds (distance) C4'-P energy: -54.655
bonds (distance) P-C4' energy: -47.259
flat angles C4'-P-C4' energy: -57.676
flat angles P-C4'-P energy: -37.627
tors. eta vs tors. theta energy: -59.892
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: 10, replica: 8
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -809.988175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.988175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.262360 (E_RNA)
where:
Base-Base interactions energy: -596.713
where: short stacking energy: -226.120
Base-Backbone interact. energy: 1.744
local terms energy: -226.293953
where:
bonds (distance) C4'-P energy: -45.117
bonds (distance) P-C4' energy: -44.831
flat angles C4'-P-C4' energy: -45.506
flat angles P-C4'-P energy: -31.988
tors. eta vs tors. theta energy: -58.852
Dist. restrs. and SS energy: 11.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 314
Temperature: 0.800000
Total energy: -1137.902193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.902193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.225884 (E_RNA)
where:
Base-Base interactions energy: -821.999
where: short stacking energy: -310.250
Base-Backbone interact. energy: -0.268
local terms energy: -315.958007
where:
bonds (distance) C4'-P energy: -65.095
bonds (distance) P-C4' energy: -64.330
flat angles C4'-P-C4' energy: -67.870
flat angles P-C4'-P energy: -35.029
tors. eta vs tors. theta energy: -83.634
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 314
Temperature: 0.861111
Total energy: -1138.353897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.353897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.715111 (E_RNA)
where:
Base-Base interactions energy: -818.270
where: short stacking energy: -307.654
Base-Backbone interact. energy: -2.858
local terms energy: -317.587434
where:
bonds (distance) C4'-P energy: -62.509
bonds (distance) P-C4' energy: -55.194
flat angles C4'-P-C4' energy: -69.259
flat angles P-C4'-P energy: -45.760
tors. eta vs tors. theta energy: -84.866
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 314
Temperature: 0.922222
Total energy: -1109.273259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.273259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.846090 (E_RNA)
where:
Base-Base interactions energy: -800.354
where: short stacking energy: -302.260
Base-Backbone interact. energy: 0.243
local terms energy: -309.734386
where:
bonds (distance) C4'-P energy: -51.876
bonds (distance) P-C4' energy: -58.193
flat angles C4'-P-C4' energy: -66.950
flat angles P-C4'-P energy: -46.201
tors. eta vs tors. theta energy: -86.515
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: 1
=====================================
Write number: 314
Temperature: 0.983333
Total energy: -1060.908154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.908154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.925766 (E_RNA)
where:
Base-Base interactions energy: -767.643
where: short stacking energy: -297.423
Base-Backbone interact. energy: 0.102
local terms energy: -294.384622
where:
bonds (distance) C4'-P energy: -47.649
bonds (distance) P-C4' energy: -57.658
flat angles C4'-P-C4' energy: -66.782
flat angles P-C4'-P energy: -42.054
tors. eta vs tors. theta energy: -80.242
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: 3
=====================================
Write number: 314
Temperature: 1.044444
Total energy: -1001.835593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.835593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.388831 (E_RNA)
where:
Base-Base interactions energy: -715.260
where: short stacking energy: -278.627
Base-Backbone interact. energy: -3.701
local terms energy: -285.427649
where:
bonds (distance) C4'-P energy: -41.982
bonds (distance) P-C4' energy: -66.286
flat angles C4'-P-C4' energy: -62.877
flat angles P-C4'-P energy: -39.848
tors. eta vs tors. theta energy: -74.435
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: 6, replica: 2
=====================================
Write number: 314
Temperature: 1.105556
Total energy: -1030.154682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.154682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.756476 (E_RNA)
where:
Base-Base interactions energy: -743.637
where: short stacking energy: -286.329
Base-Backbone interact. energy: 0.996
local terms energy: -288.116296
where:
bonds (distance) C4'-P energy: -43.098
bonds (distance) P-C4' energy: -60.983
flat angles C4'-P-C4' energy: -58.930
flat angles P-C4'-P energy: -37.573
tors. eta vs tors. theta energy: -87.533
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: 7, replica: 6
=====================================
Write number: 314
Temperature: 1.166667
Total energy: -978.752061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.752061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.612694 (E_RNA)
where:
Base-Base interactions energy: -717.748
where: short stacking energy: -288.275
Base-Backbone interact. energy: 1.340
local terms energy: -263.204506
where:
bonds (distance) C4'-P energy: -22.470
bonds (distance) P-C4' energy: -59.039
flat angles C4'-P-C4' energy: -60.942
flat angles P-C4'-P energy: -44.390
tors. eta vs tors. theta energy: -76.364
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: 8, replica: 7
=====================================
Write number: 314
Temperature: 1.227778
Total energy: -917.189655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.189655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.984596 (E_RNA)
where:
Base-Base interactions energy: -678.357
where: short stacking energy: -254.952
Base-Backbone interact. energy: -1.801
local terms energy: -240.827124
where:
bonds (distance) C4'-P energy: -38.412
bonds (distance) P-C4' energy: -47.519
flat angles C4'-P-C4' energy: -52.050
flat angles P-C4'-P energy: -32.467
tors. eta vs tors. theta energy: -70.380
Dist. restrs. and SS energy: 3.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 314
Temperature: 1.288889
Total energy: -910.301698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.301698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.383820 (E_RNA)
where:
Base-Base interactions energy: -674.109
where: short stacking energy: -258.168
Base-Backbone interact. energy: -1.247
local terms energy: -237.027975
where:
bonds (distance) C4'-P energy: -34.264
bonds (distance) P-C4' energy: -53.972
flat angles C4'-P-C4' energy: -54.714
flat angles P-C4'-P energy: -29.559
tors. eta vs tors. theta energy: -64.519
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: 314
Temperature: 1.350000
Total energy: -870.195389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.195389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.671123 (E_RNA)
where:
Base-Base interactions energy: -615.131
where: short stacking energy: -225.638
Base-Backbone interact. energy: 2.170
local terms energy: -260.710344
where:
bonds (distance) C4'-P energy: -53.519
bonds (distance) P-C4' energy: -53.832
flat angles C4'-P-C4' energy: -53.911
flat angles P-C4'-P energy: -31.817
tors. eta vs tors. theta energy: -67.632
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: 1, replica: 9
=====================================
Write number: 315
Temperature: 0.800000
Total energy: -1152.979260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.979260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.194675 (E_RNA)
where:
Base-Base interactions energy: -843.660
where: short stacking energy: -314.903
Base-Backbone interact. energy: -1.038
local terms energy: -308.497133
where:
bonds (distance) C4'-P energy: -54.134
bonds (distance) P-C4' energy: -60.723
flat angles C4'-P-C4' energy: -66.197
flat angles P-C4'-P energy: -45.246
tors. eta vs tors. theta energy: -82.198
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 315
Temperature: 0.861111
Total energy: -1137.941187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.941187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.151279 (E_RNA)
where:
Base-Base interactions energy: -821.239
where: short stacking energy: -309.719
Base-Backbone interact. energy: 3.057
local terms energy: -319.968874
where:
bonds (distance) C4'-P energy: -58.410
bonds (distance) P-C4' energy: -68.162
flat angles C4'-P-C4' energy: -65.295
flat angles P-C4'-P energy: -48.870
tors. eta vs tors. theta energy: -79.231
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 315
Temperature: 0.922222
Total energy: -1095.029982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.029982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.906586 (E_RNA)
where:
Base-Base interactions energy: -784.653
where: short stacking energy: -306.910
Base-Backbone interact. energy: -1.489
local terms energy: -309.764071
where:
bonds (distance) C4'-P energy: -54.860
bonds (distance) P-C4' energy: -57.502
flat angles C4'-P-C4' energy: -70.678
flat angles P-C4'-P energy: -39.451
tors. eta vs tors. theta energy: -87.274
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: 1
=====================================
Write number: 315
Temperature: 0.983333
Total energy: -1050.297771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.297771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.458952 (E_RNA)
where:
Base-Base interactions energy: -757.981
where: short stacking energy: -301.335
Base-Backbone interact. energy: -0.911
local terms energy: -292.567018
where:
bonds (distance) C4'-P energy: -54.211
bonds (distance) P-C4' energy: -60.904
flat angles C4'-P-C4' energy: -57.510
flat angles P-C4'-P energy: -35.755
tors. eta vs tors. theta energy: -84.187
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: 3
=====================================
Write number: 315
Temperature: 1.044444
Total energy: -1013.908497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.908497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.750267 (E_RNA)
where:
Base-Base interactions energy: -728.007
where: short stacking energy: -279.134
Base-Backbone interact. energy: -0.517
local terms energy: -287.226523
where:
bonds (distance) C4'-P energy: -49.184
bonds (distance) P-C4' energy: -47.722
flat angles C4'-P-C4' energy: -63.595
flat angles P-C4'-P energy: -47.109
tors. eta vs tors. theta energy: -79.617
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 315
Temperature: 1.105556
Total energy: -1020.538624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.538624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.381958 (E_RNA)
where:
Base-Base interactions energy: -726.262
where: short stacking energy: -284.762
Base-Backbone interact. energy: 0.173
local terms energy: -295.293068
where:
bonds (distance) C4'-P energy: -49.873
bonds (distance) P-C4' energy: -62.634
flat angles C4'-P-C4' energy: -67.141
flat angles P-C4'-P energy: -35.111
tors. eta vs tors. theta energy: -80.534
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 315
Temperature: 1.166667
Total energy: -956.007010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.007010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.783270 (E_RNA)
where:
Base-Base interactions energy: -706.338
where: short stacking energy: -254.357
Base-Backbone interact. energy: 0.463
local terms energy: -252.908818
where:
bonds (distance) C4'-P energy: -44.088
bonds (distance) P-C4' energy: -41.581
flat angles C4'-P-C4' energy: -56.232
flat angles P-C4'-P energy: -45.274
tors. eta vs tors. theta energy: -65.734
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: 8, replica: 10
=====================================
Write number: 315
Temperature: 1.227778
Total energy: -944.996220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.996220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.564717 (E_RNA)
where:
Base-Base interactions energy: -675.751
where: short stacking energy: -259.453
Base-Backbone interact. energy: -1.925
local terms energy: -269.889602
where:
bonds (distance) C4'-P energy: -51.345
bonds (distance) P-C4' energy: -50.909
flat angles C4'-P-C4' energy: -63.619
flat angles P-C4'-P energy: -36.506
tors. eta vs tors. theta energy: -67.510
Dist. restrs. and SS energy: 2.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 315
Temperature: 1.288889
Total energy: -880.673439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.673439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.709711 (E_RNA)
where:
Base-Base interactions energy: -637.342
where: short stacking energy: -242.282
Base-Backbone interact. energy: -1.444
local terms energy: -245.922918
where:
bonds (distance) C4'-P energy: -50.224
bonds (distance) P-C4' energy: -46.870
flat angles C4'-P-C4' energy: -53.675
flat angles P-C4'-P energy: -26.195
tors. eta vs tors. theta energy: -68.960
Dist. restrs. and SS energy: 4.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -855.893408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.893408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.003717 (E_RNA)
where:
Base-Base interactions energy: -608.789
where: short stacking energy: -226.983
Base-Backbone interact. energy: 4.181
local terms energy: -254.396251
where:
bonds (distance) C4'-P energy: -49.911
bonds (distance) P-C4' energy: -46.580
flat angles C4'-P-C4' energy: -55.122
flat angles P-C4'-P energy: -40.360
tors. eta vs tors. theta energy: -62.423
Dist. restrs. and SS energy: 3.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 316
Temperature: 0.800000
Total energy: -1152.898743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.898743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.296048 (E_RNA)
where:
Base-Base interactions energy: -837.887
where: short stacking energy: -313.768
Base-Backbone interact. energy: -0.700
local terms energy: -314.709148
where:
bonds (distance) C4'-P energy: -64.277
bonds (distance) P-C4' energy: -59.499
flat angles C4'-P-C4' energy: -67.231
flat angles P-C4'-P energy: -40.669
tors. eta vs tors. theta energy: -83.032
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 316
Temperature: 0.861111
Total energy: -1129.781599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.781599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.231254 (E_RNA)
where:
Base-Base interactions energy: -816.304
where: short stacking energy: -304.940
Base-Backbone interact. energy: -2.041
local terms energy: -311.886333
where:
bonds (distance) C4'-P energy: -55.347
bonds (distance) P-C4' energy: -49.035
flat angles C4'-P-C4' energy: -71.204
flat angles P-C4'-P energy: -52.449
tors. eta vs tors. theta energy: -83.852
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 316
Temperature: 0.922222
Total energy: -1104.962118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.962118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.668991 (E_RNA)
where:
Base-Base interactions energy: -788.004
where: short stacking energy: -302.750
Base-Backbone interact. energy: -1.290
local terms energy: -316.375284
where:
bonds (distance) C4'-P energy: -60.758
bonds (distance) P-C4' energy: -65.101
flat angles C4'-P-C4' energy: -61.365
flat angles P-C4'-P energy: -41.695
tors. eta vs tors. theta energy: -87.458
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: 1
=====================================
Write number: 316
Temperature: 0.983333
Total energy: -1047.701910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.701910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.420348 (E_RNA)
where:
Base-Base interactions energy: -751.348
where: short stacking energy: -293.505
Base-Backbone interact. energy: 0.350
local terms energy: -297.422757
where:
bonds (distance) C4'-P energy: -62.821
bonds (distance) P-C4' energy: -55.175
flat angles C4'-P-C4' energy: -57.715
flat angles P-C4'-P energy: -39.579
tors. eta vs tors. theta energy: -82.132
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 316
Temperature: 1.044444
Total energy: -1015.573683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.573683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.404102 (E_RNA)
where:
Base-Base interactions energy: -737.681
where: short stacking energy: -288.553
Base-Backbone interact. energy: -2.372
local terms energy: -278.350492
where:
bonds (distance) C4'-P energy: -41.267
bonds (distance) P-C4' energy: -55.001
flat angles C4'-P-C4' energy: -63.463
flat angles P-C4'-P energy: -37.115
tors. eta vs tors. theta energy: -81.505
Dist. restrs. and SS energy: 2.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 316
Temperature: 1.105556
Total energy: -994.173203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.173203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.985962 (E_RNA)
where:
Base-Base interactions energy: -724.725
where: short stacking energy: -275.595
Base-Backbone interact. energy: 4.233
local terms energy: -274.494395
where:
bonds (distance) C4'-P energy: -52.272
bonds (distance) P-C4' energy: -49.489
flat angles C4'-P-C4' energy: -66.810
flat angles P-C4'-P energy: -34.140
tors. eta vs tors. theta energy: -71.782
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: 7, replica: 10
=====================================
Write number: 316
Temperature: 1.166667
Total energy: -961.461895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.461895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.029626 (E_RNA)
where:
Base-Base interactions energy: -701.395
where: short stacking energy: -261.027
Base-Backbone interact. energy: 1.889
local terms energy: -263.523554
where:
bonds (distance) C4'-P energy: -52.104
bonds (distance) P-C4' energy: -52.159
flat angles C4'-P-C4' energy: -53.943
flat angles P-C4'-P energy: -31.761
tors. eta vs tors. theta energy: -73.556
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 316
Temperature: 1.227778
Total energy: -950.049493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.049493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.748711 (E_RNA)
where:
Base-Base interactions energy: -711.983
where: short stacking energy: -278.942
Base-Backbone interact. energy: -0.597
local terms energy: -240.168828
where:
bonds (distance) C4'-P energy: -41.854
bonds (distance) P-C4' energy: -43.654
flat angles C4'-P-C4' energy: -54.028
flat angles P-C4'-P energy: -29.745
tors. eta vs tors. theta energy: -70.888
Dist. restrs. and SS energy: 2.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 316
Temperature: 1.288889
Total energy: -906.633288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.633288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.196913 (E_RNA)
where:
Base-Base interactions energy: -650.536
where: short stacking energy: -241.189
Base-Backbone interact. energy: -1.730
local terms energy: -254.931128
where:
bonds (distance) C4'-P energy: -48.945
bonds (distance) P-C4' energy: -41.009
flat angles C4'-P-C4' energy: -58.491
flat angles P-C4'-P energy: -35.642
tors. eta vs tors. theta energy: -70.844
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -802.051653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.051653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.841088 (E_RNA)
where:
Base-Base interactions energy: -585.145
where: short stacking energy: -221.844
Base-Backbone interact. energy: -1.580
local terms energy: -224.116480
where:
bonds (distance) C4'-P energy: -33.333
bonds (distance) P-C4' energy: -49.008
flat angles C4'-P-C4' energy: -54.399
flat angles P-C4'-P energy: -22.774
tors. eta vs tors. theta energy: -64.603
Dist. restrs. and SS energy: 8.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 317
Temperature: 0.800000
Total energy: -1142.621197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.621197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.333653 (E_RNA)
where:
Base-Base interactions energy: -813.897
where: short stacking energy: -308.651
Base-Backbone interact. energy: -2.726
local terms energy: -326.711336
where:
bonds (distance) C4'-P energy: -66.556
bonds (distance) P-C4' energy: -62.085
flat angles C4'-P-C4' energy: -68.414
flat angles P-C4'-P energy: -49.170
tors. eta vs tors. theta energy: -80.486
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 317
Temperature: 0.861111
Total energy: -1106.386283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.386283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.679119 (E_RNA)
where:
Base-Base interactions energy: -797.292
where: short stacking energy: -300.669
Base-Backbone interact. energy: -0.577
local terms energy: -308.810541
where:
bonds (distance) C4'-P energy: -50.719
bonds (distance) P-C4' energy: -61.298
flat angles C4'-P-C4' energy: -69.195
flat angles P-C4'-P energy: -48.936
tors. eta vs tors. theta energy: -78.662
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 317
Temperature: 0.922222
Total energy: -1094.994076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.994076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.924167 (E_RNA)
where:
Base-Base interactions energy: -775.712
where: short stacking energy: -299.827
Base-Backbone interact. energy: -0.450
local terms energy: -319.762019
where:
bonds (distance) C4'-P energy: -59.206
bonds (distance) P-C4' energy: -61.132
flat angles C4'-P-C4' energy: -66.578
flat angles P-C4'-P energy: -45.894
tors. eta vs tors. theta energy: -86.952
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: 4, replica: 1
=====================================
Write number: 317
Temperature: 0.983333
Total energy: -1049.321477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.321477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.126470 (E_RNA)
where:
Base-Base interactions energy: -768.777
where: short stacking energy: -290.319
Base-Backbone interact. energy: 1.158
local terms energy: -282.507752
where:
bonds (distance) C4'-P energy: -53.097
bonds (distance) P-C4' energy: -52.611
flat angles C4'-P-C4' energy: -51.558
flat angles P-C4'-P energy: -46.345
tors. eta vs tors. theta energy: -78.898
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: 3
=====================================
Write number: 317
Temperature: 1.044444
Total energy: -1030.794302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.794302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.704608 (E_RNA)
where:
Base-Base interactions energy: -748.556
where: short stacking energy: -288.690
Base-Backbone interact. energy: 3.372
local terms energy: -291.521190
where:
bonds (distance) C4'-P energy: -56.952
bonds (distance) P-C4' energy: -47.866
flat angles C4'-P-C4' energy: -65.644
flat angles P-C4'-P energy: -42.273
tors. eta vs tors. theta energy: -78.786
Dist. restrs. and SS energy: 5.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 317
Temperature: 1.105556
Total energy: -1010.173193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.173193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.644154 (E_RNA)
where:
Base-Base interactions energy: -719.508
where: short stacking energy: -275.963
Base-Backbone interact. energy: 0.027
local terms energy: -291.163814
where:
bonds (distance) C4'-P energy: -56.061
bonds (distance) P-C4' energy: -60.811
flat angles C4'-P-C4' energy: -56.049
flat angles P-C4'-P energy: -40.487
tors. eta vs tors. theta energy: -77.756
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 317
Temperature: 1.166667
Total energy: -916.481673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.481673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.135350 (E_RNA)
where:
Base-Base interactions energy: -671.094
where: short stacking energy: -269.700
Base-Backbone interact. energy: 3.318
local terms energy: -257.358756
where:
bonds (distance) C4'-P energy: -51.299
bonds (distance) P-C4' energy: -53.537
flat angles C4'-P-C4' energy: -51.918
flat angles P-C4'-P energy: -32.914
tors. eta vs tors. theta energy: -67.690
Dist. restrs. and SS energy: 8.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 317
Temperature: 1.227778
Total energy: -956.561187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.561187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.775035 (E_RNA)
where:
Base-Base interactions energy: -691.578
where: short stacking energy: -263.300
Base-Backbone interact. energy: -2.756
local terms energy: -263.441029
where:
bonds (distance) C4'-P energy: -50.764
bonds (distance) P-C4' energy: -48.731
flat angles C4'-P-C4' energy: -56.186
flat angles P-C4'-P energy: -38.773
tors. eta vs tors. theta energy: -68.987
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: 9, replica: 6
=====================================
Write number: 317
Temperature: 1.288889
Total energy: -888.411780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.411780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.959263 (E_RNA)
where:
Base-Base interactions energy: -649.908
where: short stacking energy: -256.656
Base-Backbone interact. energy: 1.466
local terms energy: -244.517486
where:
bonds (distance) C4'-P energy: -44.259
bonds (distance) P-C4' energy: -38.044
flat angles C4'-P-C4' energy: -61.999
flat angles P-C4'-P energy: -38.715
tors. eta vs tors. theta energy: -61.500
Dist. restrs. and SS energy: 4.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -816.970304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.970304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.315966 (E_RNA)
where:
Base-Base interactions energy: -599.925
where: short stacking energy: -235.080
Base-Backbone interact. energy: -1.290
local terms energy: -220.101416
where:
bonds (distance) C4'-P energy: -31.225
bonds (distance) P-C4' energy: -39.198
flat angles C4'-P-C4' energy: -48.976
flat angles P-C4'-P energy: -40.208
tors. eta vs tors. theta energy: -60.495
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: 9
=====================================
Write number: 318
Temperature: 0.800000
Total energy: -1148.478416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.478416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.938118 (E_RNA)
where:
Base-Base interactions energy: -830.518
where: short stacking energy: -318.075
Base-Backbone interact. energy: -1.617
local terms energy: -316.803297
where:
bonds (distance) C4'-P energy: -56.208
bonds (distance) P-C4' energy: -66.048
flat angles C4'-P-C4' energy: -71.352
flat angles P-C4'-P energy: -43.248
tors. eta vs tors. theta energy: -79.947
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: 4
=====================================
Write number: 318
Temperature: 0.861111
Total energy: -1134.571135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.571135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.269903 (E_RNA)
where:
Base-Base interactions energy: -819.443
where: short stacking energy: -304.699
Base-Backbone interact. energy: -2.553
local terms energy: -313.272975
where:
bonds (distance) C4'-P energy: -60.569
bonds (distance) P-C4' energy: -62.225
flat angles C4'-P-C4' energy: -63.877
flat angles P-C4'-P energy: -46.073
tors. eta vs tors. theta energy: -80.528
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 318
Temperature: 0.922222
Total energy: -1097.403971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.403971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.109107 (E_RNA)
where:
Base-Base interactions energy: -790.716
where: short stacking energy: -309.032
Base-Backbone interact. energy: 0.247
local terms energy: -307.640377
where:
bonds (distance) C4'-P energy: -56.799
bonds (distance) P-C4' energy: -51.266
flat angles C4'-P-C4' energy: -74.329
flat angles P-C4'-P energy: -40.769
tors. eta vs tors. theta energy: -84.478
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 318
Temperature: 0.983333
Total energy: -1051.428516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.428516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.942160 (E_RNA)
where:
Base-Base interactions energy: -766.302
where: short stacking energy: -286.465
Base-Backbone interact. energy: 4.870
local terms energy: -290.510135
where:
bonds (distance) C4'-P energy: -53.057
bonds (distance) P-C4' energy: -55.084
flat angles C4'-P-C4' energy: -63.754
flat angles P-C4'-P energy: -40.008
tors. eta vs tors. theta energy: -78.607
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 318
Temperature: 1.044444
Total energy: -1033.227766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.227766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.755349 (E_RNA)
where:
Base-Base interactions energy: -749.407
where: short stacking energy: -295.651
Base-Backbone interact. energy: -0.632
local terms energy: -283.716952
where:
bonds (distance) C4'-P energy: -54.528
bonds (distance) P-C4' energy: -53.170
flat angles C4'-P-C4' energy: -53.550
flat angles P-C4'-P energy: -44.687
tors. eta vs tors. theta energy: -77.783
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: 6, replica: 3
=====================================
Write number: 318
Temperature: 1.105556
Total energy: -988.168025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.168025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.367700 (E_RNA)
where:
Base-Base interactions energy: -717.873
where: short stacking energy: -284.945
Base-Backbone interact. energy: -0.529
local terms energy: -272.965577
where:
bonds (distance) C4'-P energy: -45.755
bonds (distance) P-C4' energy: -50.992
flat angles C4'-P-C4' energy: -62.780
flat angles P-C4'-P energy: -39.525
tors. eta vs tors. theta energy: -73.914
Dist. restrs. and SS energy: 3.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 318
Temperature: 1.166667
Total energy: -962.115027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.115027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.280726 (E_RNA)
where:
Base-Base interactions energy: -691.591
where: short stacking energy: -267.039
Base-Backbone interact. energy: -1.699
local terms energy: -269.990635
where:
bonds (distance) C4'-P energy: -50.736
bonds (distance) P-C4' energy: -50.969
flat angles C4'-P-C4' energy: -60.312
flat angles P-C4'-P energy: -36.261
tors. eta vs tors. theta energy: -71.712
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: 8, replica: 10
=====================================
Write number: 318
Temperature: 1.227778
Total energy: -915.279916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.279916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.872373 (E_RNA)
where:
Base-Base interactions energy: -657.680
where: short stacking energy: -249.086
Base-Backbone interact. energy: 0.432
local terms energy: -260.624319
where:
bonds (distance) C4'-P energy: -48.725
bonds (distance) P-C4' energy: -53.342
flat angles C4'-P-C4' energy: -56.664
flat angles P-C4'-P energy: -35.644
tors. eta vs tors. theta energy: -66.250
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: 6
=====================================
Write number: 318
Temperature: 1.288889
Total energy: -912.686807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.686807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.147261 (E_RNA)
where:
Base-Base interactions energy: -658.229
where: short stacking energy: -238.443
Base-Backbone interact. energy: -1.914
local terms energy: -255.004400
where:
bonds (distance) C4'-P energy: -46.744
bonds (distance) P-C4' energy: -47.637
flat angles C4'-P-C4' energy: -50.043
flat angles P-C4'-P energy: -39.273
tors. eta vs tors. theta energy: -71.307
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -849.793276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.793276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.087714 (E_RNA)
where:
Base-Base interactions energy: -624.054
where: short stacking energy: -237.441
Base-Backbone interact. energy: -1.206
local terms energy: -227.827554
where:
bonds (distance) C4'-P energy: -42.662
bonds (distance) P-C4' energy: -40.601
flat angles C4'-P-C4' energy: -48.798
flat angles P-C4'-P energy: -33.759
tors. eta vs tors. theta energy: -62.008
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: 1, replica: 9
=====================================
Write number: 319
Temperature: 0.800000
Total energy: -1152.454886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.454886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.788319 (E_RNA)
where:
Base-Base interactions energy: -831.698
where: short stacking energy: -320.801
Base-Backbone interact. energy: -2.961
local terms energy: -318.129187
where:
bonds (distance) C4'-P energy: -55.681
bonds (distance) P-C4' energy: -68.874
flat angles C4'-P-C4' energy: -65.564
flat angles P-C4'-P energy: -49.734
tors. eta vs tors. theta energy: -78.275
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 319
Temperature: 0.861111
Total energy: -1127.309900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.309900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.638969 (E_RNA)
where:
Base-Base interactions energy: -828.308
where: short stacking energy: -316.680
Base-Backbone interact. energy: -1.578
local terms energy: -297.753901
where:
bonds (distance) C4'-P energy: -52.945
bonds (distance) P-C4' energy: -56.974
flat angles C4'-P-C4' energy: -64.465
flat angles P-C4'-P energy: -39.338
tors. eta vs tors. theta energy: -84.032
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 319
Temperature: 0.922222
Total energy: -1117.191677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.191677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.470874 (E_RNA)
where:
Base-Base interactions energy: -804.646
where: short stacking energy: -304.563
Base-Backbone interact. energy: -0.676
local terms energy: -312.149118
where:
bonds (distance) C4'-P energy: -61.377
bonds (distance) P-C4' energy: -55.362
flat angles C4'-P-C4' energy: -68.873
flat angles P-C4'-P energy: -43.456
tors. eta vs tors. theta energy: -83.082
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 319
Temperature: 0.983333
Total energy: -1056.590055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.590055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.185510 (E_RNA)
where:
Base-Base interactions energy: -758.126
where: short stacking energy: -293.705
Base-Backbone interact. energy: -0.213
local terms energy: -298.846874
where:
bonds (distance) C4'-P energy: -62.068
bonds (distance) P-C4' energy: -50.931
flat angles C4'-P-C4' energy: -59.999
flat angles P-C4'-P energy: -41.930
tors. eta vs tors. theta energy: -83.918
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: 1
=====================================
Write number: 319
Temperature: 1.044444
Total energy: -1030.158662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.158662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.154955 (E_RNA)
where:
Base-Base interactions energy: -756.782
where: short stacking energy: -283.726
Base-Backbone interact. energy: -1.128
local terms energy: -273.244912
where:
bonds (distance) C4'-P energy: -42.424
bonds (distance) P-C4' energy: -60.446
flat angles C4'-P-C4' energy: -58.059
flat angles P-C4'-P energy: -33.024
tors. eta vs tors. theta energy: -79.291
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 319
Temperature: 1.105556
Total energy: -984.136399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.136399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.865284 (E_RNA)
where:
Base-Base interactions energy: -715.216
where: short stacking energy: -264.845
Base-Backbone interact. energy: -2.590
local terms energy: -270.059138
where:
bonds (distance) C4'-P energy: -48.509
bonds (distance) P-C4' energy: -58.008
flat angles C4'-P-C4' energy: -50.857
flat angles P-C4'-P energy: -36.620
tors. eta vs tors. theta energy: -76.065
Dist. restrs. and SS energy: 3.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 319
Temperature: 1.166667
Total energy: -944.153359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.153359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.041166 (E_RNA)
where:
Base-Base interactions energy: -682.247
where: short stacking energy: -258.472
Base-Backbone interact. energy: 0.295
local terms energy: -266.088483
where:
bonds (distance) C4'-P energy: -54.698
bonds (distance) P-C4' energy: -47.474
flat angles C4'-P-C4' energy: -54.577
flat angles P-C4'-P energy: -32.304
tors. eta vs tors. theta energy: -77.035
Dist. restrs. and SS energy: 3.888 (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: 6
=====================================
Write number: 319
Temperature: 1.227778
Total energy: -933.304953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.304953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.004000 (E_RNA)
where:
Base-Base interactions energy: -672.070
where: short stacking energy: -263.732
Base-Backbone interact. energy: -1.463
local terms energy: -266.471426
where:
bonds (distance) C4'-P energy: -45.992
bonds (distance) P-C4' energy: -52.889
flat angles C4'-P-C4' energy: -57.324
flat angles P-C4'-P energy: -37.728
tors. eta vs tors. theta energy: -72.538
Dist. restrs. and SS energy: 6.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 319
Temperature: 1.288889
Total energy: -920.193976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.193976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.656677 (E_RNA)
where:
Base-Base interactions energy: -673.739
where: short stacking energy: -246.756
Base-Backbone interact. energy: 0.970
local terms energy: -247.888010
where:
bonds (distance) C4'-P energy: -51.365
bonds (distance) P-C4' energy: -42.769
flat angles C4'-P-C4' energy: -53.278
flat angles P-C4'-P energy: -37.251
tors. eta vs tors. theta energy: -63.224
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -840.318793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.318793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.075982 (E_RNA)
where:
Base-Base interactions energy: -603.262
where: short stacking energy: -228.439
Base-Backbone interact. energy: 0.164
local terms energy: -244.977889
where:
bonds (distance) C4'-P energy: -52.091
bonds (distance) P-C4' energy: -40.701
flat angles C4'-P-C4' energy: -52.945
flat angles P-C4'-P energy: -35.502
tors. eta vs tors. theta energy: -63.740
Dist. restrs. and SS energy: 7.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 320
Temperature: 0.800000
Total energy: -1151.258960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.258960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.862478 (E_RNA)
where:
Base-Base interactions energy: -835.851
where: short stacking energy: -312.679
Base-Backbone interact. energy: 0.881
local terms energy: -316.892624
where:
bonds (distance) C4'-P energy: -57.560
bonds (distance) P-C4' energy: -62.431
flat angles C4'-P-C4' energy: -64.592
flat angles P-C4'-P energy: -47.526
tors. eta vs tors. theta energy: -84.784
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 320
Temperature: 0.861111
Total energy: -1123.277441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.277441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.022340 (E_RNA)
where:
Base-Base interactions energy: -814.730
where: short stacking energy: -309.947
Base-Backbone interact. energy: -1.003
local terms energy: -308.288825
where:
bonds (distance) C4'-P energy: -59.338
bonds (distance) P-C4' energy: -54.328
flat angles C4'-P-C4' energy: -69.997
flat angles P-C4'-P energy: -40.278
tors. eta vs tors. theta energy: -84.349
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: 3, replica: 5
=====================================
Write number: 320
Temperature: 0.922222
Total energy: -1105.019779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.019779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.572869 (E_RNA)
where:
Base-Base interactions energy: -799.271
where: short stacking energy: -302.722
Base-Backbone interact. energy: 0.580
local terms energy: -306.882221
where:
bonds (distance) C4'-P energy: -57.652
bonds (distance) P-C4' energy: -61.536
flat angles C4'-P-C4' energy: -67.001
flat angles P-C4'-P energy: -36.208
tors. eta vs tors. theta energy: -84.485
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 320
Temperature: 0.983333
Total energy: -1046.746147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.746147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.346067 (E_RNA)
where:
Base-Base interactions energy: -748.803
where: short stacking energy: -289.864
Base-Backbone interact. energy: -1.930
local terms energy: -296.612328
where:
bonds (distance) C4'-P energy: -54.843
bonds (distance) P-C4' energy: -45.734
flat angles C4'-P-C4' energy: -66.411
flat angles P-C4'-P energy: -41.921
tors. eta vs tors. theta energy: -87.704
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: 1
=====================================
Write number: 320
Temperature: 1.044444
Total energy: -1033.299482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.299482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.993376 (E_RNA)
where:
Base-Base interactions energy: -748.761
where: short stacking energy: -284.107
Base-Backbone interact. energy: 1.534
local terms energy: -286.767033
where:
bonds (distance) C4'-P energy: -55.515
bonds (distance) P-C4' energy: -57.495
flat angles C4'-P-C4' energy: -46.454
flat angles P-C4'-P energy: -49.730
tors. eta vs tors. theta energy: -77.573
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 320
Temperature: 1.105556
Total energy: -1006.398261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.398261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.567278 (E_RNA)
where:
Base-Base interactions energy: -721.982
where: short stacking energy: -285.485
Base-Backbone interact. energy: -3.682
local terms energy: -281.903366
where:
bonds (distance) C4'-P energy: -47.090
bonds (distance) P-C4' energy: -51.224
flat angles C4'-P-C4' energy: -64.453
flat angles P-C4'-P energy: -41.692
tors. eta vs tors. theta energy: -77.445
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 320
Temperature: 1.166667
Total energy: -977.602920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.602920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.568744 (E_RNA)
where:
Base-Base interactions energy: -700.443
where: short stacking energy: -277.705
Base-Backbone interact. energy: -1.883
local terms energy: -276.242427
where:
bonds (distance) C4'-P energy: -49.889
bonds (distance) P-C4' energy: -55.039
flat angles C4'-P-C4' energy: -54.908
flat angles P-C4'-P energy: -42.057
tors. eta vs tors. theta energy: -74.350
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 320
Temperature: 1.227778
Total energy: -925.828829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.828829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.176678 (E_RNA)
where:
Base-Base interactions energy: -664.528
where: short stacking energy: -250.023
Base-Backbone interact. energy: -1.041
local terms energy: -263.607255
where:
bonds (distance) C4'-P energy: -48.165
bonds (distance) P-C4' energy: -49.333
flat angles C4'-P-C4' energy: -52.560
flat angles P-C4'-P energy: -42.264
tors. eta vs tors. theta energy: -71.286
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: 9, replica: 10
=====================================
Write number: 320
Temperature: 1.288889
Total energy: -901.873199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.873199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.434496 (E_RNA)
where:
Base-Base interactions energy: -657.695
where: short stacking energy: -239.801
Base-Backbone interact. energy: 6.453
local terms energy: -253.192945
where:
bonds (distance) C4'-P energy: -49.397
bonds (distance) P-C4' energy: -45.126
flat angles C4'-P-C4' energy: -51.650
flat angles P-C4'-P energy: -41.351
tors. eta vs tors. theta energy: -65.669
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -814.503155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.503155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.603598 (E_RNA)
where:
Base-Base interactions energy: -610.818
where: short stacking energy: -231.178
Base-Backbone interact. energy: 2.299
local terms energy: -221.084669
where:
bonds (distance) C4'-P energy: -52.032
bonds (distance) P-C4' energy: -30.115
flat angles C4'-P-C4' energy: -50.315
flat angles P-C4'-P energy: -23.612
tors. eta vs tors. theta energy: -65.011
Dist. restrs. and SS energy: 15.100 (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: 9
=====================================
Write number: 321
Temperature: 0.800000
Total energy: -1147.140506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.140506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.796709 (E_RNA)
where:
Base-Base interactions energy: -820.983
where: short stacking energy: -308.523
Base-Backbone interact. energy: -1.639
local terms energy: -325.175030
where:
bonds (distance) C4'-P energy: -58.668
bonds (distance) P-C4' energy: -63.597
flat angles C4'-P-C4' energy: -72.996
flat angles P-C4'-P energy: -46.235
tors. eta vs tors. theta energy: -83.679
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: 321
Temperature: 0.861111
Total energy: -1113.669453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.669453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.409923 (E_RNA)
where:
Base-Base interactions energy: -801.374
where: short stacking energy: -308.997
Base-Backbone interact. energy: -1.773
local terms energy: -311.262534
where:
bonds (distance) C4'-P energy: -63.308
bonds (distance) P-C4' energy: -59.014
flat angles C4'-P-C4' energy: -62.043
flat angles P-C4'-P energy: -46.341
tors. eta vs tors. theta energy: -80.556
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: 5
=====================================
Write number: 321
Temperature: 0.922222
Total energy: -1098.304389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.304389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.626573 (E_RNA)
where:
Base-Base interactions energy: -784.820
where: short stacking energy: -298.908
Base-Backbone interact. energy: -1.228
local terms energy: -312.578593
where:
bonds (distance) C4'-P energy: -49.464
bonds (distance) P-C4' energy: -66.091
flat angles C4'-P-C4' energy: -66.620
flat angles P-C4'-P energy: -47.959
tors. eta vs tors. theta energy: -82.446
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 321
Temperature: 0.983333
Total energy: -1066.116889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.116889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.765881 (E_RNA)
where:
Base-Base interactions energy: -774.475
where: short stacking energy: -294.122
Base-Backbone interact. energy: 4.031
local terms energy: -296.322035
where:
bonds (distance) C4'-P energy: -49.890
bonds (distance) P-C4' energy: -59.736
flat angles C4'-P-C4' energy: -64.983
flat angles P-C4'-P energy: -39.540
tors. eta vs tors. theta energy: -82.173
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 321
Temperature: 1.044444
Total energy: -1008.804539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.804539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.227681 (E_RNA)
where:
Base-Base interactions energy: -709.225
where: short stacking energy: -265.559
Base-Backbone interact. energy: -2.398
local terms energy: -298.604290
where:
bonds (distance) C4'-P energy: -55.633
bonds (distance) P-C4' energy: -59.200
flat angles C4'-P-C4' energy: -61.669
flat angles P-C4'-P energy: -45.214
tors. eta vs tors. theta energy: -76.889
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 321
Temperature: 1.105556
Total energy: -1010.732777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.732777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.933800 (E_RNA)
where:
Base-Base interactions energy: -727.299
where: short stacking energy: -266.173
Base-Backbone interact. energy: 5.138
local terms energy: -289.772732
where:
bonds (distance) C4'-P energy: -53.564
bonds (distance) P-C4' energy: -56.866
flat angles C4'-P-C4' energy: -59.918
flat angles P-C4'-P energy: -41.880
tors. eta vs tors. theta energy: -77.545
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: 6
=====================================
Write number: 321
Temperature: 1.166667
Total energy: -971.554443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.554443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.179104 (E_RNA)
where:
Base-Base interactions energy: -709.719
where: short stacking energy: -274.917
Base-Backbone interact. energy: 1.133
local terms energy: -263.592703
where:
bonds (distance) C4'-P energy: -44.955
bonds (distance) P-C4' energy: -39.727
flat angles C4'-P-C4' energy: -60.418
flat angles P-C4'-P energy: -43.992
tors. eta vs tors. theta energy: -74.500
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 321
Temperature: 1.227778
Total energy: -917.855724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.855724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.531463 (E_RNA)
where:
Base-Base interactions energy: -662.167
where: short stacking energy: -268.900
Base-Backbone interact. energy: -1.026
local terms energy: -258.339052
where:
bonds (distance) C4'-P energy: -50.147
bonds (distance) P-C4' energy: -44.231
flat angles C4'-P-C4' energy: -62.211
flat angles P-C4'-P energy: -32.823
tors. eta vs tors. theta energy: -68.926
Dist. restrs. and SS energy: 3.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 321
Temperature: 1.288889
Total energy: -917.618670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.618670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.540186 (E_RNA)
where:
Base-Base interactions energy: -680.657
where: short stacking energy: -259.039
Base-Backbone interact. energy: -0.984
local terms energy: -237.899281
where:
bonds (distance) C4'-P energy: -38.871
bonds (distance) P-C4' energy: -45.731
flat angles C4'-P-C4' energy: -53.304
flat angles P-C4'-P energy: -36.737
tors. eta vs tors. theta energy: -63.257
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: 8
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -843.933730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.933730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.210045 (E_RNA)
where:
Base-Base interactions energy: -607.526
where: short stacking energy: -238.767
Base-Backbone interact. energy: 2.634
local terms energy: -246.317920
where:
bonds (distance) C4'-P energy: -46.835
bonds (distance) P-C4' energy: -45.657
flat angles C4'-P-C4' energy: -55.175
flat angles P-C4'-P energy: -31.690
tors. eta vs tors. theta energy: -66.961
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: 1, replica: 9
=====================================
Write number: 322
Temperature: 0.800000
Total energy: -1152.232787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.232787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.516999 (E_RNA)
where:
Base-Base interactions energy: -838.818
where: short stacking energy: -314.611
Base-Backbone interact. energy: -2.591
local terms energy: -311.108069
where:
bonds (distance) C4'-P energy: -56.865
bonds (distance) P-C4' energy: -59.805
flat angles C4'-P-C4' energy: -63.136
flat angles P-C4'-P energy: -43.884
tors. eta vs tors. theta energy: -87.418
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 322
Temperature: 0.861111
Total energy: -1126.639188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.639188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.916593 (E_RNA)
where:
Base-Base interactions energy: -812.502
where: short stacking energy: -308.576
Base-Backbone interact. energy: -0.975
local terms energy: -313.439366
where:
bonds (distance) C4'-P energy: -59.179
bonds (distance) P-C4' energy: -61.798
flat angles C4'-P-C4' energy: -72.641
flat angles P-C4'-P energy: -37.979
tors. eta vs tors. theta energy: -81.842
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 322
Temperature: 0.922222
Total energy: -1071.946883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.946883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.527588 (E_RNA)
where:
Base-Base interactions energy: -792.444
where: short stacking energy: -294.368
Base-Backbone interact. energy: -0.495
local terms energy: -281.587924
where:
bonds (distance) C4'-P energy: -54.386
bonds (distance) P-C4' energy: -47.300
flat angles C4'-P-C4' energy: -67.303
flat angles P-C4'-P energy: -39.321
tors. eta vs tors. theta energy: -73.278
Dist. restrs. and SS energy: 2.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 322
Temperature: 0.983333
Total energy: -1078.947347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.947347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.433488 (E_RNA)
where:
Base-Base interactions energy: -779.887
where: short stacking energy: -296.261
Base-Backbone interact. energy: 0.361
local terms energy: -299.907889
where:
bonds (distance) C4'-P energy: -43.287
bonds (distance) P-C4' energy: -59.251
flat angles C4'-P-C4' energy: -69.048
flat angles P-C4'-P energy: -45.735
tors. eta vs tors. theta energy: -82.588
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: 5, replica: 3
=====================================
Write number: 322
Temperature: 1.044444
Total energy: -1042.521338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.521338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.831106 (E_RNA)
where:
Base-Base interactions energy: -771.878
where: short stacking energy: -287.040
Base-Backbone interact. energy: -1.761
local terms energy: -272.192307
where:
bonds (distance) C4'-P energy: -43.199
bonds (distance) P-C4' energy: -56.767
flat angles C4'-P-C4' energy: -54.117
flat angles P-C4'-P energy: -40.195
tors. eta vs tors. theta energy: -77.914
Dist. restrs. and SS energy: 3.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 322
Temperature: 1.105556
Total energy: -995.586088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.586088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.562036 (E_RNA)
where:
Base-Base interactions energy: -727.475
where: short stacking energy: -263.486
Base-Backbone interact. energy: 1.004
local terms energy: -270.091124
where:
bonds (distance) C4'-P energy: -50.859
bonds (distance) P-C4' energy: -64.486
flat angles C4'-P-C4' energy: -48.109
flat angles P-C4'-P energy: -38.888
tors. eta vs tors. theta energy: -67.750
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: 7, replica: 6
=====================================
Write number: 322
Temperature: 1.166667
Total energy: -997.497030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.497030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.959398 (E_RNA)
where:
Base-Base interactions energy: -716.810
where: short stacking energy: -275.312
Base-Backbone interact. energy: -1.495
local terms energy: -282.654251
where:
bonds (distance) C4'-P energy: -49.915
bonds (distance) P-C4' energy: -55.669
flat angles C4'-P-C4' energy: -63.666
flat angles P-C4'-P energy: -33.203
tors. eta vs tors. theta energy: -80.202
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: 8, replica: 7
=====================================
Write number: 322
Temperature: 1.227778
Total energy: -915.543628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.543628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.220219 (E_RNA)
where:
Base-Base interactions energy: -668.708
where: short stacking energy: -249.702
Base-Backbone interact. energy: -0.946
local terms energy: -247.565416
where:
bonds (distance) C4'-P energy: -48.057
bonds (distance) P-C4' energy: -48.623
flat angles C4'-P-C4' energy: -59.738
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -67.725
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: 9, replica: 8
=====================================
Write number: 322
Temperature: 1.288889
Total energy: -862.325343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.325343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.426903 (E_RNA)
where:
Base-Base interactions energy: -630.029
where: short stacking energy: -236.833
Base-Backbone interact. energy: 3.500
local terms energy: -239.897459
where:
bonds (distance) C4'-P energy: -53.426
bonds (distance) P-C4' energy: -43.874
flat angles C4'-P-C4' energy: -49.505
flat angles P-C4'-P energy: -27.770
tors. eta vs tors. theta energy: -65.323
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: 10, replica: 10
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -857.113100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.113100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.766502 (E_RNA)
where:
Base-Base interactions energy: -632.533
where: short stacking energy: -224.497
Base-Backbone interact. energy: -1.599
local terms energy: -228.634731
where:
bonds (distance) C4'-P energy: -44.990
bonds (distance) P-C4' energy: -40.882
flat angles C4'-P-C4' energy: -45.741
flat angles P-C4'-P energy: -33.715
tors. eta vs tors. theta energy: -63.307
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: 1, replica: 9
=====================================
Write number: 323
Temperature: 0.800000
Total energy: -1157.148206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.148206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.239288 (E_RNA)
where:
Base-Base interactions energy: -843.668
where: short stacking energy: -319.181
Base-Backbone interact. energy: -1.956
local terms energy: -312.614712
where:
bonds (distance) C4'-P energy: -63.364
bonds (distance) P-C4' energy: -59.204
flat angles C4'-P-C4' energy: -62.757
flat angles P-C4'-P energy: -40.362
tors. eta vs tors. theta energy: -86.928
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: 2, replica: 4
=====================================
Write number: 323
Temperature: 0.861111
Total energy: -1127.077414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.077414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.822113 (E_RNA)
where:
Base-Base interactions energy: -821.641
where: short stacking energy: -307.885
Base-Backbone interact. energy: -1.426
local terms energy: -304.754885
where:
bonds (distance) C4'-P energy: -60.309
bonds (distance) P-C4' energy: -64.428
flat angles C4'-P-C4' energy: -63.412
flat angles P-C4'-P energy: -35.608
tors. eta vs tors. theta energy: -80.998
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: 3, replica: 1
=====================================
Write number: 323
Temperature: 0.922222
Total energy: -1074.139583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.139583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.963187 (E_RNA)
where:
Base-Base interactions energy: -774.950
where: short stacking energy: -292.628
Base-Backbone interact. energy: 2.894
local terms energy: -302.907598
where:
bonds (distance) C4'-P energy: -56.036
bonds (distance) P-C4' energy: -57.101
flat angles C4'-P-C4' energy: -61.378
flat angles P-C4'-P energy: -46.487
tors. eta vs tors. theta energy: -81.905
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: 323
Temperature: 0.983333
Total energy: -1064.266405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.266405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.251368 (E_RNA)
where:
Base-Base interactions energy: -760.949
where: short stacking energy: -298.892
Base-Backbone interact. energy: -0.985
local terms energy: -306.317401
where:
bonds (distance) C4'-P energy: -62.707
bonds (distance) P-C4' energy: -60.697
flat angles C4'-P-C4' energy: -63.120
flat angles P-C4'-P energy: -42.170
tors. eta vs tors. theta energy: -77.624
Dist. restrs. and SS energy: 3.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 323
Temperature: 1.044444
Total energy: -1055.922031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.922031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.705242 (E_RNA)
where:
Base-Base interactions energy: -760.004
where: short stacking energy: -298.609
Base-Backbone interact. energy: 3.200
local terms energy: -299.900952
where:
bonds (distance) C4'-P energy: -52.304
bonds (distance) P-C4' energy: -54.133
flat angles C4'-P-C4' energy: -59.620
flat angles P-C4'-P energy: -49.433
tors. eta vs tors. theta energy: -84.410
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: 2
=====================================
Write number: 323
Temperature: 1.105556
Total energy: -1001.662902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.662902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.285849 (E_RNA)
where:
Base-Base interactions energy: -710.170
where: short stacking energy: -265.029
Base-Backbone interact. energy: -1.851
local terms energy: -291.265589
where:
bonds (distance) C4'-P energy: -56.816
bonds (distance) P-C4' energy: -57.658
flat angles C4'-P-C4' energy: -65.538
flat angles P-C4'-P energy: -46.178
tors. eta vs tors. theta energy: -65.076
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 323
Temperature: 1.166667
Total energy: -952.158068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.158068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.236181 (E_RNA)
where:
Base-Base interactions energy: -701.802
where: short stacking energy: -274.775
Base-Backbone interact. energy: 0.315
local terms energy: -252.749132
where:
bonds (distance) C4'-P energy: -33.321
bonds (distance) P-C4' energy: -49.853
flat angles C4'-P-C4' energy: -58.666
flat angles P-C4'-P energy: -37.063
tors. eta vs tors. theta energy: -73.846
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 323
Temperature: 1.227778
Total energy: -918.273046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.273046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.527977 (E_RNA)
where:
Base-Base interactions energy: -675.620
where: short stacking energy: -256.256
Base-Backbone interact. energy: -0.440
local terms energy: -244.468077
where:
bonds (distance) C4'-P energy: -36.010
bonds (distance) P-C4' energy: -54.305
flat angles C4'-P-C4' energy: -60.117
flat angles P-C4'-P energy: -24.639
tors. eta vs tors. theta energy: -69.397
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: 323
Temperature: 1.288889
Total energy: -875.092977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.092977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.029806 (E_RNA)
where:
Base-Base interactions energy: -628.065
where: short stacking energy: -239.258
Base-Backbone interact. energy: 0.168
local terms energy: -251.133182
where:
bonds (distance) C4'-P energy: -36.695
bonds (distance) P-C4' energy: -57.331
flat angles C4'-P-C4' energy: -54.296
flat angles P-C4'-P energy: -42.192
tors. eta vs tors. theta energy: -60.619
Dist. restrs. and SS energy: 3.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -837.429055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.429055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.722008 (E_RNA)
where:
Base-Base interactions energy: -607.146
where: short stacking energy: -217.730
Base-Backbone interact. energy: 0.140
local terms energy: -234.716683
where:
bonds (distance) C4'-P energy: -39.717
bonds (distance) P-C4' energy: -45.971
flat angles C4'-P-C4' energy: -46.784
flat angles P-C4'-P energy: -42.010
tors. eta vs tors. theta energy: -60.235
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: 1, replica: 9
=====================================
Write number: 324
Temperature: 0.800000
Total energy: -1161.239399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.239399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.015764 (E_RNA)
where:
Base-Base interactions energy: -837.014
where: short stacking energy: -313.922
Base-Backbone interact. energy: -0.666
local terms energy: -324.335768
where:
bonds (distance) C4'-P energy: -64.463
bonds (distance) P-C4' energy: -65.529
flat angles C4'-P-C4' energy: -66.379
flat angles P-C4'-P energy: -44.698
tors. eta vs tors. theta energy: -83.266
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: 2, replica: 4
=====================================
Write number: 324
Temperature: 0.861111
Total energy: -1125.185111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.185111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.065705 (E_RNA)
where:
Base-Base interactions energy: -805.175
where: short stacking energy: -302.474
Base-Backbone interact. energy: -0.561
local terms energy: -320.330643
where:
bonds (distance) C4'-P energy: -64.115
bonds (distance) P-C4' energy: -55.926
flat angles C4'-P-C4' energy: -66.837
flat angles P-C4'-P energy: -48.812
tors. eta vs tors. theta energy: -84.641
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 324
Temperature: 0.922222
Total energy: -1080.620659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.620659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.230240 (E_RNA)
where:
Base-Base interactions energy: -778.444
where: short stacking energy: -303.190
Base-Backbone interact. energy: -0.234
local terms energy: -302.552653
where:
bonds (distance) C4'-P energy: -61.103
bonds (distance) P-C4' energy: -60.591
flat angles C4'-P-C4' energy: -59.244
flat angles P-C4'-P energy: -39.513
tors. eta vs tors. theta energy: -82.100
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 324
Temperature: 0.983333
Total energy: -1038.648920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.648920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.151052 (E_RNA)
where:
Base-Base interactions energy: -749.423
where: short stacking energy: -280.393
Base-Backbone interact. energy: -2.983
local terms energy: -287.745356
where:
bonds (distance) C4'-P energy: -54.412
bonds (distance) P-C4' energy: -51.095
flat angles C4'-P-C4' energy: -57.322
flat angles P-C4'-P energy: -51.077
tors. eta vs tors. theta energy: -73.839
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: 5, replica: 2
=====================================
Write number: 324
Temperature: 1.044444
Total energy: -1018.973160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.973160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.609376 (E_RNA)
where:
Base-Base interactions energy: -737.018
where: short stacking energy: -272.165
Base-Backbone interact. energy: 1.121
local terms energy: -283.711536
where:
bonds (distance) C4'-P energy: -44.801
bonds (distance) P-C4' energy: -53.673
flat angles C4'-P-C4' energy: -65.998
flat angles P-C4'-P energy: -44.429
tors. eta vs tors. theta energy: -74.810
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 324
Temperature: 1.105556
Total energy: -1049.433737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.433737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.701849 (E_RNA)
where:
Base-Base interactions energy: -776.898
where: short stacking energy: -294.826
Base-Backbone interact. energy: -1.491
local terms energy: -272.313190
where:
bonds (distance) C4'-P energy: -46.797
bonds (distance) P-C4' energy: -46.146
flat angles C4'-P-C4' energy: -58.300
flat angles P-C4'-P energy: -30.321
tors. eta vs tors. theta energy: -90.749
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: 7, replica: 6
=====================================
Write number: 324
Temperature: 1.166667
Total energy: -974.160827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.160827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.566340 (E_RNA)
where:
Base-Base interactions energy: -710.822
where: short stacking energy: -270.360
Base-Backbone interact. energy: -0.865
local terms energy: -268.879262
where:
bonds (distance) C4'-P energy: -37.269
bonds (distance) P-C4' energy: -60.234
flat angles C4'-P-C4' energy: -63.688
flat angles P-C4'-P energy: -35.885
tors. eta vs tors. theta energy: -71.803
Dist. restrs. and SS energy: 6.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 324
Temperature: 1.227778
Total energy: -949.515767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.515767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.869745 (E_RNA)
where:
Base-Base interactions energy: -692.760
where: short stacking energy: -265.028
Base-Backbone interact. energy: 2.763
local terms energy: -262.872919
where:
bonds (distance) C4'-P energy: -51.652
bonds (distance) P-C4' energy: -52.952
flat angles C4'-P-C4' energy: -52.511
flat angles P-C4'-P energy: -30.370
tors. eta vs tors. theta energy: -75.388
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: 9, replica: 10
=====================================
Write number: 324
Temperature: 1.288889
Total energy: -875.388705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.388705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.142212 (E_RNA)
where:
Base-Base interactions energy: -642.674
where: short stacking energy: -241.884
Base-Backbone interact. energy: 0.291
local terms energy: -240.758979
where:
bonds (distance) C4'-P energy: -40.980
bonds (distance) P-C4' energy: -49.121
flat angles C4'-P-C4' energy: -50.385
flat angles P-C4'-P energy: -35.561
tors. eta vs tors. theta energy: -64.713
Dist. restrs. and SS energy: 7.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -839.546739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.546739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.143141 (E_RNA)
where:
Base-Base interactions energy: -590.136
where: short stacking energy: -229.379
Base-Backbone interact. energy: -0.612
local terms energy: -258.395421
where:
bonds (distance) C4'-P energy: -44.644
bonds (distance) P-C4' energy: -57.040
flat angles C4'-P-C4' energy: -52.692
flat angles P-C4'-P energy: -29.987
tors. eta vs tors. theta energy: -74.032
Dist. restrs. and SS energy: 9.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 325
Temperature: 0.800000
Total energy: -1154.167950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.167950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.603394 (E_RNA)
where:
Base-Base interactions energy: -829.942
where: short stacking energy: -311.328
Base-Backbone interact. energy: 0.364
local terms energy: -325.025700
where:
bonds (distance) C4'-P energy: -66.578
bonds (distance) P-C4' energy: -50.747
flat angles C4'-P-C4' energy: -72.705
flat angles P-C4'-P energy: -51.263
tors. eta vs tors. theta energy: -83.732
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 325
Temperature: 0.861111
Total energy: -1136.570173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.570173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.188860 (E_RNA)
where:
Base-Base interactions energy: -834.066
where: short stacking energy: -308.263
Base-Backbone interact. energy: -2.283
local terms energy: -300.839685
where:
bonds (distance) C4'-P energy: -53.215
bonds (distance) P-C4' energy: -54.882
flat angles C4'-P-C4' energy: -67.847
flat angles P-C4'-P energy: -43.300
tors. eta vs tors. theta energy: -81.596
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: 1
=====================================
Write number: 325
Temperature: 0.922222
Total energy: -1071.816503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.816503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.751155 (E_RNA)
where:
Base-Base interactions energy: -783.098
where: short stacking energy: -306.067
Base-Backbone interact. energy: -1.116
local terms energy: -288.537708
where:
bonds (distance) C4'-P energy: -58.246
bonds (distance) P-C4' energy: -50.673
flat angles C4'-P-C4' energy: -60.876
flat angles P-C4'-P energy: -39.722
tors. eta vs tors. theta energy: -79.022
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 325
Temperature: 0.983333
Total energy: -1050.915282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.915282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.642847 (E_RNA)
where:
Base-Base interactions energy: -743.883
where: short stacking energy: -288.980
Base-Backbone interact. energy: -1.666
local terms energy: -306.093970
where:
bonds (distance) C4'-P energy: -55.641
bonds (distance) P-C4' energy: -66.161
flat angles C4'-P-C4' energy: -64.976
flat angles P-C4'-P energy: -41.715
tors. eta vs tors. theta energy: -77.599
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: 2
=====================================
Write number: 325
Temperature: 1.044444
Total energy: -1025.054222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.054222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.216793 (E_RNA)
where:
Base-Base interactions energy: -742.190
where: short stacking energy: -280.595
Base-Backbone interact. energy: -1.186
local terms energy: -282.840373
where:
bonds (distance) C4'-P energy: -45.430
bonds (distance) P-C4' energy: -51.385
flat angles C4'-P-C4' energy: -69.026
flat angles P-C4'-P energy: -42.089
tors. eta vs tors. theta energy: -74.911
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: 6, replica: 5
=====================================
Write number: 325
Temperature: 1.105556
Total energy: -1035.790967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.790967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.361412 (E_RNA)
where:
Base-Base interactions energy: -753.172
where: short stacking energy: -270.566
Base-Backbone interact. energy: -0.426
local terms energy: -282.763960
where:
bonds (distance) C4'-P energy: -52.159
bonds (distance) P-C4' energy: -57.529
flat angles C4'-P-C4' energy: -55.789
flat angles P-C4'-P energy: -36.110
tors. eta vs tors. theta energy: -81.177
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: 7, replica: 6
=====================================
Write number: 325
Temperature: 1.166667
Total energy: -1011.644857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.644857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.432115 (E_RNA)
where:
Base-Base interactions energy: -713.423
where: short stacking energy: -280.904
Base-Backbone interact. energy: 2.123
local terms energy: -301.132024
where:
bonds (distance) C4'-P energy: -50.105
bonds (distance) P-C4' energy: -59.452
flat angles C4'-P-C4' energy: -62.311
flat angles P-C4'-P energy: -49.468
tors. eta vs tors. theta energy: -79.797
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 325
Temperature: 1.227778
Total energy: -916.514560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.514560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.368897 (E_RNA)
where:
Base-Base interactions energy: -668.509
where: short stacking energy: -256.514
Base-Backbone interact. energy: -0.457
local terms energy: -255.403526
where:
bonds (distance) C4'-P energy: -52.200
bonds (distance) P-C4' energy: -40.635
flat angles C4'-P-C4' energy: -54.317
flat angles P-C4'-P energy: -39.221
tors. eta vs tors. theta energy: -69.030
Dist. restrs. and SS energy: 7.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 325
Temperature: 1.288889
Total energy: -898.960188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.960188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.031828 (E_RNA)
where:
Base-Base interactions energy: -658.354
where: short stacking energy: -251.618
Base-Backbone interact. energy: 0.133
local terms energy: -246.811024
where:
bonds (distance) C4'-P energy: -48.252
bonds (distance) P-C4' energy: -41.646
flat angles C4'-P-C4' energy: -49.246
flat angles P-C4'-P energy: -40.375
tors. eta vs tors. theta energy: -67.292
Dist. restrs. and SS energy: 6.072 (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: 8
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -827.367775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.367775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.527223 (E_RNA)
where:
Base-Base interactions energy: -597.777
where: short stacking energy: -234.338
Base-Backbone interact. energy: 1.295
local terms energy: -242.044737
where:
bonds (distance) C4'-P energy: -32.293
bonds (distance) P-C4' energy: -51.796
flat angles C4'-P-C4' energy: -57.915
flat angles P-C4'-P energy: -33.499
tors. eta vs tors. theta energy: -66.542
Dist. restrs. and SS energy: 11.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 326
Temperature: 0.800000
Total energy: -1138.058860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.058860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.544975 (E_RNA)
where:
Base-Base interactions energy: -829.777
where: short stacking energy: -316.403
Base-Backbone interact. energy: -1.507
local terms energy: -307.260651
where:
bonds (distance) C4'-P energy: -62.783
bonds (distance) P-C4' energy: -65.538
flat angles C4'-P-C4' energy: -56.964
flat angles P-C4'-P energy: -41.999
tors. eta vs tors. theta energy: -79.977
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 326
Temperature: 0.861111
Total energy: -1160.713558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.713558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.239698 (E_RNA)
where:
Base-Base interactions energy: -843.013
where: short stacking energy: -308.188
Base-Backbone interact. energy: 6.850
local terms energy: -325.077304
where:
bonds (distance) C4'-P energy: -54.653
bonds (distance) P-C4' energy: -63.271
flat angles C4'-P-C4' energy: -70.051
flat angles P-C4'-P energy: -48.256
tors. eta vs tors. theta energy: -88.846
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 326
Temperature: 0.922222
Total energy: -1090.925054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.925054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.619764 (E_RNA)
where:
Base-Base interactions energy: -794.164
where: short stacking energy: -296.333
Base-Backbone interact. energy: -1.495
local terms energy: -295.960484
where:
bonds (distance) C4'-P energy: -49.322
bonds (distance) P-C4' energy: -69.405
flat angles C4'-P-C4' energy: -62.824
flat angles P-C4'-P energy: -39.457
tors. eta vs tors. theta energy: -74.952
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: 3
=====================================
Write number: 326
Temperature: 0.983333
Total energy: -1026.369815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.369815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.396706 (E_RNA)
where:
Base-Base interactions energy: -724.674
where: short stacking energy: -264.404
Base-Backbone interact. energy: -2.202
local terms energy: -301.521229
where:
bonds (distance) C4'-P energy: -53.625
bonds (distance) P-C4' energy: -56.063
flat angles C4'-P-C4' energy: -63.423
flat angles P-C4'-P energy: -51.549
tors. eta vs tors. theta energy: -76.861
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 326
Temperature: 1.044444
Total energy: -1055.419353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.419353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.159655 (E_RNA)
where:
Base-Base interactions energy: -763.091
where: short stacking energy: -287.225
Base-Backbone interact. energy: 1.437
local terms energy: -294.505656
where:
bonds (distance) C4'-P energy: -50.958
bonds (distance) P-C4' energy: -58.117
flat angles C4'-P-C4' energy: -66.270
flat angles P-C4'-P energy: -36.361
tors. eta vs tors. theta energy: -82.799
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 326
Temperature: 1.105556
Total energy: -995.857657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.857657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.169761 (E_RNA)
where:
Base-Base interactions energy: -730.238
where: short stacking energy: -280.672
Base-Backbone interact. energy: -0.463
local terms energy: -266.468594
where:
bonds (distance) C4'-P energy: -57.754
bonds (distance) P-C4' energy: -47.333
flat angles C4'-P-C4' energy: -60.562
flat angles P-C4'-P energy: -33.455
tors. eta vs tors. theta energy: -67.365
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 326
Temperature: 1.166667
Total energy: -1018.992202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.992202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.840909 (E_RNA)
where:
Base-Base interactions energy: -732.596
where: short stacking energy: -286.413
Base-Backbone interact. energy: -1.739
local terms energy: -285.506667
where:
bonds (distance) C4'-P energy: -50.939
bonds (distance) P-C4' energy: -49.445
flat angles C4'-P-C4' energy: -62.500
flat angles P-C4'-P energy: -42.955
tors. eta vs tors. theta energy: -79.668
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 326
Temperature: 1.227778
Total energy: -917.965110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.965110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.194855 (E_RNA)
where:
Base-Base interactions energy: -663.744
where: short stacking energy: -264.143
Base-Backbone interact. energy: -3.773
local terms energy: -253.678130
where:
bonds (distance) C4'-P energy: -48.749
bonds (distance) P-C4' energy: -43.931
flat angles C4'-P-C4' energy: -52.265
flat angles P-C4'-P energy: -36.553
tors. eta vs tors. theta energy: -72.180
Dist. restrs. and SS energy: 3.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 326
Temperature: 1.288889
Total energy: -896.443683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.443683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.590873 (E_RNA)
where:
Base-Base interactions energy: -660.024
where: short stacking energy: -245.631
Base-Backbone interact. energy: 0.721
local terms energy: -242.288234
where:
bonds (distance) C4'-P energy: -39.770
bonds (distance) P-C4' energy: -53.635
flat angles C4'-P-C4' energy: -52.992
flat angles P-C4'-P energy: -27.646
tors. eta vs tors. theta energy: -68.246
Dist. restrs. and SS energy: 5.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -848.792137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.792137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.383464 (E_RNA)
where:
Base-Base interactions energy: -628.285
where: short stacking energy: -244.749
Base-Backbone interact. energy: -1.479
local terms energy: -222.620015
where:
bonds (distance) C4'-P energy: -45.246
bonds (distance) P-C4' energy: -41.688
flat angles C4'-P-C4' energy: -44.815
flat angles P-C4'-P energy: -29.953
tors. eta vs tors. theta energy: -60.918
Dist. restrs. and SS energy: 3.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 327
Temperature: 0.800000
Total energy: -1162.735367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.735367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.016561 (E_RNA)
where:
Base-Base interactions energy: -840.570
where: short stacking energy: -319.026
Base-Backbone interact. energy: -1.866
local terms energy: -320.580806
where:
bonds (distance) C4'-P energy: -61.357
bonds (distance) P-C4' energy: -64.310
flat angles C4'-P-C4' energy: -74.023
flat angles P-C4'-P energy: -34.986
tors. eta vs tors. theta energy: -85.904
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 327
Temperature: 0.861111
Total energy: -1146.479089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.479089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.825383 (E_RNA)
where:
Base-Base interactions energy: -835.970
where: short stacking energy: -309.493
Base-Backbone interact. energy: 1.253
local terms energy: -312.108226
where:
bonds (distance) C4'-P energy: -54.587
bonds (distance) P-C4' energy: -61.441
flat angles C4'-P-C4' energy: -70.438
flat angles P-C4'-P energy: -42.295
tors. eta vs tors. theta energy: -83.347
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 327
Temperature: 0.922222
Total energy: -1079.748028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.748028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.938772 (E_RNA)
where:
Base-Base interactions energy: -790.197
where: short stacking energy: -306.740
Base-Backbone interact. energy: -0.227
local terms energy: -290.514560
where:
bonds (distance) C4'-P energy: -61.373
bonds (distance) P-C4' energy: -58.079
flat angles C4'-P-C4' energy: -61.928
flat angles P-C4'-P energy: -32.403
tors. eta vs tors. theta energy: -76.731
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: 4, replica: 3
=====================================
Write number: 327
Temperature: 0.983333
Total energy: -1054.212812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.212812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.562426 (E_RNA)
where:
Base-Base interactions energy: -752.804
where: short stacking energy: -291.612
Base-Backbone interact. energy: -2.090
local terms energy: -300.667587
where:
bonds (distance) C4'-P energy: -56.788
bonds (distance) P-C4' energy: -54.426
flat angles C4'-P-C4' energy: -61.642
flat angles P-C4'-P energy: -49.213
tors. eta vs tors. theta energy: -78.598
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 327
Temperature: 1.044444
Total energy: -1061.146666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.146666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.755043 (E_RNA)
where:
Base-Base interactions energy: -767.878
where: short stacking energy: -293.841
Base-Backbone interact. energy: -0.846
local terms energy: -293.031506
where:
bonds (distance) C4'-P energy: -48.945
bonds (distance) P-C4' energy: -53.542
flat angles C4'-P-C4' energy: -65.157
flat angles P-C4'-P energy: -39.312
tors. eta vs tors. theta energy: -86.075
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: 6
=====================================
Write number: 327
Temperature: 1.105556
Total energy: -1017.080194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.080194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.506891 (E_RNA)
where:
Base-Base interactions energy: -721.156
where: short stacking energy: -264.852
Base-Backbone interact. energy: 5.943
local terms energy: -303.293870
where:
bonds (distance) C4'-P energy: -54.854
bonds (distance) P-C4' energy: -63.153
flat angles C4'-P-C4' energy: -62.196
flat angles P-C4'-P energy: -40.206
tors. eta vs tors. theta energy: -82.885
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: 7, replica: 2
=====================================
Write number: 327
Temperature: 1.166667
Total energy: -982.431882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.431882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.886007 (E_RNA)
where:
Base-Base interactions energy: -714.729
where: short stacking energy: -261.066
Base-Backbone interact. energy: -0.572
local terms energy: -267.585081
where:
bonds (distance) C4'-P energy: -45.860
bonds (distance) P-C4' energy: -52.971
flat angles C4'-P-C4' energy: -63.573
flat angles P-C4'-P energy: -36.834
tors. eta vs tors. theta energy: -68.347
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 327
Temperature: 1.227778
Total energy: -917.329095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.329095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.246529 (E_RNA)
where:
Base-Base interactions energy: -672.160
where: short stacking energy: -256.997
Base-Backbone interact. energy: -2.010
local terms energy: -249.076164
where:
bonds (distance) C4'-P energy: -38.104
bonds (distance) P-C4' energy: -47.887
flat angles C4'-P-C4' energy: -56.441
flat angles P-C4'-P energy: -37.899
tors. eta vs tors. theta energy: -68.745
Dist. restrs. and SS energy: 5.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 327
Temperature: 1.288889
Total energy: -865.813028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.813028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.321085 (E_RNA)
where:
Base-Base interactions energy: -617.095
where: short stacking energy: -230.344
Base-Backbone interact. energy: -0.847
local terms energy: -254.379377
where:
bonds (distance) C4'-P energy: -52.691
bonds (distance) P-C4' energy: -40.773
flat angles C4'-P-C4' energy: -52.268
flat angles P-C4'-P energy: -38.533
tors. eta vs tors. theta energy: -70.114
Dist. restrs. and SS energy: 6.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -834.712776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.712776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.747934 (E_RNA)
where:
Base-Base interactions energy: -606.234
where: short stacking energy: -239.828
Base-Backbone interact. energy: 2.025
local terms energy: -242.538929
where:
bonds (distance) C4'-P energy: -44.861
bonds (distance) P-C4' energy: -47.313
flat angles C4'-P-C4' energy: -57.293
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -69.612
Dist. restrs. and SS energy: 12.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 328
Temperature: 0.800000
Total energy: -1151.243870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.243870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.716479 (E_RNA)
where:
Base-Base interactions energy: -842.565
where: short stacking energy: -317.941
Base-Backbone interact. energy: -2.607
local terms energy: -306.544066
where:
bonds (distance) C4'-P energy: -61.440
bonds (distance) P-C4' energy: -47.564
flat angles C4'-P-C4' energy: -69.567
flat angles P-C4'-P energy: -42.690
tors. eta vs tors. theta energy: -85.282
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: 9
=====================================
Write number: 328
Temperature: 0.861111
Total energy: -1133.685401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.685401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.038871 (E_RNA)
where:
Base-Base interactions energy: -821.992
where: short stacking energy: -310.334
Base-Backbone interact. energy: -0.239
local terms energy: -311.807402
where:
bonds (distance) C4'-P energy: -53.685
bonds (distance) P-C4' energy: -61.139
flat angles C4'-P-C4' energy: -59.288
flat angles P-C4'-P energy: -48.172
tors. eta vs tors. theta energy: -89.525
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 328
Temperature: 0.922222
Total energy: -1061.984899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.984899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.508991 (E_RNA)
where:
Base-Base interactions energy: -765.859
where: short stacking energy: -291.765
Base-Backbone interact. energy: -1.322
local terms energy: -295.327370
where:
bonds (distance) C4'-P energy: -61.738
bonds (distance) P-C4' energy: -58.813
flat angles C4'-P-C4' energy: -59.862
flat angles P-C4'-P energy: -37.613
tors. eta vs tors. theta energy: -77.301
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 328
Temperature: 0.983333
Total energy: -1042.193979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.193979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.168046 (E_RNA)
where:
Base-Base interactions energy: -740.290
where: short stacking energy: -276.971
Base-Backbone interact. energy: -1.205
local terms energy: -301.673501
where:
bonds (distance) C4'-P energy: -62.785
bonds (distance) P-C4' energy: -60.611
flat angles C4'-P-C4' energy: -59.290
flat angles P-C4'-P energy: -40.906
tors. eta vs tors. theta energy: -78.082
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 328
Temperature: 1.044444
Total energy: -1043.952512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.952512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.589722 (E_RNA)
where:
Base-Base interactions energy: -735.576
where: short stacking energy: -282.863
Base-Backbone interact. energy: -1.212
local terms energy: -308.801251
where:
bonds (distance) C4'-P energy: -55.966
bonds (distance) P-C4' energy: -59.503
flat angles C4'-P-C4' energy: -67.250
flat angles P-C4'-P energy: -44.482
tors. eta vs tors. theta energy: -81.600
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 328
Temperature: 1.105556
Total energy: -1028.010479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.010479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.298227 (E_RNA)
where:
Base-Base interactions energy: -738.971
where: short stacking energy: -279.633
Base-Backbone interact. energy: -1.125
local terms energy: -288.202422
where:
bonds (distance) C4'-P energy: -48.046
bonds (distance) P-C4' energy: -53.939
flat angles C4'-P-C4' energy: -62.346
flat angles P-C4'-P energy: -42.712
tors. eta vs tors. theta energy: -81.160
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 328
Temperature: 1.166667
Total energy: -947.335237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.335237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.417768 (E_RNA)
where:
Base-Base interactions energy: -690.428
where: short stacking energy: -247.969
Base-Backbone interact. energy: -0.266
local terms energy: -260.723684
where:
bonds (distance) C4'-P energy: -49.422
bonds (distance) P-C4' energy: -51.900
flat angles C4'-P-C4' energy: -44.596
flat angles P-C4'-P energy: -39.740
tors. eta vs tors. theta energy: -75.065
Dist. restrs. and SS energy: 4.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 328
Temperature: 1.227778
Total energy: -924.292667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.292667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.637856 (E_RNA)
where:
Base-Base interactions energy: -669.847
where: short stacking energy: -250.447
Base-Backbone interact. energy: 0.574
local terms energy: -257.364782
where:
bonds (distance) C4'-P energy: -44.971
bonds (distance) P-C4' energy: -46.215
flat angles C4'-P-C4' energy: -62.209
flat angles P-C4'-P energy: -38.038
tors. eta vs tors. theta energy: -65.931
Dist. restrs. and SS energy: 2.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 328
Temperature: 1.288889
Total energy: -873.095279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.095279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.572375 (E_RNA)
where:
Base-Base interactions energy: -613.531
where: short stacking energy: -243.168
Base-Backbone interact. energy: 2.897
local terms energy: -273.938084
where:
bonds (distance) C4'-P energy: -49.478
bonds (distance) P-C4' energy: -54.887
flat angles C4'-P-C4' energy: -62.521
flat angles P-C4'-P energy: -37.326
tors. eta vs tors. theta energy: -69.726
Dist. restrs. and SS energy: 11.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -835.804540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.804540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.091475 (E_RNA)
where:
Base-Base interactions energy: -613.720
where: short stacking energy: -237.735
Base-Backbone interact. energy: -1.511
local terms energy: -223.860353
where:
bonds (distance) C4'-P energy: -39.757
bonds (distance) P-C4' energy: -36.753
flat angles C4'-P-C4' energy: -52.729
flat angles P-C4'-P energy: -30.218
tors. eta vs tors. theta energy: -64.403
Dist. restrs. and SS energy: 3.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 329
Temperature: 0.800000
Total energy: -1154.926501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.926501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.268963 (E_RNA)
where:
Base-Base interactions energy: -832.283
where: short stacking energy: -316.113
Base-Backbone interact. energy: -0.760
local terms energy: -322.225506
where:
bonds (distance) C4'-P energy: -55.192
bonds (distance) P-C4' energy: -68.795
flat angles C4'-P-C4' energy: -70.618
flat angles P-C4'-P energy: -37.576
tors. eta vs tors. theta energy: -90.045
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 329
Temperature: 0.861111
Total energy: -1135.735845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.735845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.072707 (E_RNA)
where:
Base-Base interactions energy: -832.691
where: short stacking energy: -317.105
Base-Backbone interact. energy: -1.727
local terms energy: -301.653842
where:
bonds (distance) C4'-P energy: -53.338
bonds (distance) P-C4' energy: -63.417
flat angles C4'-P-C4' energy: -62.839
flat angles P-C4'-P energy: -37.997
tors. eta vs tors. theta energy: -84.062
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 329
Temperature: 0.922222
Total energy: -1072.826590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.826590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.625292 (E_RNA)
where:
Base-Base interactions energy: -780.262
where: short stacking energy: -313.989
Base-Backbone interact. energy: 0.880
local terms energy: -295.244061
where:
bonds (distance) C4'-P energy: -49.595
bonds (distance) P-C4' energy: -52.050
flat angles C4'-P-C4' energy: -69.156
flat angles P-C4'-P energy: -37.258
tors. eta vs tors. theta energy: -87.185
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: 4, replica: 6
=====================================
Write number: 329
Temperature: 0.983333
Total energy: -1044.727793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.727793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.189216 (E_RNA)
where:
Base-Base interactions energy: -754.128
where: short stacking energy: -296.397
Base-Backbone interact. energy: 1.039
local terms energy: -292.099706
where:
bonds (distance) C4'-P energy: -48.722
bonds (distance) P-C4' energy: -56.002
flat angles C4'-P-C4' energy: -64.165
flat angles P-C4'-P energy: -41.855
tors. eta vs tors. theta energy: -81.356
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 329
Temperature: 1.044444
Total energy: -1024.548096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.548096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.212149 (E_RNA)
where:
Base-Base interactions energy: -732.714
where: short stacking energy: -291.072
Base-Backbone interact. energy: 1.683
local terms energy: -294.181340
where:
bonds (distance) C4'-P energy: -57.828
bonds (distance) P-C4' energy: -56.188
flat angles C4'-P-C4' energy: -59.998
flat angles P-C4'-P energy: -38.415
tors. eta vs tors. theta energy: -81.752
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 329
Temperature: 1.105556
Total energy: -1039.646702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.646702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.168068 (E_RNA)
where:
Base-Base interactions energy: -755.921
where: short stacking energy: -301.290
Base-Backbone interact. energy: -0.055
local terms energy: -285.192278
where:
bonds (distance) C4'-P energy: -55.262
bonds (distance) P-C4' energy: -48.627
flat angles C4'-P-C4' energy: -58.077
flat angles P-C4'-P energy: -37.652
tors. eta vs tors. theta energy: -85.574
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: 10
=====================================
Write number: 329
Temperature: 1.166667
Total energy: -938.236738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.236738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.179389 (E_RNA)
where:
Base-Base interactions energy: -684.079
where: short stacking energy: -238.385
Base-Backbone interact. energy: -1.391
local terms energy: -258.709897
where:
bonds (distance) C4'-P energy: -32.271
bonds (distance) P-C4' energy: -59.268
flat angles C4'-P-C4' energy: -60.929
flat angles P-C4'-P energy: -39.680
tors. eta vs tors. theta energy: -66.562
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: 8, replica: 2
=====================================
Write number: 329
Temperature: 1.227778
Total energy: -942.347744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.347744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.541799 (E_RNA)
where:
Base-Base interactions energy: -678.413
where: short stacking energy: -250.953
Base-Backbone interact. energy: 0.397
local terms energy: -265.525742
where:
bonds (distance) C4'-P energy: -37.940
bonds (distance) P-C4' energy: -58.973
flat angles C4'-P-C4' energy: -59.542
flat angles P-C4'-P energy: -42.892
tors. eta vs tors. theta energy: -66.179
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: 9, replica: 8
=====================================
Write number: 329
Temperature: 1.288889
Total energy: -862.716725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.716725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.547877 (E_RNA)
where:
Base-Base interactions energy: -622.096
where: short stacking energy: -238.962
Base-Backbone interact. energy: 1.766
local terms energy: -248.217513
where:
bonds (distance) C4'-P energy: -56.858
bonds (distance) P-C4' energy: -46.918
flat angles C4'-P-C4' energy: -49.317
flat angles P-C4'-P energy: -29.580
tors. eta vs tors. theta energy: -65.545
Dist. restrs. and SS energy: 5.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -851.575378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.575378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.973917 (E_RNA)
where:
Base-Base interactions energy: -610.648
where: short stacking energy: -227.671
Base-Backbone interact. energy: -0.025
local terms energy: -246.300356
where:
bonds (distance) C4'-P energy: -59.649
bonds (distance) P-C4' energy: -47.465
flat angles C4'-P-C4' energy: -34.759
flat angles P-C4'-P energy: -38.801
tors. eta vs tors. theta energy: -65.627
Dist. restrs. and SS energy: 5.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 330
Temperature: 0.800000
Total energy: -1175.831965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.831965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.479125 (E_RNA)
where:
Base-Base interactions energy: -850.207
where: short stacking energy: -318.644
Base-Backbone interact. energy: -1.610
local terms energy: -324.662285
where:
bonds (distance) C4'-P energy: -59.787
bonds (distance) P-C4' energy: -62.444
flat angles C4'-P-C4' energy: -68.042
flat angles P-C4'-P energy: -46.176
tors. eta vs tors. theta energy: -88.214
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 330
Temperature: 0.861111
Total energy: -1130.987012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.987012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.674545 (E_RNA)
where:
Base-Base interactions energy: -809.680
where: short stacking energy: -313.756
Base-Backbone interact. energy: -0.116
local terms energy: -321.877882
where:
bonds (distance) C4'-P energy: -55.322
bonds (distance) P-C4' energy: -68.704
flat angles C4'-P-C4' energy: -66.281
flat angles P-C4'-P energy: -43.571
tors. eta vs tors. theta energy: -88.000
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: 3, replica: 6
=====================================
Write number: 330
Temperature: 0.922222
Total energy: -1083.168332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.168332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.411655 (E_RNA)
where:
Base-Base interactions energy: -766.549
where: short stacking energy: -303.865
Base-Backbone interact. energy: -0.237
local terms energy: -316.625478
where:
bonds (distance) C4'-P energy: -60.642
bonds (distance) P-C4' energy: -65.016
flat angles C4'-P-C4' energy: -59.746
flat angles P-C4'-P energy: -45.903
tors. eta vs tors. theta energy: -85.317
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 330
Temperature: 0.983333
Total energy: -1053.284591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.284591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.149402 (E_RNA)
where:
Base-Base interactions energy: -759.688
where: short stacking energy: -295.445
Base-Backbone interact. energy: -0.221
local terms energy: -295.240095
where:
bonds (distance) C4'-P energy: -58.489
bonds (distance) P-C4' energy: -59.025
flat angles C4'-P-C4' energy: -58.147
flat angles P-C4'-P energy: -38.680
tors. eta vs tors. theta energy: -80.899
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: 5, replica: 5
=====================================
Write number: 330
Temperature: 1.044444
Total energy: -1058.885959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.885959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.590722 (E_RNA)
where:
Base-Base interactions energy: -787.848
where: short stacking energy: -298.684
Base-Backbone interact. energy: -0.925
local terms energy: -270.817576
where:
bonds (distance) C4'-P energy: -46.830
bonds (distance) P-C4' energy: -43.945
flat angles C4'-P-C4' energy: -52.763
flat angles P-C4'-P energy: -43.814
tors. eta vs tors. theta energy: -83.466
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: 6, replica: 3
=====================================
Write number: 330
Temperature: 1.105556
Total energy: -988.467289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.467289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.698278 (E_RNA)
where:
Base-Base interactions energy: -723.050
where: short stacking energy: -284.634
Base-Backbone interact. energy: -2.332
local terms energy: -264.316022
where:
bonds (distance) C4'-P energy: -49.314
bonds (distance) P-C4' energy: -41.522
flat angles C4'-P-C4' energy: -56.245
flat angles P-C4'-P energy: -39.873
tors. eta vs tors. theta energy: -77.363
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 330
Temperature: 1.166667
Total energy: -968.352253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.352253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.025684 (E_RNA)
where:
Base-Base interactions energy: -697.803
where: short stacking energy: -273.521
Base-Backbone interact. energy: 3.610
local terms energy: -276.832840
where:
bonds (distance) C4'-P energy: -41.773
bonds (distance) P-C4' energy: -57.632
flat angles C4'-P-C4' energy: -62.627
flat angles P-C4'-P energy: -45.195
tors. eta vs tors. theta energy: -69.606
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: 8, replica: 2
=====================================
Write number: 330
Temperature: 1.227778
Total energy: -939.897042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.897042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.551636 (E_RNA)
where:
Base-Base interactions energy: -683.461
where: short stacking energy: -260.447
Base-Backbone interact. energy: 3.423
local terms energy: -263.513265
where:
bonds (distance) C4'-P energy: -53.851
bonds (distance) P-C4' energy: -48.247
flat angles C4'-P-C4' energy: -56.679
flat angles P-C4'-P energy: -39.408
tors. eta vs tors. theta energy: -65.328
Dist. restrs. and SS energy: 3.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 330
Temperature: 1.288889
Total energy: -890.848982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.848982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.164848 (E_RNA)
where:
Base-Base interactions energy: -666.688
where: short stacking energy: -264.467
Base-Backbone interact. energy: 1.982
local terms energy: -230.458859
where:
bonds (distance) C4'-P energy: -24.883
bonds (distance) P-C4' energy: -47.284
flat angles C4'-P-C4' energy: -49.154
flat angles P-C4'-P energy: -33.974
tors. eta vs tors. theta energy: -75.164
Dist. restrs. and SS energy: 4.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -821.702567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.702567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.007701 (E_RNA)
where:
Base-Base interactions energy: -594.438
where: short stacking energy: -238.487
Base-Backbone interact. energy: -1.083
local terms energy: -241.486439
where:
bonds (distance) C4'-P energy: -37.185
bonds (distance) P-C4' energy: -49.503
flat angles C4'-P-C4' energy: -58.326
flat angles P-C4'-P energy: -34.575
tors. eta vs tors. theta energy: -61.897
Dist. restrs. and SS energy: 15.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 331
Temperature: 0.800000
Total energy: -1158.961875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.961875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.250329 (E_RNA)
where:
Base-Base interactions energy: -837.702
where: short stacking energy: -320.382
Base-Backbone interact. energy: -0.737
local terms energy: -320.811024
where:
bonds (distance) C4'-P energy: -61.362
bonds (distance) P-C4' energy: -59.686
flat angles C4'-P-C4' energy: -67.180
flat angles P-C4'-P energy: -43.006
tors. eta vs tors. theta energy: -89.577
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: 4
=====================================
Write number: 331
Temperature: 0.861111
Total energy: -1137.744619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.744619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.319545 (E_RNA)
where:
Base-Base interactions energy: -826.311
where: short stacking energy: -311.257
Base-Backbone interact. energy: -0.151
local terms energy: -311.857733
where:
bonds (distance) C4'-P energy: -57.924
bonds (distance) P-C4' energy: -63.590
flat angles C4'-P-C4' energy: -66.083
flat angles P-C4'-P energy: -45.646
tors. eta vs tors. theta energy: -78.614
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 331
Temperature: 0.922222
Total energy: -1102.112509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.112509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.450013 (E_RNA)
where:
Base-Base interactions energy: -792.794
where: short stacking energy: -317.568
Base-Backbone interact. energy: 0.316
local terms energy: -309.972273
where:
bonds (distance) C4'-P energy: -55.599
bonds (distance) P-C4' energy: -56.319
flat angles C4'-P-C4' energy: -66.992
flat angles P-C4'-P energy: -47.630
tors. eta vs tors. theta energy: -83.434
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 331
Temperature: 0.983333
Total energy: -1062.498025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.498025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.114425 (E_RNA)
where:
Base-Base interactions energy: -766.576
where: short stacking energy: -288.374
Base-Backbone interact. energy: -0.408
local terms energy: -296.130080
where:
bonds (distance) C4'-P energy: -51.160
bonds (distance) P-C4' energy: -62.101
flat angles C4'-P-C4' energy: -64.743
flat angles P-C4'-P energy: -41.940
tors. eta vs tors. theta energy: -76.187
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: 5, replica: 1
=====================================
Write number: 331
Temperature: 1.044444
Total energy: -1031.867844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.867844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.305705 (E_RNA)
where:
Base-Base interactions energy: -734.862
where: short stacking energy: -281.865
Base-Backbone interact. energy: 0.972
local terms energy: -300.415935
where:
bonds (distance) C4'-P energy: -56.622
bonds (distance) P-C4' energy: -68.050
flat angles C4'-P-C4' energy: -57.263
flat angles P-C4'-P energy: -36.264
tors. eta vs tors. theta energy: -82.216
Dist. restrs. and SS energy: 2.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 331
Temperature: 1.105556
Total energy: -962.589023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.589023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.886676 (E_RNA)
where:
Base-Base interactions energy: -703.099
where: short stacking energy: -271.152
Base-Backbone interact. energy: -0.329
local terms energy: -260.459096
where:
bonds (distance) C4'-P energy: -54.033
bonds (distance) P-C4' energy: -41.915
flat angles C4'-P-C4' energy: -59.269
flat angles P-C4'-P energy: -39.653
tors. eta vs tors. theta energy: -65.589
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 331
Temperature: 1.166667
Total energy: -979.882058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.882058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.164966 (E_RNA)
where:
Base-Base interactions energy: -701.802
where: short stacking energy: -281.002
Base-Backbone interact. energy: -1.669
local terms energy: -278.693988
where:
bonds (distance) C4'-P energy: -52.432
bonds (distance) P-C4' energy: -50.714
flat angles C4'-P-C4' energy: -58.976
flat angles P-C4'-P energy: -41.014
tors. eta vs tors. theta energy: -75.558
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 331
Temperature: 1.227778
Total energy: -927.588357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.588357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.065971 (E_RNA)
where:
Base-Base interactions energy: -679.567
where: short stacking energy: -252.868
Base-Backbone interact. energy: -0.383
local terms energy: -254.116424
where:
bonds (distance) C4'-P energy: -48.780
bonds (distance) P-C4' energy: -38.018
flat angles C4'-P-C4' energy: -64.072
flat angles P-C4'-P energy: -32.580
tors. eta vs tors. theta energy: -70.666
Dist. restrs. and SS energy: 6.478 (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: 7
=====================================
Write number: 331
Temperature: 1.288889
Total energy: -899.755723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.755723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.276342 (E_RNA)
where:
Base-Base interactions energy: -646.239
where: short stacking energy: -247.330
Base-Backbone interact. energy: -1.898
local terms energy: -255.138831
where:
bonds (distance) C4'-P energy: -45.405
bonds (distance) P-C4' energy: -52.189
flat angles C4'-P-C4' energy: -62.710
flat angles P-C4'-P energy: -29.254
tors. eta vs tors. theta energy: -65.581
Dist. restrs. and SS energy: 3.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -842.621977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.621977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.673969 (E_RNA)
where:
Base-Base interactions energy: -616.831
where: short stacking energy: -242.832
Base-Backbone interact. energy: -0.708
local terms energy: -240.135199
where:
bonds (distance) C4'-P energy: -40.822
bonds (distance) P-C4' energy: -48.681
flat angles C4'-P-C4' energy: -53.121
flat angles P-C4'-P energy: -33.533
tors. eta vs tors. theta energy: -63.978
Dist. restrs. and SS energy: 15.052 (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: 9
=====================================
Write number: 332
Temperature: 0.800000
Total energy: -1156.013382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.013382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.154205 (E_RNA)
where:
Base-Base interactions energy: -828.734
where: short stacking energy: -315.841
Base-Backbone interact. energy: -1.755
local terms energy: -325.665113
where:
bonds (distance) C4'-P energy: -63.535
bonds (distance) P-C4' energy: -63.970
flat angles C4'-P-C4' energy: -64.786
flat angles P-C4'-P energy: -48.483
tors. eta vs tors. theta energy: -84.892
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 332
Temperature: 0.861111
Total energy: -1125.174771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.174771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.835003 (E_RNA)
where:
Base-Base interactions energy: -815.975
where: short stacking energy: -317.732
Base-Backbone interact. energy: 4.457
local terms energy: -314.316900
where:
bonds (distance) C4'-P energy: -61.243
bonds (distance) P-C4' energy: -61.575
flat angles C4'-P-C4' energy: -64.644
flat angles P-C4'-P energy: -47.016
tors. eta vs tors. theta energy: -79.839
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 332
Temperature: 0.922222
Total energy: -1113.688056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.688056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.325335 (E_RNA)
where:
Base-Base interactions energy: -800.476
where: short stacking energy: -297.344
Base-Backbone interact. energy: -2.011
local terms energy: -311.837943
where:
bonds (distance) C4'-P energy: -65.329
bonds (distance) P-C4' energy: -52.158
flat angles C4'-P-C4' energy: -69.079
flat angles P-C4'-P energy: -39.848
tors. eta vs tors. theta energy: -85.424
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 332
Temperature: 0.983333
Total energy: -1085.682447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.682447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.689343 (E_RNA)
where:
Base-Base interactions energy: -793.218
where: short stacking energy: -293.365
Base-Backbone interact. energy: -1.385
local terms energy: -292.087040
where:
bonds (distance) C4'-P energy: -54.063
bonds (distance) P-C4' energy: -54.910
flat angles C4'-P-C4' energy: -60.391
flat angles P-C4'-P energy: -39.050
tors. eta vs tors. theta energy: -83.672
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: 5, replica: 1
=====================================
Write number: 332
Temperature: 1.044444
Total energy: -1007.149287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.149287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.873331 (E_RNA)
where:
Base-Base interactions energy: -725.067
where: short stacking energy: -280.072
Base-Backbone interact. energy: 1.579
local terms energy: -285.384833
where:
bonds (distance) C4'-P energy: -49.715
bonds (distance) P-C4' energy: -57.077
flat angles C4'-P-C4' energy: -60.332
flat angles P-C4'-P energy: -45.853
tors. eta vs tors. theta energy: -72.407
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: 6, replica: 10
=====================================
Write number: 332
Temperature: 1.105556
Total energy: -949.066282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.066282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.827894 (E_RNA)
where:
Base-Base interactions energy: -686.107
where: short stacking energy: -267.320
Base-Backbone interact. energy: -1.726
local terms energy: -268.995038
where:
bonds (distance) C4'-P energy: -53.811
bonds (distance) P-C4' energy: -49.938
flat angles C4'-P-C4' energy: -58.709
flat angles P-C4'-P energy: -38.522
tors. eta vs tors. theta energy: -68.016
Dist. restrs. and SS energy: 7.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 332
Temperature: 1.166667
Total energy: -994.946555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.946555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.534908 (E_RNA)
where:
Base-Base interactions energy: -714.896
where: short stacking energy: -273.963
Base-Backbone interact. energy: -0.617
local terms energy: -281.022372
where:
bonds (distance) C4'-P energy: -51.877
bonds (distance) P-C4' energy: -40.126
flat angles C4'-P-C4' energy: -62.641
flat angles P-C4'-P energy: -46.406
tors. eta vs tors. theta energy: -79.973
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 332
Temperature: 1.227778
Total energy: -926.822360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.822360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.333308 (E_RNA)
where:
Base-Base interactions energy: -666.021
where: short stacking energy: -259.446
Base-Backbone interact. energy: -0.322
local terms energy: -261.990664
where:
bonds (distance) C4'-P energy: -49.724
bonds (distance) P-C4' energy: -39.245
flat angles C4'-P-C4' energy: -59.406
flat angles P-C4'-P energy: -40.787
tors. eta vs tors. theta energy: -72.827
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: 9, replica: 7
=====================================
Write number: 332
Temperature: 1.288889
Total energy: -903.289479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.289479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.120357 (E_RNA)
where:
Base-Base interactions energy: -657.557
where: short stacking energy: -250.827
Base-Backbone interact. energy: -2.241
local terms energy: -245.322604
where:
bonds (distance) C4'-P energy: -50.305
bonds (distance) P-C4' energy: -41.288
flat angles C4'-P-C4' energy: -53.112
flat angles P-C4'-P energy: -34.498
tors. eta vs tors. theta energy: -66.120
Dist. restrs. and SS energy: 1.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -817.618523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.618523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.763777 (E_RNA)
where:
Base-Base interactions energy: -606.645
where: short stacking energy: -250.740
Base-Backbone interact. energy: 1.388
local terms energy: -223.506849
where:
bonds (distance) C4'-P energy: -44.282
bonds (distance) P-C4' energy: -42.226
flat angles C4'-P-C4' energy: -54.501
flat angles P-C4'-P energy: -25.927
tors. eta vs tors. theta energy: -56.571
Dist. restrs. and SS energy: 11.145 (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: 9
=====================================
Write number: 333
Temperature: 0.800000
Total energy: -1141.409164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.409164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.756160 (E_RNA)
where:
Base-Base interactions energy: -828.812
where: short stacking energy: -302.860
Base-Backbone interact. energy: -0.014
local terms energy: -312.930106
where:
bonds (distance) C4'-P energy: -56.065
bonds (distance) P-C4' energy: -66.813
flat angles C4'-P-C4' energy: -66.041
flat angles P-C4'-P energy: -42.064
tors. eta vs tors. theta energy: -81.947
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 333
Temperature: 0.861111
Total energy: -1118.407694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.407694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.254764 (E_RNA)
where:
Base-Base interactions energy: -792.187
where: short stacking energy: -304.160
Base-Backbone interact. energy: 3.354
local terms energy: -330.421034
where:
bonds (distance) C4'-P energy: -61.672
bonds (distance) P-C4' energy: -63.469
flat angles C4'-P-C4' energy: -72.402
flat angles P-C4'-P energy: -47.303
tors. eta vs tors. theta energy: -85.575
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 333
Temperature: 0.922222
Total energy: -1098.281060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.281060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.648724 (E_RNA)
where:
Base-Base interactions energy: -791.366
where: short stacking energy: -298.901
Base-Backbone interact. energy: -2.298
local terms energy: -304.984700
where:
bonds (distance) C4'-P energy: -50.505
bonds (distance) P-C4' energy: -53.956
flat angles C4'-P-C4' energy: -66.373
flat angles P-C4'-P energy: -46.868
tors. eta vs tors. theta energy: -87.282
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 333
Temperature: 0.983333
Total energy: -1089.583860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.583860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.319480 (E_RNA)
where:
Base-Base interactions energy: -781.411
where: short stacking energy: -299.242
Base-Backbone interact. energy: -1.592
local terms energy: -307.316402
where:
bonds (distance) C4'-P energy: -45.535
bonds (distance) P-C4' energy: -59.506
flat angles C4'-P-C4' energy: -69.608
flat angles P-C4'-P energy: -47.242
tors. eta vs tors. theta energy: -85.426
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 333
Temperature: 1.044444
Total energy: -1029.909208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.909208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.632159 (E_RNA)
where:
Base-Base interactions energy: -756.599
where: short stacking energy: -291.536
Base-Backbone interact. energy: 0.755
local terms energy: -275.788523
where:
bonds (distance) C4'-P energy: -49.922
bonds (distance) P-C4' energy: -63.510
flat angles C4'-P-C4' energy: -53.605
flat angles P-C4'-P energy: -35.229
tors. eta vs tors. theta energy: -73.523
Dist. restrs. and SS energy: 1.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 333
Temperature: 1.105556
Total energy: -988.660701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.660701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.152224 (E_RNA)
where:
Base-Base interactions energy: -705.189
where: short stacking energy: -271.527
Base-Backbone interact. energy: -2.084
local terms energy: -283.879118
where:
bonds (distance) C4'-P energy: -59.685
bonds (distance) P-C4' energy: -50.071
flat angles C4'-P-C4' energy: -60.228
flat angles P-C4'-P energy: -43.483
tors. eta vs tors. theta energy: -70.412
Dist. restrs. and SS energy: 2.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 333
Temperature: 1.166667
Total energy: -949.130515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.130515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.065041 (E_RNA)
where:
Base-Base interactions energy: -696.311
where: short stacking energy: -257.753
Base-Backbone interact. energy: 1.989
local terms energy: -259.742414
where:
bonds (distance) C4'-P energy: -38.479
bonds (distance) P-C4' energy: -45.936
flat angles C4'-P-C4' energy: -59.376
flat angles P-C4'-P energy: -45.158
tors. eta vs tors. theta energy: -70.793
Dist. restrs. and SS energy: 4.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 333
Temperature: 1.227778
Total energy: -933.044890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.044890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.104017 (E_RNA)
where:
Base-Base interactions energy: -677.641
where: short stacking energy: -240.035
Base-Backbone interact. energy: 0.658
local terms energy: -262.121570
where:
bonds (distance) C4'-P energy: -45.846
bonds (distance) P-C4' energy: -52.951
flat angles C4'-P-C4' energy: -57.528
flat angles P-C4'-P energy: -37.996
tors. eta vs tors. theta energy: -67.800
Dist. restrs. and SS energy: 6.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 333
Temperature: 1.288889
Total energy: -875.140602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.140602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.072604 (E_RNA)
where:
Base-Base interactions energy: -629.542
where: short stacking energy: -231.579
Base-Backbone interact. energy: -1.502
local terms energy: -247.028522
where:
bonds (distance) C4'-P energy: -49.586
bonds (distance) P-C4' energy: -46.195
flat angles C4'-P-C4' energy: -53.387
flat angles P-C4'-P energy: -37.453
tors. eta vs tors. theta energy: -60.407
Dist. restrs. and SS energy: 2.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -849.768786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.768786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.384096 (E_RNA)
where:
Base-Base interactions energy: -626.582
where: short stacking energy: -241.861
Base-Backbone interact. energy: -1.278
local terms energy: -227.524252
where:
bonds (distance) C4'-P energy: -39.337
bonds (distance) P-C4' energy: -41.447
flat angles C4'-P-C4' energy: -52.425
flat angles P-C4'-P energy: -32.223
tors. eta vs tors. theta energy: -62.093
Dist. restrs. and SS energy: 5.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 334
Temperature: 0.800000
Total energy: -1156.652456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.652456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.220640 (E_RNA)
where:
Base-Base interactions energy: -842.369
where: short stacking energy: -315.992
Base-Backbone interact. energy: -1.228
local terms energy: -313.623442
where:
bonds (distance) C4'-P energy: -62.391
bonds (distance) P-C4' energy: -60.960
flat angles C4'-P-C4' energy: -68.354
flat angles P-C4'-P energy: -39.295
tors. eta vs tors. theta energy: -82.624
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: 4
=====================================
Write number: 334
Temperature: 0.861111
Total energy: -1130.992710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.992710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.283850 (E_RNA)
where:
Base-Base interactions energy: -824.325
where: short stacking energy: -313.484
Base-Backbone interact. energy: -0.208
local terms energy: -306.751275
where:
bonds (distance) C4'-P energy: -54.345
bonds (distance) P-C4' energy: -59.980
flat angles C4'-P-C4' energy: -71.027
flat angles P-C4'-P energy: -41.398
tors. eta vs tors. theta energy: -80.001
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: 6
=====================================
Write number: 334
Temperature: 0.922222
Total energy: -1109.028882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.028882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.674302 (E_RNA)
where:
Base-Base interactions energy: -794.565
where: short stacking energy: -299.051
Base-Backbone interact. energy: -3.089
local terms energy: -312.020345
where:
bonds (distance) C4'-P energy: -56.007
bonds (distance) P-C4' energy: -62.569
flat angles C4'-P-C4' energy: -60.237
flat angles P-C4'-P energy: -46.903
tors. eta vs tors. theta energy: -86.305
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: 5
=====================================
Write number: 334
Temperature: 0.983333
Total energy: -1094.094939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.094939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.832146 (E_RNA)
where:
Base-Base interactions energy: -787.538
where: short stacking energy: -303.314
Base-Backbone interact. energy: -0.576
local terms energy: -306.717459
where:
bonds (distance) C4'-P energy: -54.920
bonds (distance) P-C4' energy: -56.094
flat angles C4'-P-C4' energy: -68.759
flat angles P-C4'-P energy: -41.080
tors. eta vs tors. theta energy: -85.865
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: 1
=====================================
Write number: 334
Temperature: 1.044444
Total energy: -1035.728380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.728380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.422616 (E_RNA)
where:
Base-Base interactions energy: -744.406
where: short stacking energy: -275.606
Base-Backbone interact. energy: 0.035
local terms energy: -293.050694
where:
bonds (distance) C4'-P energy: -53.356
bonds (distance) P-C4' energy: -62.197
flat angles C4'-P-C4' energy: -57.621
flat angles P-C4'-P energy: -42.358
tors. eta vs tors. theta energy: -77.519
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 334
Temperature: 1.105556
Total energy: -1016.843323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.843323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.642203 (E_RNA)
where:
Base-Base interactions energy: -747.009
where: short stacking energy: -294.354
Base-Backbone interact. energy: 4.004
local terms energy: -281.637667
where:
bonds (distance) C4'-P energy: -53.844
bonds (distance) P-C4' energy: -41.511
flat angles C4'-P-C4' energy: -53.763
flat angles P-C4'-P energy: -44.563
tors. eta vs tors. theta energy: -87.958
Dist. restrs. and SS energy: 7.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 334
Temperature: 1.166667
Total energy: -989.479846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.479846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.032717 (E_RNA)
where:
Base-Base interactions energy: -728.407
where: short stacking energy: -278.830
Base-Backbone interact. energy: 1.696
local terms energy: -263.322226
where:
bonds (distance) C4'-P energy: -55.372
bonds (distance) P-C4' energy: -48.101
flat angles C4'-P-C4' energy: -58.850
flat angles P-C4'-P energy: -31.716
tors. eta vs tors. theta energy: -69.283
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 334
Temperature: 1.227778
Total energy: -909.623161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.623161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.954734 (E_RNA)
where:
Base-Base interactions energy: -673.715
where: short stacking energy: -234.875
Base-Backbone interact. energy: 0.681
local terms energy: -244.920854
where:
bonds (distance) C4'-P energy: -42.775
bonds (distance) P-C4' energy: -41.394
flat angles C4'-P-C4' energy: -62.468
flat angles P-C4'-P energy: -32.121
tors. eta vs tors. theta energy: -66.163
Dist. restrs. and SS energy: 8.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 334
Temperature: 1.288889
Total energy: -882.519805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.519805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.762838 (E_RNA)
where:
Base-Base interactions energy: -643.520
where: short stacking energy: -242.504
Base-Backbone interact. energy: -0.730
local terms energy: -242.512750
where:
bonds (distance) C4'-P energy: -48.212
bonds (distance) P-C4' energy: -50.651
flat angles C4'-P-C4' energy: -46.155
flat angles P-C4'-P energy: -35.962
tors. eta vs tors. theta energy: -61.533
Dist. restrs. and SS energy: 4.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -848.411185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.411185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.587602 (E_RNA)
where:
Base-Base interactions energy: -598.418
where: short stacking energy: -227.875
Base-Backbone interact. energy: -1.648
local terms energy: -255.520753
where:
bonds (distance) C4'-P energy: -48.142
bonds (distance) P-C4' energy: -49.323
flat angles C4'-P-C4' energy: -55.552
flat angles P-C4'-P energy: -38.459
tors. eta vs tors. theta energy: -64.045
Dist. restrs. and SS energy: 7.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 335
Temperature: 0.800000
Total energy: -1162.238913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.238913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.543456 (E_RNA)
where:
Base-Base interactions energy: -838.803
where: short stacking energy: -317.806
Base-Backbone interact. energy: -0.677
local terms energy: -323.063366
where:
bonds (distance) C4'-P energy: -68.199
bonds (distance) P-C4' energy: -58.948
flat angles C4'-P-C4' energy: -65.858
flat angles P-C4'-P energy: -44.201
tors. eta vs tors. theta energy: -85.858
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: 335
Temperature: 0.861111
Total energy: -1133.071494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.071494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.711325 (E_RNA)
where:
Base-Base interactions energy: -805.713
where: short stacking energy: -325.043
Base-Backbone interact. energy: -1.320
local terms energy: -326.678907
where:
bonds (distance) C4'-P energy: -56.978
bonds (distance) P-C4' energy: -63.299
flat angles C4'-P-C4' energy: -73.847
flat angles P-C4'-P energy: -50.791
tors. eta vs tors. theta energy: -81.765
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: 3, replica: 6
=====================================
Write number: 335
Temperature: 0.922222
Total energy: -1097.346957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.346957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.964600 (E_RNA)
where:
Base-Base interactions energy: -784.451
where: short stacking energy: -303.911
Base-Backbone interact. energy: 1.507
local terms energy: -315.020582
where:
bonds (distance) C4'-P energy: -54.865
bonds (distance) P-C4' energy: -67.229
flat angles C4'-P-C4' energy: -68.156
flat angles P-C4'-P energy: -43.956
tors. eta vs tors. theta energy: -80.813
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 335
Temperature: 0.983333
Total energy: -1078.892388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.892388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.431537 (E_RNA)
where:
Base-Base interactions energy: -785.592
where: short stacking energy: -296.896
Base-Backbone interact. energy: -0.928
local terms energy: -292.911855
where:
bonds (distance) C4'-P energy: -53.673
bonds (distance) P-C4' energy: -53.638
flat angles C4'-P-C4' energy: -65.158
flat angles P-C4'-P energy: -41.139
tors. eta vs tors. theta energy: -79.304
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: 5, replica: 1
=====================================
Write number: 335
Temperature: 1.044444
Total energy: -1029.020054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.020054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.783783 (E_RNA)
where:
Base-Base interactions energy: -755.800
where: short stacking energy: -290.325
Base-Backbone interact. energy: 0.053
local terms energy: -274.036476
where:
bonds (distance) C4'-P energy: -41.915
bonds (distance) P-C4' energy: -49.641
flat angles C4'-P-C4' energy: -67.554
flat angles P-C4'-P energy: -36.175
tors. eta vs tors. theta energy: -78.751
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: 6, replica: 3
=====================================
Write number: 335
Temperature: 1.105556
Total energy: -998.141857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.141857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.420739 (E_RNA)
where:
Base-Base interactions energy: -713.921
where: short stacking energy: -269.984
Base-Backbone interact. energy: -0.442
local terms energy: -290.058301
where:
bonds (distance) C4'-P energy: -56.148
bonds (distance) P-C4' energy: -53.513
flat angles C4'-P-C4' energy: -57.015
flat angles P-C4'-P energy: -41.340
tors. eta vs tors. theta energy: -82.043
Dist. restrs. and SS energy: 6.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 335
Temperature: 1.166667
Total energy: -971.412331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.412331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.562417 (E_RNA)
where:
Base-Base interactions energy: -710.866
where: short stacking energy: -264.142
Base-Backbone interact. energy: 1.170
local terms energy: -262.866461
where:
bonds (distance) C4'-P energy: -47.522
bonds (distance) P-C4' energy: -55.497
flat angles C4'-P-C4' energy: -53.266
flat angles P-C4'-P energy: -37.457
tors. eta vs tors. theta energy: -69.125
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 335
Temperature: 1.227778
Total energy: -910.635320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.635320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.868185 (E_RNA)
where:
Base-Base interactions energy: -662.925
where: short stacking energy: -249.638
Base-Backbone interact. energy: -3.007
local terms energy: -252.936255
where:
bonds (distance) C4'-P energy: -36.179
bonds (distance) P-C4' energy: -55.129
flat angles C4'-P-C4' energy: -61.045
flat angles P-C4'-P energy: -38.487
tors. eta vs tors. theta energy: -62.097
Dist. restrs. and SS energy: 8.233 (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: 7
=====================================
Write number: 335
Temperature: 1.288889
Total energy: -867.971381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.971381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.515198 (E_RNA)
where:
Base-Base interactions energy: -648.170
where: short stacking energy: -254.449
Base-Backbone interact. energy: -2.106
local terms energy: -225.239396
where:
bonds (distance) C4'-P energy: -41.618
bonds (distance) P-C4' energy: -46.034
flat angles C4'-P-C4' energy: -45.400
flat angles P-C4'-P energy: -29.665
tors. eta vs tors. theta energy: -62.522
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: 10, replica: 8
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -845.800680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.800680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.892915 (E_RNA)
where:
Base-Base interactions energy: -615.945
where: short stacking energy: -238.207
Base-Backbone interact. energy: -1.014
local terms energy: -231.933802
where:
bonds (distance) C4'-P energy: -48.428
bonds (distance) P-C4' energy: -40.434
flat angles C4'-P-C4' energy: -50.755
flat angles P-C4'-P energy: -30.417
tors. eta vs tors. theta energy: -61.900
Dist. restrs. and SS energy: 3.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 336
Temperature: 0.800000
Total energy: -1159.543523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.543523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.966625 (E_RNA)
where:
Base-Base interactions energy: -835.110
where: short stacking energy: -312.181
Base-Backbone interact. energy: -0.060
local terms energy: -325.796067
where:
bonds (distance) C4'-P energy: -65.350
bonds (distance) P-C4' energy: -63.948
flat angles C4'-P-C4' energy: -66.394
flat angles P-C4'-P energy: -47.865
tors. eta vs tors. theta energy: -82.239
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: 2, replica: 4
=====================================
Write number: 336
Temperature: 0.861111
Total energy: -1123.474956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.474956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.820185 (E_RNA)
where:
Base-Base interactions energy: -808.279
where: short stacking energy: -318.594
Base-Backbone interact. energy: -0.462
local terms energy: -315.078767
where:
bonds (distance) C4'-P energy: -58.726
bonds (distance) P-C4' energy: -60.560
flat angles C4'-P-C4' energy: -64.357
flat angles P-C4'-P energy: -48.599
tors. eta vs tors. theta energy: -82.837
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 336
Temperature: 0.922222
Total energy: -1088.357081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.357081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.099294 (E_RNA)
where:
Base-Base interactions energy: -780.973
where: short stacking energy: -303.383
Base-Backbone interact. energy: 1.535
local terms energy: -310.660891
where:
bonds (distance) C4'-P energy: -57.665
bonds (distance) P-C4' energy: -57.263
flat angles C4'-P-C4' energy: -68.485
flat angles P-C4'-P energy: -45.607
tors. eta vs tors. theta energy: -81.640
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: 4, replica: 5
=====================================
Write number: 336
Temperature: 0.983333
Total energy: -1076.622987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.622987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.327767 (E_RNA)
where:
Base-Base interactions energy: -781.102
where: short stacking energy: -295.513
Base-Backbone interact. energy: -0.735
local terms energy: -295.490645
where:
bonds (distance) C4'-P energy: -48.949
bonds (distance) P-C4' energy: -52.861
flat angles C4'-P-C4' energy: -69.494
flat angles P-C4'-P energy: -46.222
tors. eta vs tors. theta energy: -77.965
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: 1
=====================================
Write number: 336
Temperature: 1.044444
Total energy: -1031.680099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.680099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.697589 (E_RNA)
where:
Base-Base interactions energy: -743.678
where: short stacking energy: -286.281
Base-Backbone interact. energy: 0.743
local terms energy: -290.763348
where:
bonds (distance) C4'-P energy: -53.028
bonds (distance) P-C4' energy: -55.697
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -35.782
tors. eta vs tors. theta energy: -79.442
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 336
Temperature: 1.105556
Total energy: -989.756428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.756428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.176336 (E_RNA)
where:
Base-Base interactions energy: -723.907
where: short stacking energy: -285.697
Base-Backbone interact. energy: -1.793
local terms energy: -273.476567
where:
bonds (distance) C4'-P energy: -43.280
bonds (distance) P-C4' energy: -50.075
flat angles C4'-P-C4' energy: -63.947
flat angles P-C4'-P energy: -36.907
tors. eta vs tors. theta energy: -79.267
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: 2
=====================================
Write number: 336
Temperature: 1.166667
Total energy: -964.359144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.359144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.280072 (E_RNA)
where:
Base-Base interactions energy: -698.302
where: short stacking energy: -257.218
Base-Backbone interact. energy: -1.456
local terms energy: -265.522570
where:
bonds (distance) C4'-P energy: -45.078
bonds (distance) P-C4' energy: -55.957
flat angles C4'-P-C4' energy: -55.200
flat angles P-C4'-P energy: -39.372
tors. eta vs tors. theta energy: -69.915
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: 8, replica: 10
=====================================
Write number: 336
Temperature: 1.227778
Total energy: -914.028830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.028830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.870109 (E_RNA)
where:
Base-Base interactions energy: -681.329
where: short stacking energy: -258.654
Base-Backbone interact. energy: 0.374
local terms energy: -238.915579
where:
bonds (distance) C4'-P energy: -45.077
bonds (distance) P-C4' energy: -44.201
flat angles C4'-P-C4' energy: -53.186
flat angles P-C4'-P energy: -27.957
tors. eta vs tors. theta energy: -68.494
Dist. restrs. and SS energy: 5.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 336
Temperature: 1.288889
Total energy: -873.285994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.285994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.385101 (E_RNA)
where:
Base-Base interactions energy: -625.267
where: short stacking energy: -225.197
Base-Backbone interact. energy: 1.383
local terms energy: -257.501564
where:
bonds (distance) C4'-P energy: -51.886
bonds (distance) P-C4' energy: -58.125
flat angles C4'-P-C4' energy: -54.013
flat angles P-C4'-P energy: -35.809
tors. eta vs tors. theta energy: -57.669
Dist. restrs. and SS energy: 8.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -849.333795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.333795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.146878 (E_RNA)
where:
Base-Base interactions energy: -605.395
where: short stacking energy: -231.316
Base-Backbone interact. energy: 2.323
local terms energy: -253.074303
where:
bonds (distance) C4'-P energy: -47.494
bonds (distance) P-C4' energy: -45.680
flat angles C4'-P-C4' energy: -53.150
flat angles P-C4'-P energy: -40.861
tors. eta vs tors. theta energy: -65.890
Dist. restrs. and SS energy: 6.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 337
Temperature: 0.800000
Total energy: -1175.380931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.380931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.520361 (E_RNA)
where:
Base-Base interactions energy: -853.316
where: short stacking energy: -315.662
Base-Backbone interact. energy: -1.309
local terms energy: -320.895773
where:
bonds (distance) C4'-P energy: -59.821
bonds (distance) P-C4' energy: -64.654
flat angles C4'-P-C4' energy: -64.399
flat angles P-C4'-P energy: -47.829
tors. eta vs tors. theta energy: -84.193
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 337
Temperature: 0.861111
Total energy: -1129.208645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.208645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.910983 (E_RNA)
where:
Base-Base interactions energy: -792.263
where: short stacking energy: -308.200
Base-Backbone interact. energy: 2.795
local terms energy: -340.442695
where:
bonds (distance) C4'-P energy: -61.643
bonds (distance) P-C4' energy: -69.045
flat angles C4'-P-C4' energy: -69.356
flat angles P-C4'-P energy: -52.043
tors. eta vs tors. theta energy: -88.355
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 337
Temperature: 0.922222
Total energy: -1084.555402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.555402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.314696 (E_RNA)
where:
Base-Base interactions energy: -790.226
where: short stacking energy: -308.675
Base-Backbone interact. energy: 1.273
local terms energy: -296.361857
where:
bonds (distance) C4'-P energy: -48.960
bonds (distance) P-C4' energy: -59.676
flat angles C4'-P-C4' energy: -64.243
flat angles P-C4'-P energy: -41.233
tors. eta vs tors. theta energy: -82.249
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 337
Temperature: 0.983333
Total energy: -1079.473974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.473974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.053663 (E_RNA)
where:
Base-Base interactions energy: -792.397
where: short stacking energy: -306.842
Base-Backbone interact. energy: -1.268
local terms energy: -286.388966
where:
bonds (distance) C4'-P energy: -48.526
bonds (distance) P-C4' energy: -52.825
flat angles C4'-P-C4' energy: -64.026
flat angles P-C4'-P energy: -43.194
tors. eta vs tors. theta energy: -77.818
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 337
Temperature: 1.044444
Total energy: -1023.982766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.982766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.819077 (E_RNA)
where:
Base-Base interactions energy: -731.940
where: short stacking energy: -273.026
Base-Backbone interact. energy: -2.918
local terms energy: -289.961221
where:
bonds (distance) C4'-P energy: -57.483
bonds (distance) P-C4' energy: -53.662
flat angles C4'-P-C4' energy: -63.286
flat angles P-C4'-P energy: -36.409
tors. eta vs tors. theta energy: -79.121
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: 6, replica: 3
=====================================
Write number: 337
Temperature: 1.105556
Total energy: -966.896789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.896789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.296807 (E_RNA)
where:
Base-Base interactions energy: -691.886
where: short stacking energy: -272.855
Base-Backbone interact. energy: -2.145
local terms energy: -275.266071
where:
bonds (distance) C4'-P energy: -53.557
bonds (distance) P-C4' energy: -46.621
flat angles C4'-P-C4' energy: -57.771
flat angles P-C4'-P energy: -42.465
tors. eta vs tors. theta energy: -74.852
Dist. restrs. and SS energy: 2.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 337
Temperature: 1.166667
Total energy: -980.089184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.089184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.062280 (E_RNA)
where:
Base-Base interactions energy: -716.056
where: short stacking energy: -264.033
Base-Backbone interact. energy: -0.685
local terms energy: -264.321059
where:
bonds (distance) C4'-P energy: -48.634
bonds (distance) P-C4' energy: -50.215
flat angles C4'-P-C4' energy: -53.200
flat angles P-C4'-P energy: -40.667
tors. eta vs tors. theta energy: -71.605
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: 8, replica: 10
=====================================
Write number: 337
Temperature: 1.227778
Total energy: -931.343020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.343020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.327921 (E_RNA)
where:
Base-Base interactions energy: -675.971
where: short stacking energy: -261.983
Base-Backbone interact. energy: -2.019
local terms energy: -259.337934
where:
bonds (distance) C4'-P energy: -48.909
bonds (distance) P-C4' energy: -48.138
flat angles C4'-P-C4' energy: -59.392
flat angles P-C4'-P energy: -34.923
tors. eta vs tors. theta energy: -67.976
Dist. restrs. and SS energy: 5.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 337
Temperature: 1.288889
Total energy: -865.197439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.197439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.719936 (E_RNA)
where:
Base-Base interactions energy: -629.630
where: short stacking energy: -241.271
Base-Backbone interact. energy: 1.400
local terms energy: -239.489143
where:
bonds (distance) C4'-P energy: -42.050
bonds (distance) P-C4' energy: -46.542
flat angles C4'-P-C4' energy: -52.975
flat angles P-C4'-P energy: -26.039
tors. eta vs tors. theta energy: -71.882
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -829.834014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.834014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.596523 (E_RNA)
where:
Base-Base interactions energy: -624.064
where: short stacking energy: -237.478
Base-Backbone interact. energy: 0.177
local terms energy: -221.709558
where:
bonds (distance) C4'-P energy: -36.286
bonds (distance) P-C4' energy: -46.582
flat angles C4'-P-C4' energy: -48.297
flat angles P-C4'-P energy: -29.938
tors. eta vs tors. theta energy: -60.606
Dist. restrs. and SS energy: 15.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 338
Temperature: 0.800000
Total energy: -1170.207783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.207783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.728916 (E_RNA)
where:
Base-Base interactions energy: -847.942
where: short stacking energy: -311.708
Base-Backbone interact. energy: -1.652
local terms energy: -321.135546
where:
bonds (distance) C4'-P energy: -55.666
bonds (distance) P-C4' energy: -65.007
flat angles C4'-P-C4' energy: -71.672
flat angles P-C4'-P energy: -43.297
tors. eta vs tors. theta energy: -85.493
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 338
Temperature: 0.861111
Total energy: -1135.145141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.145141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.671276 (E_RNA)
where:
Base-Base interactions energy: -801.044
where: short stacking energy: -315.843
Base-Backbone interact. energy: 0.157
local terms energy: -334.784352
where:
bonds (distance) C4'-P energy: -59.376
bonds (distance) P-C4' energy: -65.284
flat angles C4'-P-C4' energy: -72.141
flat angles P-C4'-P energy: -50.219
tors. eta vs tors. theta energy: -87.764
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 338
Temperature: 0.922222
Total energy: -1097.041028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.041028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.151556 (E_RNA)
where:
Base-Base interactions energy: -795.650
where: short stacking energy: -286.614
Base-Backbone interact. energy: -1.327
local terms energy: -301.174197
where:
bonds (distance) C4'-P energy: -53.047
bonds (distance) P-C4' energy: -63.856
flat angles C4'-P-C4' energy: -64.286
flat angles P-C4'-P energy: -39.239
tors. eta vs tors. theta energy: -80.746
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: 4, replica: 5
=====================================
Write number: 338
Temperature: 0.983333
Total energy: -1048.713904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.713904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.423622 (E_RNA)
where:
Base-Base interactions energy: -735.578
where: short stacking energy: -286.424
Base-Backbone interact. energy: -2.094
local terms energy: -311.751759
where:
bonds (distance) C4'-P energy: -53.109
bonds (distance) P-C4' energy: -62.473
flat angles C4'-P-C4' energy: -66.271
flat angles P-C4'-P energy: -50.418
tors. eta vs tors. theta energy: -79.481
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 338
Temperature: 1.044444
Total energy: -1026.902241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.902241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.830465 (E_RNA)
where:
Base-Base interactions energy: -752.893
where: short stacking energy: -281.104
Base-Backbone interact. energy: 1.151
local terms energy: -276.088723
where:
bonds (distance) C4'-P energy: -49.815
bonds (distance) P-C4' energy: -54.044
flat angles C4'-P-C4' energy: -61.814
flat angles P-C4'-P energy: -38.755
tors. eta vs tors. theta energy: -71.661
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 338
Temperature: 1.105556
Total energy: -975.627855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.627855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.399116 (E_RNA)
where:
Base-Base interactions energy: -709.200
where: short stacking energy: -268.566
Base-Backbone interact. energy: -0.975
local terms energy: -266.224848
where:
bonds (distance) C4'-P energy: -45.571
bonds (distance) P-C4' energy: -56.024
flat angles C4'-P-C4' energy: -51.976
flat angles P-C4'-P energy: -40.655
tors. eta vs tors. theta energy: -71.998
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 338
Temperature: 1.166667
Total energy: -957.766029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.766029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.941959 (E_RNA)
where:
Base-Base interactions energy: -679.369
where: short stacking energy: -255.339
Base-Backbone interact. energy: -0.977
local terms energy: -286.596538
where:
bonds (distance) C4'-P energy: -49.606
bonds (distance) P-C4' energy: -59.938
flat angles C4'-P-C4' energy: -57.749
flat angles P-C4'-P energy: -43.719
tors. eta vs tors. theta energy: -75.583
Dist. restrs. and SS energy: 9.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 338
Temperature: 1.227778
Total energy: -919.187172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.187172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.106258 (E_RNA)
where:
Base-Base interactions energy: -680.729
where: short stacking energy: -259.919
Base-Backbone interact. energy: -0.906
local terms energy: -239.470546
where:
bonds (distance) C4'-P energy: -56.447
bonds (distance) P-C4' energy: -31.891
flat angles C4'-P-C4' energy: -53.610
flat angles P-C4'-P energy: -31.765
tors. eta vs tors. theta energy: -65.758
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: 8
=====================================
Write number: 338
Temperature: 1.288889
Total energy: -841.334460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.334460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.979715 (E_RNA)
where:
Base-Base interactions energy: -593.406
where: short stacking energy: -225.674
Base-Backbone interact. energy: 0.115
local terms energy: -254.688738
where:
bonds (distance) C4'-P energy: -60.559
bonds (distance) P-C4' energy: -36.447
flat angles C4'-P-C4' energy: -56.457
flat angles P-C4'-P energy: -31.672
tors. eta vs tors. theta energy: -69.553
Dist. restrs. and SS energy: 6.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -829.583122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.583122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.104340 (E_RNA)
where:
Base-Base interactions energy: -612.228
where: short stacking energy: -229.372
Base-Backbone interact. energy: -0.441
local terms energy: -220.435430
where:
bonds (distance) C4'-P energy: -48.031
bonds (distance) P-C4' energy: -38.339
flat angles C4'-P-C4' energy: -39.407
flat angles P-C4'-P energy: -33.092
tors. eta vs tors. theta energy: -61.567
Dist. restrs. and SS energy: 3.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 339
Temperature: 0.800000
Total energy: -1160.706286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.706286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.436540 (E_RNA)
where:
Base-Base interactions energy: -845.006
where: short stacking energy: -315.395
Base-Backbone interact. energy: -0.521
local terms energy: -315.909040
where:
bonds (distance) C4'-P energy: -59.920
bonds (distance) P-C4' energy: -66.360
flat angles C4'-P-C4' energy: -62.267
flat angles P-C4'-P energy: -39.167
tors. eta vs tors. theta energy: -88.194
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: 4
=====================================
Write number: 339
Temperature: 0.861111
Total energy: -1104.210253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.210253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.935822 (E_RNA)
where:
Base-Base interactions energy: -801.796
where: short stacking energy: -307.259
Base-Backbone interact. energy: -1.296
local terms energy: -302.843746
where:
bonds (distance) C4'-P energy: -64.255
bonds (distance) P-C4' energy: -57.118
flat angles C4'-P-C4' energy: -61.072
flat angles P-C4'-P energy: -35.816
tors. eta vs tors. theta energy: -84.582
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 339
Temperature: 0.922222
Total energy: -1104.476313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.476313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.061378 (E_RNA)
where:
Base-Base interactions energy: -797.222
where: short stacking energy: -293.901
Base-Backbone interact. energy: -1.066
local terms energy: -306.772898
where:
bonds (distance) C4'-P energy: -53.427
bonds (distance) P-C4' energy: -54.524
flat angles C4'-P-C4' energy: -65.792
flat angles P-C4'-P energy: -51.743
tors. eta vs tors. theta energy: -81.288
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 339
Temperature: 0.983333
Total energy: -1029.827393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.827393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.479532 (E_RNA)
where:
Base-Base interactions energy: -749.115
where: short stacking energy: -293.107
Base-Backbone interact. energy: -1.148
local terms energy: -283.216698
where:
bonds (distance) C4'-P energy: -58.477
bonds (distance) P-C4' energy: -53.521
flat angles C4'-P-C4' energy: -50.305
flat angles P-C4'-P energy: -40.135
tors. eta vs tors. theta energy: -80.779
Dist. restrs. and SS energy: 3.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 339
Temperature: 1.044444
Total energy: -1033.183377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.183377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.649858 (E_RNA)
where:
Base-Base interactions energy: -732.490
where: short stacking energy: -269.252
Base-Backbone interact. energy: -1.869
local terms energy: -300.291127
where:
bonds (distance) C4'-P energy: -53.536
bonds (distance) P-C4' energy: -51.255
flat angles C4'-P-C4' energy: -67.264
flat angles P-C4'-P energy: -46.644
tors. eta vs tors. theta energy: -81.591
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: 6, replica: 2
=====================================
Write number: 339
Temperature: 1.105556
Total energy: -981.739058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.739058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.710364 (E_RNA)
where:
Base-Base interactions energy: -717.199
where: short stacking energy: -272.868
Base-Backbone interact. energy: -0.988
local terms energy: -269.523529
where:
bonds (distance) C4'-P energy: -44.423
bonds (distance) P-C4' energy: -57.060
flat angles C4'-P-C4' energy: -54.382
flat angles P-C4'-P energy: -37.926
tors. eta vs tors. theta energy: -75.733
Dist. restrs. and SS energy: 5.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 339
Temperature: 1.166667
Total energy: -950.251564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.251564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.026603 (E_RNA)
where:
Base-Base interactions energy: -688.778
where: short stacking energy: -274.053
Base-Backbone interact. energy: -2.220
local terms energy: -268.028732
where:
bonds (distance) C4'-P energy: -46.058
bonds (distance) P-C4' energy: -45.356
flat angles C4'-P-C4' energy: -53.309
flat angles P-C4'-P energy: -41.992
tors. eta vs tors. theta energy: -81.314
Dist. restrs. and SS energy: 8.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 339
Temperature: 1.227778
Total energy: -919.041914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.041914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.917696 (E_RNA)
where:
Base-Base interactions energy: -699.228
where: short stacking energy: -270.478
Base-Backbone interact. energy: 1.376
local terms energy: -225.065924
where:
bonds (distance) C4'-P energy: -32.604
bonds (distance) P-C4' energy: -30.367
flat angles C4'-P-C4' energy: -52.022
flat angles P-C4'-P energy: -40.390
tors. eta vs tors. theta energy: -69.682
Dist. restrs. and SS energy: 3.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 339
Temperature: 1.288889
Total energy: -866.167984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.167984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.485129 (E_RNA)
where:
Base-Base interactions energy: -615.246
where: short stacking energy: -239.492
Base-Backbone interact. energy: 1.012
local terms energy: -258.250768
where:
bonds (distance) C4'-P energy: -40.989
bonds (distance) P-C4' energy: -54.206
flat angles C4'-P-C4' energy: -53.753
flat angles P-C4'-P energy: -39.786
tors. eta vs tors. theta energy: -69.517
Dist. restrs. and SS energy: 6.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -864.273986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.273986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.484828 (E_RNA)
where:
Base-Base interactions energy: -608.765
where: short stacking energy: -237.916
Base-Backbone interact. energy: -1.087
local terms energy: -266.632371
where:
bonds (distance) C4'-P energy: -47.566
bonds (distance) P-C4' energy: -50.078
flat angles C4'-P-C4' energy: -62.849
flat angles P-C4'-P energy: -37.139
tors. eta vs tors. theta energy: -69.000
Dist. restrs. and SS energy: 12.211 (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: 4
=====================================
Write number: 340
Temperature: 0.800000
Total energy: -1135.894486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.894486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.234924 (E_RNA)
where:
Base-Base interactions energy: -804.442
where: short stacking energy: -316.994
Base-Backbone interact. energy: -1.106
local terms energy: -330.686521
where:
bonds (distance) C4'-P energy: -60.113
bonds (distance) P-C4' energy: -70.632
flat angles C4'-P-C4' energy: -69.922
flat angles P-C4'-P energy: -41.611
tors. eta vs tors. theta energy: -88.408
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 340
Temperature: 0.861111
Total energy: -1122.935395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.935395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.714020 (E_RNA)
where:
Base-Base interactions energy: -818.601
where: short stacking energy: -299.720
Base-Backbone interact. energy: -2.168
local terms energy: -302.945315
where:
bonds (distance) C4'-P energy: -56.776
bonds (distance) P-C4' energy: -63.497
flat angles C4'-P-C4' energy: -63.477
flat angles P-C4'-P energy: -39.282
tors. eta vs tors. theta energy: -79.913
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 340
Temperature: 0.922222
Total energy: -1105.277285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.277285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.095024 (E_RNA)
where:
Base-Base interactions energy: -780.588
where: short stacking energy: -302.010
Base-Backbone interact. energy: -1.406
local terms energy: -324.101123
where:
bonds (distance) C4'-P energy: -62.475
bonds (distance) P-C4' energy: -62.447
flat angles C4'-P-C4' energy: -65.235
flat angles P-C4'-P energy: -50.486
tors. eta vs tors. theta energy: -83.457
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 340
Temperature: 0.983333
Total energy: -1028.730881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.730881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.089005 (E_RNA)
where:
Base-Base interactions energy: -734.236
where: short stacking energy: -289.280
Base-Backbone interact. energy: -0.456
local terms energy: -296.397772
where:
bonds (distance) C4'-P energy: -56.148
bonds (distance) P-C4' energy: -59.340
flat angles C4'-P-C4' energy: -62.691
flat angles P-C4'-P energy: -38.263
tors. eta vs tors. theta energy: -79.956
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: 5, replica: 5
=====================================
Write number: 340
Temperature: 1.044444
Total energy: -1037.002101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.002101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.441893 (E_RNA)
where:
Base-Base interactions energy: -743.139
where: short stacking energy: -278.110
Base-Backbone interact. energy: 0.054
local terms energy: -294.356707
where:
bonds (distance) C4'-P energy: -57.702
bonds (distance) P-C4' energy: -58.889
flat angles C4'-P-C4' energy: -61.749
flat angles P-C4'-P energy: -44.524
tors. eta vs tors. theta energy: -71.494
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 340
Temperature: 1.105556
Total energy: -973.310437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.310437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.021531 (E_RNA)
where:
Base-Base interactions energy: -700.417
where: short stacking energy: -264.639
Base-Backbone interact. energy: -1.088
local terms energy: -273.516311
where:
bonds (distance) C4'-P energy: -51.476
bonds (distance) P-C4' energy: -55.192
flat angles C4'-P-C4' energy: -57.692
flat angles P-C4'-P energy: -39.212
tors. eta vs tors. theta energy: -69.946
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 340
Temperature: 1.166667
Total energy: -955.247206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.247206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.506219 (E_RNA)
where:
Base-Base interactions energy: -708.402
where: short stacking energy: -272.958
Base-Backbone interact. energy: -3.314
local terms energy: -248.789443
where:
bonds (distance) C4'-P energy: -34.045
bonds (distance) P-C4' energy: -53.676
flat angles C4'-P-C4' energy: -52.613
flat angles P-C4'-P energy: -38.788
tors. eta vs tors. theta energy: -69.668
Dist. restrs. and SS energy: 5.259 (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: 10
=====================================
Write number: 340
Temperature: 1.227778
Total energy: -910.872300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.872300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.153094 (E_RNA)
where:
Base-Base interactions energy: -667.550
where: short stacking energy: -241.410
Base-Backbone interact. energy: -3.309
local terms energy: -243.293470
where:
bonds (distance) C4'-P energy: -49.184
bonds (distance) P-C4' energy: -40.740
flat angles C4'-P-C4' energy: -59.093
flat angles P-C4'-P energy: -37.431
tors. eta vs tors. theta energy: -56.846
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: 9, replica: 7
=====================================
Write number: 340
Temperature: 1.288889
Total energy: -880.509844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.509844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.640822 (E_RNA)
where:
Base-Base interactions energy: -651.113
where: short stacking energy: -248.725
Base-Backbone interact. energy: -0.705
local terms energy: -231.822601
where:
bonds (distance) C4'-P energy: -43.897
bonds (distance) P-C4' energy: -43.973
flat angles C4'-P-C4' energy: -51.871
flat angles P-C4'-P energy: -34.419
tors. eta vs tors. theta energy: -57.663
Dist. restrs. and SS energy: 3.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -830.096964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.096964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.812414 (E_RNA)
where:
Base-Base interactions energy: -594.016
where: short stacking energy: -220.282
Base-Backbone interact. energy: -2.172
local terms energy: -244.624282
where:
bonds (distance) C4'-P energy: -54.952
bonds (distance) P-C4' energy: -37.579
flat angles C4'-P-C4' energy: -51.946
flat angles P-C4'-P energy: -43.602
tors. eta vs tors. theta energy: -56.546
Dist. restrs. and SS energy: 10.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 341
Temperature: 0.800000
Total energy: -1151.247249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.247249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.667669 (E_RNA)
where:
Base-Base interactions energy: -823.039
where: short stacking energy: -329.122
Base-Backbone interact. energy: -0.617
local terms energy: -328.011371
where:
bonds (distance) C4'-P energy: -61.787
bonds (distance) P-C4' energy: -64.358
flat angles C4'-P-C4' energy: -69.976
flat angles P-C4'-P energy: -44.763
tors. eta vs tors. theta energy: -87.128
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 341
Temperature: 0.861111
Total energy: -1140.893680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.893680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.433846 (E_RNA)
where:
Base-Base interactions energy: -813.734
where: short stacking energy: -306.637
Base-Backbone interact. energy: 0.404
local terms energy: -328.104252
where:
bonds (distance) C4'-P energy: -58.451
bonds (distance) P-C4' energy: -66.481
flat angles C4'-P-C4' energy: -70.710
flat angles P-C4'-P energy: -45.190
tors. eta vs tors. theta energy: -87.272
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: 9
=====================================
Write number: 341
Temperature: 0.922222
Total energy: -1095.590321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.590321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.406113 (E_RNA)
where:
Base-Base interactions energy: -783.375
where: short stacking energy: -296.186
Base-Backbone interact. energy: -0.979
local terms energy: -312.052041
where:
bonds (distance) C4'-P energy: -48.531
bonds (distance) P-C4' energy: -67.465
flat angles C4'-P-C4' energy: -68.317
flat angles P-C4'-P energy: -46.111
tors. eta vs tors. theta energy: -81.629
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: 4, replica: 5
=====================================
Write number: 341
Temperature: 0.983333
Total energy: -1077.216134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.216134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.754948 (E_RNA)
where:
Base-Base interactions energy: -791.834
where: short stacking energy: -313.835
Base-Backbone interact. energy: -1.110
local terms energy: -284.810671
where:
bonds (distance) C4'-P energy: -49.962
bonds (distance) P-C4' energy: -62.595
flat angles C4'-P-C4' energy: -56.122
flat angles P-C4'-P energy: -36.437
tors. eta vs tors. theta energy: -79.694
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: 5, replica: 1
=====================================
Write number: 341
Temperature: 1.044444
Total energy: -999.449271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.449271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.336406 (E_RNA)
where:
Base-Base interactions energy: -724.344
where: short stacking energy: -272.399
Base-Backbone interact. energy: -1.270
local terms energy: -275.721585
where:
bonds (distance) C4'-P energy: -55.675
bonds (distance) P-C4' energy: -46.549
flat angles C4'-P-C4' energy: -60.071
flat angles P-C4'-P energy: -42.960
tors. eta vs tors. theta energy: -70.466
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 341
Temperature: 1.105556
Total energy: -976.923149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.923149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.821479 (E_RNA)
where:
Base-Base interactions energy: -709.581
where: short stacking energy: -265.860
Base-Backbone interact. energy: -1.319
local terms energy: -266.921822
where:
bonds (distance) C4'-P energy: -40.863
bonds (distance) P-C4' energy: -49.632
flat angles C4'-P-C4' energy: -61.013
flat angles P-C4'-P energy: -42.086
tors. eta vs tors. theta energy: -73.329
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 341
Temperature: 1.166667
Total energy: -969.298126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.298126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.731618 (E_RNA)
where:
Base-Base interactions energy: -696.233
where: short stacking energy: -258.255
Base-Backbone interact. energy: -3.508
local terms energy: -270.990539
where:
bonds (distance) C4'-P energy: -52.361
bonds (distance) P-C4' energy: -53.080
flat angles C4'-P-C4' energy: -51.979
flat angles P-C4'-P energy: -40.935
tors. eta vs tors. theta energy: -72.635
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 341
Temperature: 1.227778
Total energy: -907.609270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.609270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.503442 (E_RNA)
where:
Base-Base interactions energy: -659.876
where: short stacking energy: -253.584
Base-Backbone interact. energy: 1.833
local terms energy: -252.460415
where:
bonds (distance) C4'-P energy: -57.805
bonds (distance) P-C4' energy: -46.928
flat angles C4'-P-C4' energy: -55.477
flat angles P-C4'-P energy: -35.137
tors. eta vs tors. theta energy: -57.113
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: 9, replica: 7
=====================================
Write number: 341
Temperature: 1.288889
Total energy: -849.558211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.558211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.762238 (E_RNA)
where:
Base-Base interactions energy: -619.431
where: short stacking energy: -245.192
Base-Backbone interact. energy: 0.532
local terms energy: -231.863243
where:
bonds (distance) C4'-P energy: -42.486
bonds (distance) P-C4' energy: -49.248
flat angles C4'-P-C4' energy: -54.132
flat angles P-C4'-P energy: -29.920
tors. eta vs tors. theta energy: -56.078
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: 10, replica: 8
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -831.777577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.777577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.448791 (E_RNA)
where:
Base-Base interactions energy: -593.583
where: short stacking energy: -215.592
Base-Backbone interact. energy: 1.322
local terms energy: -242.188209
where:
bonds (distance) C4'-P energy: -46.888
bonds (distance) P-C4' energy: -42.628
flat angles C4'-P-C4' energy: -57.027
flat angles P-C4'-P energy: -35.174
tors. eta vs tors. theta energy: -60.471
Dist. restrs. and SS energy: 2.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 342
Temperature: 0.800000
Total energy: -1149.633421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.633421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.005323 (E_RNA)
where:
Base-Base interactions energy: -813.380
where: short stacking energy: -308.119
Base-Backbone interact. energy: -3.158
local terms energy: -333.466776
where:
bonds (distance) C4'-P energy: -66.337
bonds (distance) P-C4' energy: -63.104
flat angles C4'-P-C4' energy: -71.774
flat angles P-C4'-P energy: -45.426
tors. eta vs tors. theta energy: -86.826
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 342
Temperature: 0.861111
Total energy: -1116.125949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.125949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.455707 (E_RNA)
where:
Base-Base interactions energy: -794.109
where: short stacking energy: -309.452
Base-Backbone interact. energy: -0.969
local terms energy: -321.377230
where:
bonds (distance) C4'-P energy: -57.604
bonds (distance) P-C4' energy: -55.989
flat angles C4'-P-C4' energy: -70.660
flat angles P-C4'-P energy: -51.051
tors. eta vs tors. theta energy: -86.073
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 342
Temperature: 0.922222
Total energy: -1075.135962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.135962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.593788 (E_RNA)
where:
Base-Base interactions energy: -772.351
where: short stacking energy: -282.501
Base-Backbone interact. energy: -0.591
local terms energy: -303.651701
where:
bonds (distance) C4'-P energy: -59.551
bonds (distance) P-C4' energy: -58.305
flat angles C4'-P-C4' energy: -59.386
flat angles P-C4'-P energy: -45.922
tors. eta vs tors. theta energy: -80.489
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: 4, replica: 9
=====================================
Write number: 342
Temperature: 0.983333
Total energy: -1065.471724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.471724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.077041 (E_RNA)
where:
Base-Base interactions energy: -774.245
where: short stacking energy: -293.449
Base-Backbone interact. energy: -0.231
local terms energy: -291.600929
where:
bonds (distance) C4'-P energy: -57.329
bonds (distance) P-C4' energy: -48.313
flat angles C4'-P-C4' energy: -60.148
flat angles P-C4'-P energy: -50.322
tors. eta vs tors. theta energy: -75.489
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: 5, replica: 1
=====================================
Write number: 342
Temperature: 1.044444
Total energy: -1019.448599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.448599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.371070 (E_RNA)
where:
Base-Base interactions energy: -720.169
where: short stacking energy: -288.135
Base-Backbone interact. energy: -3.017
local terms energy: -298.184795
where:
bonds (distance) C4'-P energy: -58.239
bonds (distance) P-C4' energy: -59.887
flat angles C4'-P-C4' energy: -65.128
flat angles P-C4'-P energy: -36.985
tors. eta vs tors. theta energy: -77.945
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: 6, replica: 2
=====================================
Write number: 342
Temperature: 1.105556
Total energy: -1007.993891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.993891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.187171 (E_RNA)
where:
Base-Base interactions energy: -737.370
where: short stacking energy: -275.064
Base-Backbone interact. energy: -1.021
local terms energy: -271.795636
where:
bonds (distance) C4'-P energy: -44.424
bonds (distance) P-C4' energy: -47.327
flat angles C4'-P-C4' energy: -58.220
flat angles P-C4'-P energy: -43.413
tors. eta vs tors. theta energy: -78.412
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 342
Temperature: 1.166667
Total energy: -934.431248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.431248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.751127 (E_RNA)
where:
Base-Base interactions energy: -679.586
where: short stacking energy: -258.942
Base-Backbone interact. energy: -0.663
local terms energy: -260.502388
where:
bonds (distance) C4'-P energy: -40.334
bonds (distance) P-C4' energy: -47.939
flat angles C4'-P-C4' energy: -62.397
flat angles P-C4'-P energy: -40.037
tors. eta vs tors. theta energy: -69.795
Dist. restrs. and SS energy: 6.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 342
Temperature: 1.227778
Total energy: -926.021320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.021320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.153482 (E_RNA)
where:
Base-Base interactions energy: -676.610
where: short stacking energy: -256.917
Base-Backbone interact. energy: 0.616
local terms energy: -252.158955
where:
bonds (distance) C4'-P energy: -46.360
bonds (distance) P-C4' energy: -43.858
flat angles C4'-P-C4' energy: -55.541
flat angles P-C4'-P energy: -37.683
tors. eta vs tors. theta energy: -68.717
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 342
Temperature: 1.288889
Total energy: -862.261441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.261441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.431120 (E_RNA)
where:
Base-Base interactions energy: -617.648
where: short stacking energy: -238.040
Base-Backbone interact. energy: -0.390
local terms energy: -250.392809
where:
bonds (distance) C4'-P energy: -41.548
bonds (distance) P-C4' energy: -53.680
flat angles C4'-P-C4' energy: -49.792
flat angles P-C4'-P energy: -39.374
tors. eta vs tors. theta energy: -65.999
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: 342
Temperature: 1.350000
Total energy: -853.804302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.804302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.198894 (E_RNA)
where:
Base-Base interactions energy: -620.080
where: short stacking energy: -239.345
Base-Backbone interact. energy: -3.147
local terms energy: -234.971986
where:
bonds (distance) C4'-P energy: -41.293
bonds (distance) P-C4' energy: -48.456
flat angles C4'-P-C4' energy: -51.845
flat angles P-C4'-P energy: -32.509
tors. eta vs tors. theta energy: -60.869
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: 1, replica: 6
=====================================
Write number: 343
Temperature: 0.800000
Total energy: -1144.841197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.841197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.252157 (E_RNA)
where:
Base-Base interactions energy: -820.757
where: short stacking energy: -311.564
Base-Backbone interact. energy: -2.105
local terms energy: -322.389754
where:
bonds (distance) C4'-P energy: -59.133
bonds (distance) P-C4' energy: -62.530
flat angles C4'-P-C4' energy: -68.088
flat angles P-C4'-P energy: -42.449
tors. eta vs tors. theta energy: -90.189
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 343
Temperature: 0.861111
Total energy: -1103.999451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.999451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.563734 (E_RNA)
where:
Base-Base interactions energy: -796.046
where: short stacking energy: -295.783
Base-Backbone interact. energy: -0.428
local terms energy: -308.089924
where:
bonds (distance) C4'-P energy: -63.770
bonds (distance) P-C4' energy: -63.444
flat angles C4'-P-C4' energy: -61.592
flat angles P-C4'-P energy: -42.158
tors. eta vs tors. theta energy: -77.126
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: 5
=====================================
Write number: 343
Temperature: 0.922222
Total energy: -1095.318570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.318570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.683426 (E_RNA)
where:
Base-Base interactions energy: -772.917
where: short stacking energy: -294.824
Base-Backbone interact. energy: -0.804
local terms energy: -321.962297
where:
bonds (distance) C4'-P energy: -59.671
bonds (distance) P-C4' energy: -68.420
flat angles C4'-P-C4' energy: -62.716
flat angles P-C4'-P energy: -45.094
tors. eta vs tors. theta energy: -86.062
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 343
Temperature: 0.983333
Total energy: -1083.390238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.390238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.015946 (E_RNA)
where:
Base-Base interactions energy: -775.851
where: short stacking energy: -296.291
Base-Backbone interact. energy: -2.216
local terms energy: -305.948690
where:
bonds (distance) C4'-P energy: -45.347
bonds (distance) P-C4' energy: -53.980
flat angles C4'-P-C4' energy: -72.418
flat angles P-C4'-P energy: -47.673
tors. eta vs tors. theta energy: -86.529
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 343
Temperature: 1.044444
Total energy: -1012.945487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.945487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.068995 (E_RNA)
where:
Base-Base interactions energy: -714.885
where: short stacking energy: -268.655
Base-Backbone interact. energy: -1.086
local terms energy: -299.098292
where:
bonds (distance) C4'-P energy: -57.681
bonds (distance) P-C4' energy: -63.049
flat angles C4'-P-C4' energy: -64.046
flat angles P-C4'-P energy: -39.087
tors. eta vs tors. theta energy: -75.235
Dist. restrs. and SS energy: 2.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 343
Temperature: 1.105556
Total energy: -1024.331934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.331934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.367421 (E_RNA)
where:
Base-Base interactions energy: -734.382
where: short stacking energy: -282.244
Base-Backbone interact. energy: -1.474
local terms energy: -289.511118
where:
bonds (distance) C4'-P energy: -60.260
bonds (distance) P-C4' energy: -55.407
flat angles C4'-P-C4' energy: -56.815
flat angles P-C4'-P energy: -44.797
tors. eta vs tors. theta energy: -72.231
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 343
Temperature: 1.166667
Total energy: -951.724180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.724180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.247772 (E_RNA)
where:
Base-Base interactions energy: -682.269
where: short stacking energy: -256.111
Base-Backbone interact. energy: 1.091
local terms energy: -275.069749
where:
bonds (distance) C4'-P energy: -54.299
bonds (distance) P-C4' energy: -52.638
flat angles C4'-P-C4' energy: -58.711
flat angles P-C4'-P energy: -40.026
tors. eta vs tors. theta energy: -69.395
Dist. restrs. and SS energy: 4.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 343
Temperature: 1.227778
Total energy: -956.016416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.016416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.478208 (E_RNA)
where:
Base-Base interactions energy: -709.028
where: short stacking energy: -263.960
Base-Backbone interact. energy: -2.667
local terms energy: -245.783360
where:
bonds (distance) C4'-P energy: -49.921
bonds (distance) P-C4' energy: -38.043
flat angles C4'-P-C4' energy: -45.297
flat angles P-C4'-P energy: -42.110
tors. eta vs tors. theta energy: -70.412
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: 343
Temperature: 1.288889
Total energy: -860.224233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.224233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.125137 (E_RNA)
where:
Base-Base interactions energy: -615.215
where: short stacking energy: -240.725
Base-Backbone interact. energy: 0.064
local terms energy: -259.974494
where:
bonds (distance) C4'-P energy: -48.129
bonds (distance) P-C4' energy: -55.273
flat angles C4'-P-C4' energy: -52.589
flat angles P-C4'-P energy: -36.113
tors. eta vs tors. theta energy: -67.870
Dist. restrs. and SS energy: 14.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -824.044263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.044263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.592225 (E_RNA)
where:
Base-Base interactions energy: -603.438
where: short stacking energy: -237.790
Base-Backbone interact. energy: -0.084
local terms energy: -228.070104
where:
bonds (distance) C4'-P energy: -26.529
bonds (distance) P-C4' energy: -44.019
flat angles C4'-P-C4' energy: -44.637
flat angles P-C4'-P energy: -42.959
tors. eta vs tors. theta energy: -69.926
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: 6
=====================================
Write number: 344
Temperature: 0.800000
Total energy: -1138.230079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.230079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.282118 (E_RNA)
where:
Base-Base interactions energy: -818.763
where: short stacking energy: -309.730
Base-Backbone interact. energy: -1.114
local terms energy: -319.405539
where:
bonds (distance) C4'-P energy: -60.794
bonds (distance) P-C4' energy: -59.314
flat angles C4'-P-C4' energy: -63.298
flat angles P-C4'-P energy: -48.931
tors. eta vs tors. theta energy: -87.069
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 344
Temperature: 0.861111
Total energy: -1112.381603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.381603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.055394 (E_RNA)
where:
Base-Base interactions energy: -798.689
where: short stacking energy: -314.968
Base-Backbone interact. energy: -1.438
local terms energy: -312.927912
where:
bonds (distance) C4'-P energy: -60.325
bonds (distance) P-C4' energy: -62.149
flat angles C4'-P-C4' energy: -66.068
flat angles P-C4'-P energy: -43.144
tors. eta vs tors. theta energy: -81.242
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: 5
=====================================
Write number: 344
Temperature: 0.922222
Total energy: -1099.098450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.098450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.770457 (E_RNA)
where:
Base-Base interactions energy: -806.957
where: short stacking energy: -312.150
Base-Backbone interact. energy: 0.071
local terms energy: -292.885023
where:
bonds (distance) C4'-P energy: -53.621
bonds (distance) P-C4' energy: -47.682
flat angles C4'-P-C4' energy: -63.609
flat angles P-C4'-P energy: -44.247
tors. eta vs tors. theta energy: -83.726
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: 9
=====================================
Write number: 344
Temperature: 0.983333
Total energy: -1078.228447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.228447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.618382 (E_RNA)
where:
Base-Base interactions energy: -776.033
where: short stacking energy: -297.669
Base-Backbone interact. energy: -0.516
local terms energy: -302.069635
where:
bonds (distance) C4'-P energy: -57.577
bonds (distance) P-C4' energy: -52.965
flat angles C4'-P-C4' energy: -66.129
flat angles P-C4'-P energy: -44.564
tors. eta vs tors. theta energy: -80.834
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 344
Temperature: 1.044444
Total energy: -991.760887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.760887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.815404 (E_RNA)
where:
Base-Base interactions energy: -737.514
where: short stacking energy: -278.401
Base-Backbone interact. energy: 3.490
local terms energy: -261.791480
where:
bonds (distance) C4'-P energy: -62.988
bonds (distance) P-C4' energy: -55.195
flat angles C4'-P-C4' energy: -46.838
flat angles P-C4'-P energy: -29.356
tors. eta vs tors. theta energy: -67.414
Dist. restrs. and SS energy: 4.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 344
Temperature: 1.105556
Total energy: -991.255704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.255704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.108781 (E_RNA)
where:
Base-Base interactions energy: -712.163
where: short stacking energy: -271.569
Base-Backbone interact. energy: -1.132
local terms energy: -278.813578
where:
bonds (distance) C4'-P energy: -49.964
bonds (distance) P-C4' energy: -52.421
flat angles C4'-P-C4' energy: -66.029
flat angles P-C4'-P energy: -36.169
tors. eta vs tors. theta energy: -74.231
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: 7, replica: 3
=====================================
Write number: 344
Temperature: 1.166667
Total energy: -943.254006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.254006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.072316 (E_RNA)
where:
Base-Base interactions energy: -697.935
where: short stacking energy: -265.473
Base-Backbone interact. energy: -2.110
local terms energy: -251.026974
where:
bonds (distance) C4'-P energy: -48.220
bonds (distance) P-C4' energy: -46.112
flat angles C4'-P-C4' energy: -51.823
flat angles P-C4'-P energy: -27.009
tors. eta vs tors. theta energy: -77.862
Dist. restrs. and SS energy: 7.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 344
Temperature: 1.227778
Total energy: -908.408767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.408767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.614681 (E_RNA)
where:
Base-Base interactions energy: -677.463
where: short stacking energy: -266.546
Base-Backbone interact. energy: 0.756
local terms energy: -239.907688
where:
bonds (distance) C4'-P energy: -45.970
bonds (distance) P-C4' energy: -45.819
flat angles C4'-P-C4' energy: -53.245
flat angles P-C4'-P energy: -30.949
tors. eta vs tors. theta energy: -63.924
Dist. restrs. and SS energy: 8.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 344
Temperature: 1.288889
Total energy: -872.962214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.962214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.656554 (E_RNA)
where:
Base-Base interactions energy: -638.176
where: short stacking energy: -249.455
Base-Backbone interact. energy: 2.947
local terms energy: -241.427629
where:
bonds (distance) C4'-P energy: -40.688
bonds (distance) P-C4' energy: -45.562
flat angles C4'-P-C4' energy: -56.121
flat angles P-C4'-P energy: -37.758
tors. eta vs tors. theta energy: -61.299
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: 10, replica: 7
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -821.549875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.549875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.025048 (E_RNA)
where:
Base-Base interactions energy: -596.886
where: short stacking energy: -219.052
Base-Backbone interact. energy: 0.733
local terms energy: -237.871417
where:
bonds (distance) C4'-P energy: -48.731
bonds (distance) P-C4' energy: -44.637
flat angles C4'-P-C4' energy: -53.601
flat angles P-C4'-P energy: -34.756
tors. eta vs tors. theta energy: -56.147
Dist. restrs. and SS energy: 12.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 345
Temperature: 0.800000
Total energy: -1147.438716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.438716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.638223 (E_RNA)
where:
Base-Base interactions energy: -819.538
where: short stacking energy: -314.053
Base-Backbone interact. energy: -1.416
local terms energy: -326.683337
where:
bonds (distance) C4'-P energy: -62.971
bonds (distance) P-C4' energy: -58.592
flat angles C4'-P-C4' energy: -71.804
flat angles P-C4'-P energy: -45.047
tors. eta vs tors. theta energy: -88.269
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 345
Temperature: 0.861111
Total energy: -1126.460673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.460673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.999975 (E_RNA)
where:
Base-Base interactions energy: -797.534
where: short stacking energy: -304.947
Base-Backbone interact. energy: -3.009
local terms energy: -326.456715
where:
bonds (distance) C4'-P energy: -58.442
bonds (distance) P-C4' energy: -59.944
flat angles C4'-P-C4' energy: -72.832
flat angles P-C4'-P energy: -50.013
tors. eta vs tors. theta energy: -85.225
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: 5
=====================================
Write number: 345
Temperature: 0.922222
Total energy: -1095.938723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.938723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.441179 (E_RNA)
where:
Base-Base interactions energy: -783.289
where: short stacking energy: -301.159
Base-Backbone interact. energy: -1.557
local terms energy: -312.595158
where:
bonds (distance) C4'-P energy: -56.431
bonds (distance) P-C4' energy: -56.551
flat angles C4'-P-C4' energy: -63.400
flat angles P-C4'-P energy: -48.774
tors. eta vs tors. theta energy: -87.440
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: 4, replica: 9
=====================================
Write number: 345
Temperature: 0.983333
Total energy: -1072.524175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.524175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.645549 (E_RNA)
where:
Base-Base interactions energy: -776.030
where: short stacking energy: -302.775
Base-Backbone interact. energy: -1.859
local terms energy: -295.757132
where:
bonds (distance) C4'-P energy: -57.519
bonds (distance) P-C4' energy: -60.901
flat angles C4'-P-C4' energy: -64.796
flat angles P-C4'-P energy: -30.177
tors. eta vs tors. theta energy: -82.364
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: 5, replica: 1
=====================================
Write number: 345
Temperature: 1.044444
Total energy: -1016.698794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.698794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.331562 (E_RNA)
where:
Base-Base interactions energy: -729.185
where: short stacking energy: -281.506
Base-Backbone interact. energy: -1.692
local terms energy: -287.454508
where:
bonds (distance) C4'-P energy: -50.965
bonds (distance) P-C4' energy: -57.389
flat angles C4'-P-C4' energy: -63.623
flat angles P-C4'-P energy: -39.526
tors. eta vs tors. theta energy: -75.951
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: 6, replica: 3
=====================================
Write number: 345
Temperature: 1.105556
Total energy: -1001.350101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.350101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.638699 (E_RNA)
where:
Base-Base interactions energy: -721.354
where: short stacking energy: -268.637
Base-Backbone interact. energy: -0.623
local terms energy: -284.661730
where:
bonds (distance) C4'-P energy: -53.135
bonds (distance) P-C4' energy: -52.303
flat angles C4'-P-C4' energy: -59.837
flat angles P-C4'-P energy: -46.231
tors. eta vs tors. theta energy: -73.156
Dist. restrs. and SS energy: 5.289 (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: 2
=====================================
Write number: 345
Temperature: 1.166667
Total energy: -972.116642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.116642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.650726 (E_RNA)
where:
Base-Base interactions energy: -713.288
where: short stacking energy: -263.107
Base-Backbone interact. energy: -2.429
local terms energy: -256.933213
where:
bonds (distance) C4'-P energy: -37.283
bonds (distance) P-C4' energy: -55.210
flat angles C4'-P-C4' energy: -59.966
flat angles P-C4'-P energy: -31.356
tors. eta vs tors. theta energy: -73.119
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: 8, replica: 8
=====================================
Write number: 345
Temperature: 1.227778
Total energy: -915.851082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.851082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.460256 (E_RNA)
where:
Base-Base interactions energy: -648.380
where: short stacking energy: -247.435
Base-Backbone interact. energy: -1.731
local terms energy: -269.349729
where:
bonds (distance) C4'-P energy: -46.208
bonds (distance) P-C4' energy: -57.687
flat angles C4'-P-C4' energy: -55.870
flat angles P-C4'-P energy: -37.314
tors. eta vs tors. theta energy: -72.271
Dist. restrs. and SS energy: 3.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 345
Temperature: 1.288889
Total energy: -913.700621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.700621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.655462 (E_RNA)
where:
Base-Base interactions energy: -666.825
where: short stacking energy: -246.937
Base-Backbone interact. energy: 1.858
local terms energy: -250.688026
where:
bonds (distance) C4'-P energy: -44.654
bonds (distance) P-C4' energy: -50.394
flat angles C4'-P-C4' energy: -55.220
flat angles P-C4'-P energy: -29.856
tors. eta vs tors. theta energy: -70.565
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: 10, replica: 7
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -815.030732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.030732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.656923 (E_RNA)
where:
Base-Base interactions energy: -576.192
where: short stacking energy: -210.441
Base-Backbone interact. energy: -1.542
local terms energy: -248.922733
where:
bonds (distance) C4'-P energy: -45.775
bonds (distance) P-C4' energy: -50.561
flat angles C4'-P-C4' energy: -47.741
flat angles P-C4'-P energy: -40.541
tors. eta vs tors. theta energy: -64.306
Dist. restrs. and SS energy: 11.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 346
Temperature: 0.800000
Total energy: -1159.000591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.000591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.184349 (E_RNA)
where:
Base-Base interactions energy: -824.890
where: short stacking energy: -311.674
Base-Backbone interact. energy: -0.014
local terms energy: -335.280547
where:
bonds (distance) C4'-P energy: -68.853
bonds (distance) P-C4' energy: -57.426
flat angles C4'-P-C4' energy: -71.827
flat angles P-C4'-P energy: -47.243
tors. eta vs tors. theta energy: -89.931
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 346
Temperature: 0.861111
Total energy: -1137.652997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.652997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.185177 (E_RNA)
where:
Base-Base interactions energy: -823.958
where: short stacking energy: -325.494
Base-Backbone interact. energy: -2.762
local terms energy: -311.465610
where:
bonds (distance) C4'-P energy: -60.606
bonds (distance) P-C4' energy: -57.173
flat angles C4'-P-C4' energy: -64.937
flat angles P-C4'-P energy: -43.023
tors. eta vs tors. theta energy: -85.727
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 346
Temperature: 0.922222
Total energy: -1124.588856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.588856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.566392 (E_RNA)
where:
Base-Base interactions energy: -806.469
where: short stacking energy: -304.131
Base-Backbone interact. energy: 0.260
local terms energy: -319.357130
where:
bonds (distance) C4'-P energy: -57.820
bonds (distance) P-C4' energy: -64.897
flat angles C4'-P-C4' energy: -67.212
flat angles P-C4'-P energy: -45.371
tors. eta vs tors. theta energy: -84.057
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: 4, replica: 9
=====================================
Write number: 346
Temperature: 0.983333
Total energy: -1059.963958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.963958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.869005 (E_RNA)
where:
Base-Base interactions energy: -767.448
where: short stacking energy: -297.116
Base-Backbone interact. energy: -0.105
local terms energy: -293.315754
where:
bonds (distance) C4'-P energy: -57.482
bonds (distance) P-C4' energy: -57.244
flat angles C4'-P-C4' energy: -60.243
flat angles P-C4'-P energy: -39.230
tors. eta vs tors. theta energy: -79.116
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: 5, replica: 1
=====================================
Write number: 346
Temperature: 1.044444
Total energy: -1016.752288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.752288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.079703 (E_RNA)
where:
Base-Base interactions energy: -733.285
where: short stacking energy: -278.296
Base-Backbone interact. energy: -2.335
local terms energy: -282.459070
where:
bonds (distance) C4'-P energy: -49.641
bonds (distance) P-C4' energy: -52.668
flat angles C4'-P-C4' energy: -61.169
flat angles P-C4'-P energy: -44.342
tors. eta vs tors. theta energy: -74.640
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 346
Temperature: 1.105556
Total energy: -995.821794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.821794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.449595 (E_RNA)
where:
Base-Base interactions energy: -723.361
where: short stacking energy: -277.107
Base-Backbone interact. energy: -1.899
local terms energy: -273.189688
where:
bonds (distance) C4'-P energy: -45.061
bonds (distance) P-C4' energy: -52.013
flat angles C4'-P-C4' energy: -60.320
flat angles P-C4'-P energy: -39.346
tors. eta vs tors. theta energy: -76.449
Dist. restrs. and SS energy: 2.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 346
Temperature: 1.166667
Total energy: -995.964665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.964665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.355443 (E_RNA)
where:
Base-Base interactions energy: -720.553
where: short stacking energy: -275.739
Base-Backbone interact. energy: 4.047
local terms energy: -279.849193
where:
bonds (distance) C4'-P energy: -54.777
bonds (distance) P-C4' energy: -52.511
flat angles C4'-P-C4' energy: -60.800
flat angles P-C4'-P energy: -32.686
tors. eta vs tors. theta energy: -79.075
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: 8, replica: 8
=====================================
Write number: 346
Temperature: 1.227778
Total energy: -912.721470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.721470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.299732 (E_RNA)
where:
Base-Base interactions energy: -645.107
where: short stacking energy: -249.807
Base-Backbone interact. energy: 1.492
local terms energy: -272.684905
where:
bonds (distance) C4'-P energy: -50.803
bonds (distance) P-C4' energy: -53.445
flat angles C4'-P-C4' energy: -62.094
flat angles P-C4'-P energy: -38.699
tors. eta vs tors. theta energy: -67.644
Dist. restrs. and SS energy: 3.578 (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: 10
=====================================
Write number: 346
Temperature: 1.288889
Total energy: -906.236978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.236978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.518442 (E_RNA)
where:
Base-Base interactions energy: -656.616
where: short stacking energy: -252.130
Base-Backbone interact. energy: 4.485
local terms energy: -259.387104
where:
bonds (distance) C4'-P energy: -51.211
bonds (distance) P-C4' energy: -52.241
flat angles C4'-P-C4' energy: -60.399
flat angles P-C4'-P energy: -26.937
tors. eta vs tors. theta energy: -68.599
Dist. restrs. and SS energy: 5.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -816.739855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.739855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.897372 (E_RNA)
where:
Base-Base interactions energy: -590.625
where: short stacking energy: -219.295
Base-Backbone interact. energy: -1.998
local terms energy: -236.274177
where:
bonds (distance) C4'-P energy: -47.832
bonds (distance) P-C4' energy: -43.867
flat angles C4'-P-C4' energy: -49.113
flat angles P-C4'-P energy: -36.694
tors. eta vs tors. theta energy: -58.768
Dist. restrs. and SS energy: 12.158 (S_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: 347
Temperature: 0.800000
Total energy: -1169.247675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.247675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.020375 (E_RNA)
where:
Base-Base interactions energy: -844.361
where: short stacking energy: -315.899
Base-Backbone interact. energy: 1.569
local terms energy: -327.228437
where:
bonds (distance) C4'-P energy: -59.508
bonds (distance) P-C4' energy: -59.697
flat angles C4'-P-C4' energy: -74.046
flat angles P-C4'-P energy: -49.395
tors. eta vs tors. theta energy: -84.583
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: 2, replica: 5
=====================================
Write number: 347
Temperature: 0.861111
Total energy: -1126.268014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.268014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.714750 (E_RNA)
where:
Base-Base interactions energy: -806.627
where: short stacking energy: -318.279
Base-Backbone interact. energy: -0.777
local terms energy: -319.311007
where:
bonds (distance) C4'-P energy: -59.991
bonds (distance) P-C4' energy: -62.186
flat angles C4'-P-C4' energy: -65.802
flat angles P-C4'-P energy: -47.430
tors. eta vs tors. theta energy: -83.901
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: 347
Temperature: 0.922222
Total energy: -1083.876523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.876523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.742822 (E_RNA)
where:
Base-Base interactions energy: -796.075
where: short stacking energy: -310.963
Base-Backbone interact. energy: -1.911
local terms energy: -288.757236
where:
bonds (distance) C4'-P energy: -57.232
bonds (distance) P-C4' energy: -56.685
flat angles C4'-P-C4' energy: -57.093
flat angles P-C4'-P energy: -40.765
tors. eta vs tors. theta energy: -76.982
Dist. restrs. and SS energy: 2.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 347
Temperature: 0.983333
Total energy: -1072.687943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.687943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.323672 (E_RNA)
where:
Base-Base interactions energy: -779.719
where: short stacking energy: -295.511
Base-Backbone interact. energy: 0.163
local terms energy: -293.767253
where:
bonds (distance) C4'-P energy: -52.956
bonds (distance) P-C4' energy: -58.895
flat angles C4'-P-C4' energy: -61.239
flat angles P-C4'-P energy: -39.547
tors. eta vs tors. theta energy: -81.131
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 347
Temperature: 1.044444
Total energy: -1016.068483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.068483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.687613 (E_RNA)
where:
Base-Base interactions energy: -717.483
where: short stacking energy: -275.571
Base-Backbone interact. energy: -2.687
local terms energy: -296.517928
where:
bonds (distance) C4'-P energy: -56.983
bonds (distance) P-C4' energy: -56.210
flat angles C4'-P-C4' energy: -61.883
flat angles P-C4'-P energy: -41.915
tors. eta vs tors. theta energy: -79.527
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: 6, replica: 3
=====================================
Write number: 347
Temperature: 1.105556
Total energy: -967.401766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.401766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.195674 (E_RNA)
where:
Base-Base interactions energy: -694.879
where: short stacking energy: -262.353
Base-Backbone interact. energy: -1.496
local terms energy: -275.821056
where:
bonds (distance) C4'-P energy: -49.885
bonds (distance) P-C4' energy: -51.970
flat angles C4'-P-C4' energy: -59.732
flat angles P-C4'-P energy: -34.573
tors. eta vs tors. theta energy: -79.661
Dist. restrs. and SS energy: 4.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 347
Temperature: 1.166667
Total energy: -979.193947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.193947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.461688 (E_RNA)
where:
Base-Base interactions energy: -710.102
where: short stacking energy: -273.833
Base-Backbone interact. energy: -0.952
local terms energy: -269.407418
where:
bonds (distance) C4'-P energy: -34.708
bonds (distance) P-C4' energy: -56.792
flat angles C4'-P-C4' energy: -60.722
flat angles P-C4'-P energy: -40.755
tors. eta vs tors. theta energy: -76.430
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: 8, replica: 10
=====================================
Write number: 347
Temperature: 1.227778
Total energy: -921.325847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.325847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.270257 (E_RNA)
where:
Base-Base interactions energy: -676.121
where: short stacking energy: -253.846
Base-Backbone interact. energy: 8.124
local terms energy: -255.273255
where:
bonds (distance) C4'-P energy: -45.475
bonds (distance) P-C4' energy: -50.089
flat angles C4'-P-C4' energy: -54.480
flat angles P-C4'-P energy: -33.726
tors. eta vs tors. theta energy: -71.503
Dist. restrs. and SS energy: 1.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 347
Temperature: 1.288889
Total energy: -871.756720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.756720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.905720 (E_RNA)
where:
Base-Base interactions energy: -636.685
where: short stacking energy: -246.698
Base-Backbone interact. energy: -1.502
local terms energy: -244.718315
where:
bonds (distance) C4'-P energy: -39.511
bonds (distance) P-C4' energy: -52.756
flat angles C4'-P-C4' energy: -47.981
flat angles P-C4'-P energy: -34.763
tors. eta vs tors. theta energy: -69.707
Dist. restrs. and SS energy: 11.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -851.658285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.658285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.118073 (E_RNA)
where:
Base-Base interactions energy: -620.734
where: short stacking energy: -242.563
Base-Backbone interact. energy: 2.716
local terms energy: -243.099418
where:
bonds (distance) C4'-P energy: -40.175
bonds (distance) P-C4' energy: -56.138
flat angles C4'-P-C4' energy: -55.220
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -69.937
Dist. restrs. and SS energy: 9.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 348
Temperature: 0.800000
Total energy: -1168.368689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.368689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.036685 (E_RNA)
where:
Base-Base interactions energy: -847.042
where: short stacking energy: -317.102
Base-Backbone interact. energy: -1.650
local terms energy: -320.344619
where:
bonds (distance) C4'-P energy: -54.082
bonds (distance) P-C4' energy: -62.246
flat angles C4'-P-C4' energy: -65.849
flat angles P-C4'-P energy: -45.097
tors. eta vs tors. theta energy: -93.072
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 348
Temperature: 0.861111
Total energy: -1124.989444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.989444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.411101 (E_RNA)
where:
Base-Base interactions energy: -805.565
where: short stacking energy: -306.057
Base-Backbone interact. energy: -0.092
local terms energy: -319.753660
where:
bonds (distance) C4'-P energy: -62.635
bonds (distance) P-C4' energy: -62.726
flat angles C4'-P-C4' energy: -69.577
flat angles P-C4'-P energy: -43.259
tors. eta vs tors. theta energy: -81.557
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 348
Temperature: 0.922222
Total energy: -1076.348254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.348254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.016846 (E_RNA)
where:
Base-Base interactions energy: -757.431
where: short stacking energy: -290.165
Base-Backbone interact. energy: -0.977
local terms energy: -320.608194
where:
bonds (distance) C4'-P energy: -56.331
bonds (distance) P-C4' energy: -62.507
flat angles C4'-P-C4' energy: -71.083
flat angles P-C4'-P energy: -48.612
tors. eta vs tors. theta energy: -82.075
Dist. restrs. and SS energy: 2.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 348
Temperature: 0.983333
Total energy: -1074.326264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.326264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.995996 (E_RNA)
where:
Base-Base interactions energy: -767.856
where: short stacking energy: -290.514
Base-Backbone interact. energy: -2.538
local terms energy: -305.601457
where:
bonds (distance) C4'-P energy: -62.923
bonds (distance) P-C4' energy: -59.623
flat angles C4'-P-C4' energy: -56.737
flat angles P-C4'-P energy: -47.110
tors. eta vs tors. theta energy: -79.208
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 348
Temperature: 1.044444
Total energy: -987.911134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.911134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.672236 (E_RNA)
where:
Base-Base interactions energy: -712.626
where: short stacking energy: -273.157
Base-Backbone interact. energy: -1.427
local terms energy: -276.619125
where:
bonds (distance) C4'-P energy: -55.326
bonds (distance) P-C4' energy: -57.471
flat angles C4'-P-C4' energy: -63.888
flat angles P-C4'-P energy: -27.281
tors. eta vs tors. theta energy: -72.654
Dist. restrs. and SS energy: 2.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 348
Temperature: 1.105556
Total energy: -993.484420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.484420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.644060 (E_RNA)
where:
Base-Base interactions energy: -720.784
where: short stacking energy: -264.753
Base-Backbone interact. energy: -0.238
local terms energy: -275.622598
where:
bonds (distance) C4'-P energy: -50.382
bonds (distance) P-C4' energy: -53.225
flat angles C4'-P-C4' energy: -58.312
flat angles P-C4'-P energy: -38.041
tors. eta vs tors. theta energy: -75.662
Dist. restrs. and SS energy: 3.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 348
Temperature: 1.166667
Total energy: -983.056298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.056298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.069655 (E_RNA)
where:
Base-Base interactions energy: -707.807
where: short stacking energy: -266.265
Base-Backbone interact. energy: -0.557
local terms energy: -275.706199
where:
bonds (distance) C4'-P energy: -49.627
bonds (distance) P-C4' energy: -51.726
flat angles C4'-P-C4' energy: -57.955
flat angles P-C4'-P energy: -43.352
tors. eta vs tors. theta energy: -73.047
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: 8, replica: 10
=====================================
Write number: 348
Temperature: 1.227778
Total energy: -923.279054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.279054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.734923 (E_RNA)
where:
Base-Base interactions energy: -689.521
where: short stacking energy: -246.689
Base-Backbone interact. energy: -0.495
local terms energy: -235.719163
where:
bonds (distance) C4'-P energy: -46.369
bonds (distance) P-C4' energy: -39.855
flat angles C4'-P-C4' energy: -51.275
flat angles P-C4'-P energy: -34.369
tors. eta vs tors. theta energy: -63.852
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: 9, replica: 8
=====================================
Write number: 348
Temperature: 1.288889
Total energy: -880.589916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.589916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.330132 (E_RNA)
where:
Base-Base interactions energy: -633.481
where: short stacking energy: -233.349
Base-Backbone interact. energy: -2.284
local terms energy: -253.565091
where:
bonds (distance) C4'-P energy: -41.678
bonds (distance) P-C4' energy: -48.461
flat angles C4'-P-C4' energy: -55.922
flat angles P-C4'-P energy: -40.710
tors. eta vs tors. theta energy: -66.794
Dist. restrs. and SS energy: 8.740 (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: 7
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -843.520821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.520821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.642996 (E_RNA)
where:
Base-Base interactions energy: -612.966
where: short stacking energy: -238.761
Base-Backbone interact. energy: -0.410
local terms energy: -240.267122
where:
bonds (distance) C4'-P energy: -51.359
bonds (distance) P-C4' energy: -47.948
flat angles C4'-P-C4' energy: -40.124
flat angles P-C4'-P energy: -37.564
tors. eta vs tors. theta energy: -63.272
Dist. restrs. and SS energy: 10.122 (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: 349
Temperature: 0.800000
Total energy: -1146.946014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.946014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.661865 (E_RNA)
where:
Base-Base interactions energy: -810.337
where: short stacking energy: -306.055
Base-Backbone interact. energy: 1.692
local terms energy: -339.016851
where:
bonds (distance) C4'-P energy: -56.797
bonds (distance) P-C4' energy: -62.425
flat angles C4'-P-C4' energy: -72.975
flat angles P-C4'-P energy: -56.252
tors. eta vs tors. theta energy: -90.568
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: 5
=====================================
Write number: 349
Temperature: 0.861111
Total energy: -1128.644065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.644065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.161635 (E_RNA)
where:
Base-Base interactions energy: -809.581
where: short stacking energy: -306.569
Base-Backbone interact. energy: -1.068
local terms energy: -318.512714
where:
bonds (distance) C4'-P energy: -63.841
bonds (distance) P-C4' energy: -53.209
flat angles C4'-P-C4' energy: -66.393
flat angles P-C4'-P energy: -50.673
tors. eta vs tors. theta energy: -84.397
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: 3, replica: 9
=====================================
Write number: 349
Temperature: 0.922222
Total energy: -1089.960749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.960749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.626246 (E_RNA)
where:
Base-Base interactions energy: -790.703
where: short stacking energy: -301.579
Base-Backbone interact. energy: -1.060
local terms energy: -298.862470
where:
bonds (distance) C4'-P energy: -54.611
bonds (distance) P-C4' energy: -57.530
flat angles C4'-P-C4' energy: -63.497
flat angles P-C4'-P energy: -38.114
tors. eta vs tors. theta energy: -85.112
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 349
Temperature: 0.983333
Total energy: -1064.871538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.871538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.863858 (E_RNA)
where:
Base-Base interactions energy: -767.639
where: short stacking energy: -287.094
Base-Backbone interact. energy: -1.414
local terms energy: -296.810300
where:
bonds (distance) C4'-P energy: -53.207
bonds (distance) P-C4' energy: -54.358
flat angles C4'-P-C4' energy: -61.602
flat angles P-C4'-P energy: -44.755
tors. eta vs tors. theta energy: -82.888
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 349
Temperature: 1.044444
Total energy: -1003.799699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.799699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.712223 (E_RNA)
where:
Base-Base interactions energy: -706.045
where: short stacking energy: -280.731
Base-Backbone interact. energy: -3.011
local terms energy: -296.656723
where:
bonds (distance) C4'-P energy: -57.137
bonds (distance) P-C4' energy: -59.972
flat angles C4'-P-C4' energy: -61.666
flat angles P-C4'-P energy: -40.327
tors. eta vs tors. theta energy: -77.554
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: 6, replica: 3
=====================================
Write number: 349
Temperature: 1.105556
Total energy: -1009.932093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.932093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.991417 (E_RNA)
where:
Base-Base interactions energy: -728.707
where: short stacking energy: -279.448
Base-Backbone interact. energy: -0.876
local terms energy: -284.407843
where:
bonds (distance) C4'-P energy: -55.206
bonds (distance) P-C4' energy: -51.937
flat angles C4'-P-C4' energy: -59.593
flat angles P-C4'-P energy: -36.869
tors. eta vs tors. theta energy: -80.803
Dist. restrs. and SS energy: 4.059 (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: 2
=====================================
Write number: 349
Temperature: 1.166667
Total energy: -982.860909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.860909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.612027 (E_RNA)
where:
Base-Base interactions energy: -712.199
where: short stacking energy: -274.698
Base-Backbone interact. energy: -1.255
local terms energy: -270.157818
where:
bonds (distance) C4'-P energy: -47.006
bonds (distance) P-C4' energy: -46.960
flat angles C4'-P-C4' energy: -62.209
flat angles P-C4'-P energy: -31.729
tors. eta vs tors. theta energy: -82.253
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: 10
=====================================
Write number: 349
Temperature: 1.227778
Total energy: -918.371748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.371748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.233422 (E_RNA)
where:
Base-Base interactions energy: -672.312
where: short stacking energy: -258.456
Base-Backbone interact. energy: -1.111
local terms energy: -245.810945
where:
bonds (distance) C4'-P energy: -43.994
bonds (distance) P-C4' energy: -45.544
flat angles C4'-P-C4' energy: -59.946
flat angles P-C4'-P energy: -33.951
tors. eta vs tors. theta energy: -62.376
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: 9, replica: 8
=====================================
Write number: 349
Temperature: 1.288889
Total energy: -898.635087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.635087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.919028 (E_RNA)
where:
Base-Base interactions energy: -664.775
where: short stacking energy: -252.293
Base-Backbone interact. energy: 3.758
local terms energy: -245.902778
where:
bonds (distance) C4'-P energy: -43.638
bonds (distance) P-C4' energy: -44.217
flat angles C4'-P-C4' energy: -54.920
flat angles P-C4'-P energy: -33.758
tors. eta vs tors. theta energy: -69.369
Dist. restrs. and SS energy: 8.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -839.384744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.384744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.121821 (E_RNA)
where:
Base-Base interactions energy: -613.286
where: short stacking energy: -233.603
Base-Backbone interact. energy: -0.395
local terms energy: -230.441074
where:
bonds (distance) C4'-P energy: -35.421
bonds (distance) P-C4' energy: -37.831
flat angles C4'-P-C4' energy: -57.430
flat angles P-C4'-P energy: -33.646
tors. eta vs tors. theta energy: -66.113
Dist. restrs. and SS energy: 4.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 350
Temperature: 0.800000
Total energy: -1164.719396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.719396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.075950 (E_RNA)
where:
Base-Base interactions energy: -838.895
where: short stacking energy: -324.276
Base-Backbone interact. energy: -1.030
local terms energy: -325.150136
where:
bonds (distance) C4'-P energy: -62.181
bonds (distance) P-C4' energy: -63.645
flat angles C4'-P-C4' energy: -69.898
flat angles P-C4'-P energy: -39.376
tors. eta vs tors. theta energy: -90.050
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: 2, replica: 5
=====================================
Write number: 350
Temperature: 0.861111
Total energy: -1111.601613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.601613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.927054 (E_RNA)
where:
Base-Base interactions energy: -787.184
where: short stacking energy: -307.870
Base-Backbone interact. energy: -1.139
local terms energy: -324.603984
where:
bonds (distance) C4'-P energy: -59.604
bonds (distance) P-C4' energy: -62.563
flat angles C4'-P-C4' energy: -67.831
flat angles P-C4'-P energy: -47.070
tors. eta vs tors. theta energy: -87.536
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: 4
=====================================
Write number: 350
Temperature: 0.922222
Total energy: -1110.528758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.528758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.876284 (E_RNA)
where:
Base-Base interactions energy: -803.347
where: short stacking energy: -305.947
Base-Backbone interact. energy: -1.773
local terms energy: -305.756704
where:
bonds (distance) C4'-P energy: -54.932
bonds (distance) P-C4' energy: -61.138
flat angles C4'-P-C4' energy: -64.809
flat angles P-C4'-P energy: -38.498
tors. eta vs tors. theta energy: -86.379
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: 9
=====================================
Write number: 350
Temperature: 0.983333
Total energy: -1065.348348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.348348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.609302 (E_RNA)
where:
Base-Base interactions energy: -784.232
where: short stacking energy: -307.284
Base-Backbone interact. energy: -0.470
local terms energy: -280.907441
where:
bonds (distance) C4'-P energy: -44.740
bonds (distance) P-C4' energy: -54.091
flat angles C4'-P-C4' energy: -66.112
flat angles P-C4'-P energy: -31.099
tors. eta vs tors. theta energy: -84.866
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 350
Temperature: 1.044444
Total energy: -1024.776045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.776045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.961559 (E_RNA)
where:
Base-Base interactions energy: -740.125
where: short stacking energy: -281.940
Base-Backbone interact. energy: -0.484
local terms energy: -286.352361
where:
bonds (distance) C4'-P energy: -47.994
bonds (distance) P-C4' energy: -60.759
flat angles C4'-P-C4' energy: -55.405
flat angles P-C4'-P energy: -43.613
tors. eta vs tors. theta energy: -78.581
Dist. restrs. and SS energy: 2.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 350
Temperature: 1.105556
Total energy: -995.113101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.113101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.527549 (E_RNA)
where:
Base-Base interactions energy: -721.749
where: short stacking energy: -268.407
Base-Backbone interact. energy: -0.596
local terms energy: -274.182017
where:
bonds (distance) C4'-P energy: -48.755
bonds (distance) P-C4' energy: -54.699
flat angles C4'-P-C4' energy: -55.373
flat angles P-C4'-P energy: -39.722
tors. eta vs tors. theta energy: -75.632
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 350
Temperature: 1.166667
Total energy: -961.003436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.003436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.080455 (E_RNA)
where:
Base-Base interactions energy: -706.519
where: short stacking energy: -269.519
Base-Backbone interact. energy: -1.732
local terms energy: -253.829354
where:
bonds (distance) C4'-P energy: -54.606
bonds (distance) P-C4' energy: -36.554
flat angles C4'-P-C4' energy: -57.998
flat angles P-C4'-P energy: -32.440
tors. eta vs tors. theta energy: -72.232
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 350
Temperature: 1.227778
Total energy: -918.262530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.262530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.975587 (E_RNA)
where:
Base-Base interactions energy: -663.551
where: short stacking energy: -249.025
Base-Backbone interact. energy: -1.879
local terms energy: -254.545695
where:
bonds (distance) C4'-P energy: -50.470
bonds (distance) P-C4' energy: -56.489
flat angles C4'-P-C4' energy: -49.922
flat angles P-C4'-P energy: -34.230
tors. eta vs tors. theta energy: -63.434
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 350
Temperature: 1.288889
Total energy: -874.169812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.169812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.202197 (E_RNA)
where:
Base-Base interactions energy: -639.051
where: short stacking energy: -250.094
Base-Backbone interact. energy: 0.338
local terms energy: -240.489384
where:
bonds (distance) C4'-P energy: -45.231
bonds (distance) P-C4' energy: -35.489
flat angles C4'-P-C4' energy: -58.180
flat angles P-C4'-P energy: -36.542
tors. eta vs tors. theta energy: -65.047
Dist. restrs. and SS energy: 5.032 (S_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: 350
Temperature: 1.350000
Total energy: -832.367862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.367862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.550587 (E_RNA)
where:
Base-Base interactions energy: -622.705
where: short stacking energy: -238.566
Base-Backbone interact. energy: 3.803
local terms energy: -217.648715
where:
bonds (distance) C4'-P energy: -31.859
bonds (distance) P-C4' energy: -44.882
flat angles C4'-P-C4' energy: -50.644
flat angles P-C4'-P energy: -23.388
tors. eta vs tors. theta energy: -66.875
Dist. restrs. and SS energy: 4.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 351
Temperature: 0.800000
Total energy: -1154.652414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.652414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.102808 (E_RNA)
where:
Base-Base interactions energy: -828.691
where: short stacking energy: -318.750
Base-Backbone interact. energy: -0.267
local terms energy: -326.145008
where:
bonds (distance) C4'-P energy: -62.786
bonds (distance) P-C4' energy: -61.435
flat angles C4'-P-C4' energy: -69.575
flat angles P-C4'-P energy: -45.915
tors. eta vs tors. theta energy: -86.433
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: 351
Temperature: 0.861111
Total energy: -1116.793131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.793131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.410989 (E_RNA)
where:
Base-Base interactions energy: -791.737
where: short stacking energy: -314.707
Base-Backbone interact. energy: -1.325
local terms energy: -324.348706
where:
bonds (distance) C4'-P energy: -61.849
bonds (distance) P-C4' energy: -59.293
flat angles C4'-P-C4' energy: -70.287
flat angles P-C4'-P energy: -49.714
tors. eta vs tors. theta energy: -83.205
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: 4
=====================================
Write number: 351
Temperature: 0.922222
Total energy: -1088.110546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.110546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.520496 (E_RNA)
where:
Base-Base interactions energy: -785.539
where: short stacking energy: -304.055
Base-Backbone interact. energy: -1.468
local terms energy: -301.513331
where:
bonds (distance) C4'-P energy: -55.924
bonds (distance) P-C4' energy: -52.355
flat angles C4'-P-C4' energy: -65.069
flat angles P-C4'-P energy: -49.357
tors. eta vs tors. theta energy: -78.808
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: 9
=====================================
Write number: 351
Temperature: 0.983333
Total energy: -1066.447191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.447191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.959671 (E_RNA)
where:
Base-Base interactions energy: -766.024
where: short stacking energy: -299.387
Base-Backbone interact. energy: 1.220
local terms energy: -303.155728
where:
bonds (distance) C4'-P energy: -62.706
bonds (distance) P-C4' energy: -54.985
flat angles C4'-P-C4' energy: -64.778
flat angles P-C4'-P energy: -40.198
tors. eta vs tors. theta energy: -80.488
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: 5, replica: 3
=====================================
Write number: 351
Temperature: 1.044444
Total energy: -1008.600541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.600541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.859329 (E_RNA)
where:
Base-Base interactions energy: -734.412
where: short stacking energy: -277.005
Base-Backbone interact. energy: -1.904
local terms energy: -273.544006
where:
bonds (distance) C4'-P energy: -41.111
bonds (distance) P-C4' energy: -60.446
flat angles C4'-P-C4' energy: -59.687
flat angles P-C4'-P energy: -36.304
tors. eta vs tors. theta energy: -75.997
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: 1
=====================================
Write number: 351
Temperature: 1.105556
Total energy: -1001.413142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.413142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.414600 (E_RNA)
where:
Base-Base interactions energy: -735.988
where: short stacking energy: -275.345
Base-Backbone interact. energy: -1.027
local terms energy: -266.399850
where:
bonds (distance) C4'-P energy: -56.833
bonds (distance) P-C4' energy: -47.755
flat angles C4'-P-C4' energy: -55.557
flat angles P-C4'-P energy: -32.987
tors. eta vs tors. theta energy: -73.267
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: 7, replica: 2
=====================================
Write number: 351
Temperature: 1.166667
Total energy: -955.932887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.932887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.247229 (E_RNA)
where:
Base-Base interactions energy: -687.383
where: short stacking energy: -258.615
Base-Backbone interact. energy: -0.260
local terms energy: -268.603584
where:
bonds (distance) C4'-P energy: -50.274
bonds (distance) P-C4' energy: -59.381
flat angles C4'-P-C4' energy: -54.229
flat angles P-C4'-P energy: -30.910
tors. eta vs tors. theta energy: -73.810
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: 8, replica: 10
=====================================
Write number: 351
Temperature: 1.227778
Total energy: -918.129059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.129059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.775825 (E_RNA)
where:
Base-Base interactions energy: -668.959
where: short stacking energy: -255.177
Base-Backbone interact. energy: -1.010
local terms energy: -253.807539
where:
bonds (distance) C4'-P energy: -46.713
bonds (distance) P-C4' energy: -53.907
flat angles C4'-P-C4' energy: -53.088
flat angles P-C4'-P energy: -35.683
tors. eta vs tors. theta energy: -64.416
Dist. restrs. and SS energy: 5.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 351
Temperature: 1.288889
Total energy: -885.971678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.971678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.993215 (E_RNA)
where:
Base-Base interactions energy: -628.028
where: short stacking energy: -235.534
Base-Backbone interact. energy: 0.774
local terms energy: -263.738948
where:
bonds (distance) C4'-P energy: -47.289
bonds (distance) P-C4' energy: -57.508
flat angles C4'-P-C4' energy: -51.088
flat angles P-C4'-P energy: -42.136
tors. eta vs tors. theta energy: -65.719
Dist. restrs. and SS energy: 5.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -856.444720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.444720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.293573 (E_RNA)
where:
Base-Base interactions energy: -627.224
where: short stacking energy: -233.054
Base-Backbone interact. energy: -0.195
local terms energy: -234.874011
where:
bonds (distance) C4'-P energy: -34.829
bonds (distance) P-C4' energy: -51.388
flat angles C4'-P-C4' energy: -50.172
flat angles P-C4'-P energy: -30.925
tors. eta vs tors. theta energy: -67.561
Dist. restrs. and SS energy: 5.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 352
Temperature: 0.800000
Total energy: -1144.100007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.100007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.578403 (E_RNA)
where:
Base-Base interactions energy: -826.192
where: short stacking energy: -315.374
Base-Backbone interact. energy: -1.034
local terms energy: -317.352023
where:
bonds (distance) C4'-P energy: -51.483
bonds (distance) P-C4' energy: -63.425
flat angles C4'-P-C4' energy: -73.672
flat angles P-C4'-P energy: -43.233
tors. eta vs tors. theta energy: -85.539
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: 6
=====================================
Write number: 352
Temperature: 0.861111
Total energy: -1130.531378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.531378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.985969 (E_RNA)
where:
Base-Base interactions energy: -806.972
where: short stacking energy: -313.058
Base-Backbone interact. energy: -1.370
local terms energy: -322.644761
where:
bonds (distance) C4'-P energy: -51.470
bonds (distance) P-C4' energy: -70.723
flat angles C4'-P-C4' energy: -68.884
flat angles P-C4'-P energy: -41.558
tors. eta vs tors. theta energy: -90.011
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: 3, replica: 9
=====================================
Write number: 352
Temperature: 0.922222
Total energy: -1067.622993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.622993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.243292 (E_RNA)
where:
Base-Base interactions energy: -787.126
where: short stacking energy: -301.230
Base-Backbone interact. energy: -1.671
local terms energy: -279.446421
where:
bonds (distance) C4'-P energy: -48.718
bonds (distance) P-C4' energy: -59.467
flat angles C4'-P-C4' energy: -54.047
flat angles P-C4'-P energy: -41.684
tors. eta vs tors. theta energy: -75.530
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 352
Temperature: 0.983333
Total energy: -1090.711875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.711875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.109821 (E_RNA)
where:
Base-Base interactions energy: -787.896
where: short stacking energy: -291.562
Base-Backbone interact. energy: -1.465
local terms energy: -301.748665
where:
bonds (distance) C4'-P energy: -50.693
bonds (distance) P-C4' energy: -57.021
flat angles C4'-P-C4' energy: -65.726
flat angles P-C4'-P energy: -45.418
tors. eta vs tors. theta energy: -82.891
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 352
Temperature: 1.044444
Total energy: -1015.406373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.406373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.327261 (E_RNA)
where:
Base-Base interactions energy: -741.883
where: short stacking energy: -292.166
Base-Backbone interact. energy: 0.447
local terms energy: -279.890636
where:
bonds (distance) C4'-P energy: -58.477
bonds (distance) P-C4' energy: -52.952
flat angles C4'-P-C4' energy: -57.984
flat angles P-C4'-P energy: -29.869
tors. eta vs tors. theta energy: -80.608
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: 6, replica: 3
=====================================
Write number: 352
Temperature: 1.105556
Total energy: -1002.473447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.473447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.052975 (E_RNA)
where:
Base-Base interactions energy: -724.705
where: short stacking energy: -281.579
Base-Backbone interact. energy: 3.523
local terms energy: -282.871009
where:
bonds (distance) C4'-P energy: -55.781
bonds (distance) P-C4' energy: -48.677
flat angles C4'-P-C4' energy: -61.640
flat angles P-C4'-P energy: -41.969
tors. eta vs tors. theta energy: -74.804
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 352
Temperature: 1.166667
Total energy: -968.780232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.780232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.398913 (E_RNA)
where:
Base-Base interactions energy: -699.482
where: short stacking energy: -267.707
Base-Backbone interact. energy: -0.762
local terms energy: -270.155047
where:
bonds (distance) C4'-P energy: -50.402
bonds (distance) P-C4' energy: -50.124
flat angles C4'-P-C4' energy: -57.250
flat angles P-C4'-P energy: -40.068
tors. eta vs tors. theta energy: -72.311
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: 8, replica: 10
=====================================
Write number: 352
Temperature: 1.227778
Total energy: -912.789754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.789754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.737170 (E_RNA)
where:
Base-Base interactions energy: -656.268
where: short stacking energy: -254.416
Base-Backbone interact. energy: -0.922
local terms energy: -258.547239
where:
bonds (distance) C4'-P energy: -43.437
bonds (distance) P-C4' energy: -50.723
flat angles C4'-P-C4' energy: -56.279
flat angles P-C4'-P energy: -45.145
tors. eta vs tors. theta energy: -62.963
Dist. restrs. and SS energy: 2.947 (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: 8
=====================================
Write number: 352
Temperature: 1.288889
Total energy: -878.070062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.070062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.559702 (E_RNA)
where:
Base-Base interactions energy: -631.266
where: short stacking energy: -243.851
Base-Backbone interact. energy: -1.073
local terms energy: -249.221237
where:
bonds (distance) C4'-P energy: -47.882
bonds (distance) P-C4' energy: -51.548
flat angles C4'-P-C4' energy: -53.604
flat angles P-C4'-P energy: -34.462
tors. eta vs tors. theta energy: -61.725
Dist. restrs. and SS energy: 3.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -859.116124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.116124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.970609 (E_RNA)
where:
Base-Base interactions energy: -627.534
where: short stacking energy: -240.634
Base-Backbone interact. energy: 0.094
local terms energy: -236.530231
where:
bonds (distance) C4'-P energy: -54.246
bonds (distance) P-C4' energy: -37.320
flat angles C4'-P-C4' energy: -46.905
flat angles P-C4'-P energy: -40.585
tors. eta vs tors. theta energy: -57.473
Dist. restrs. and SS energy: 4.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 353
Temperature: 0.800000
Total energy: -1147.173501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.173501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.513952 (E_RNA)
where:
Base-Base interactions energy: -820.514
where: short stacking energy: -308.488
Base-Backbone interact. energy: -1.855
local terms energy: -325.144416
where:
bonds (distance) C4'-P energy: -59.304
bonds (distance) P-C4' energy: -65.849
flat angles C4'-P-C4' energy: -68.691
flat angles P-C4'-P energy: -42.329
tors. eta vs tors. theta energy: -88.972
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 353
Temperature: 0.861111
Total energy: -1134.756811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.756811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.244053 (E_RNA)
where:
Base-Base interactions energy: -823.393
where: short stacking energy: -310.799
Base-Backbone interact. energy: -1.095
local terms energy: -310.756091
where:
bonds (distance) C4'-P energy: -57.939
bonds (distance) P-C4' energy: -50.678
flat angles C4'-P-C4' energy: -67.425
flat angles P-C4'-P energy: -50.770
tors. eta vs tors. theta energy: -83.944
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: 9
=====================================
Write number: 353
Temperature: 0.922222
Total energy: -1069.014845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.014845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.108619 (E_RNA)
where:
Base-Base interactions energy: -773.171
where: short stacking energy: -294.193
Base-Backbone interact. energy: 3.873
local terms energy: -300.810825
where:
bonds (distance) C4'-P energy: -50.169
bonds (distance) P-C4' energy: -60.841
flat angles C4'-P-C4' energy: -61.703
flat angles P-C4'-P energy: -46.512
tors. eta vs tors. theta energy: -81.586
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 353
Temperature: 0.983333
Total energy: -1064.597795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.597795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.759510 (E_RNA)
where:
Base-Base interactions energy: -776.054
where: short stacking energy: -298.404
Base-Backbone interact. energy: -1.808
local terms energy: -287.897609
where:
bonds (distance) C4'-P energy: -56.898
bonds (distance) P-C4' energy: -50.645
flat angles C4'-P-C4' energy: -63.009
flat angles P-C4'-P energy: -41.258
tors. eta vs tors. theta energy: -76.088
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 353
Temperature: 1.044444
Total energy: -1015.692415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.692415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.793609 (E_RNA)
where:
Base-Base interactions energy: -739.558
where: short stacking energy: -279.124
Base-Backbone interact. energy: -1.670
local terms energy: -277.565086
where:
bonds (distance) C4'-P energy: -47.919
bonds (distance) P-C4' energy: -43.244
flat angles C4'-P-C4' energy: -62.778
flat angles P-C4'-P energy: -38.907
tors. eta vs tors. theta energy: -84.718
Dist. restrs. and SS energy: 3.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 353
Temperature: 1.105556
Total energy: -1003.121327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.121327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.703154 (E_RNA)
where:
Base-Base interactions energy: -735.965
where: short stacking energy: -285.636
Base-Backbone interact. energy: -1.548
local terms energy: -270.189910
where:
bonds (distance) C4'-P energy: -46.795
bonds (distance) P-C4' energy: -48.801
flat angles C4'-P-C4' energy: -51.447
flat angles P-C4'-P energy: -46.091
tors. eta vs tors. theta energy: -77.056
Dist. restrs. and SS energy: 4.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 353
Temperature: 1.166667
Total energy: -968.103466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.103466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.451437 (E_RNA)
where:
Base-Base interactions energy: -705.925
where: short stacking energy: -267.533
Base-Backbone interact. energy: -0.912
local terms energy: -262.613731
where:
bonds (distance) C4'-P energy: -38.391
bonds (distance) P-C4' energy: -56.567
flat angles C4'-P-C4' energy: -57.989
flat angles P-C4'-P energy: -35.563
tors. eta vs tors. theta energy: -74.103
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: 10
=====================================
Write number: 353
Temperature: 1.227778
Total energy: -914.642985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.642985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.249822 (E_RNA)
where:
Base-Base interactions energy: -661.604
where: short stacking energy: -248.523
Base-Backbone interact. energy: 0.683
local terms energy: -256.328488
where:
bonds (distance) C4'-P energy: -45.838
bonds (distance) P-C4' energy: -49.439
flat angles C4'-P-C4' energy: -54.517
flat angles P-C4'-P energy: -42.516
tors. eta vs tors. theta energy: -64.018
Dist. restrs. and SS energy: 2.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 353
Temperature: 1.288889
Total energy: -858.525410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.525410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.204684 (E_RNA)
where:
Base-Base interactions energy: -620.321
where: short stacking energy: -245.272
Base-Backbone interact. energy: 2.629
local terms energy: -246.512324
where:
bonds (distance) C4'-P energy: -43.496
bonds (distance) P-C4' energy: -46.005
flat angles C4'-P-C4' energy: -56.631
flat angles P-C4'-P energy: -37.653
tors. eta vs tors. theta energy: -62.726
Dist. restrs. and SS energy: 5.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -841.767397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.767397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.069779 (E_RNA)
where:
Base-Base interactions energy: -600.733
where: short stacking energy: -221.845
Base-Backbone interact. energy: -0.276
local terms energy: -249.060996
where:
bonds (distance) C4'-P energy: -42.025
bonds (distance) P-C4' energy: -53.971
flat angles C4'-P-C4' energy: -52.578
flat angles P-C4'-P energy: -37.052
tors. eta vs tors. theta energy: -63.435
Dist. restrs. and SS energy: 8.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 354
Temperature: 0.800000
Total energy: -1142.342756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.342756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.005804 (E_RNA)
where:
Base-Base interactions energy: -831.946
where: short stacking energy: -311.281
Base-Backbone interact. energy: -2.387
local terms energy: -308.673043
where:
bonds (distance) C4'-P energy: -60.418
bonds (distance) P-C4' energy: -61.703
flat angles C4'-P-C4' energy: -63.417
flat angles P-C4'-P energy: -38.222
tors. eta vs tors. theta energy: -84.914
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 354
Temperature: 0.861111
Total energy: -1142.487510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.487510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.582752 (E_RNA)
where:
Base-Base interactions energy: -812.213
where: short stacking energy: -299.448
Base-Backbone interact. energy: 0.369
local terms energy: -331.738717
where:
bonds (distance) C4'-P energy: -61.950
bonds (distance) P-C4' energy: -60.660
flat angles C4'-P-C4' energy: -73.581
flat angles P-C4'-P energy: -49.349
tors. eta vs tors. theta energy: -86.199
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 354
Temperature: 0.922222
Total energy: -1088.807596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.807596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.294417 (E_RNA)
where:
Base-Base interactions energy: -782.440
where: short stacking energy: -304.300
Base-Backbone interact. energy: 0.286
local terms energy: -307.139992
where:
bonds (distance) C4'-P energy: -53.274
bonds (distance) P-C4' energy: -59.933
flat angles C4'-P-C4' energy: -68.674
flat angles P-C4'-P energy: -38.439
tors. eta vs tors. theta energy: -86.819
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 354
Temperature: 0.983333
Total energy: -1064.915665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.915665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.436417 (E_RNA)
where:
Base-Base interactions energy: -763.296
where: short stacking energy: -298.936
Base-Backbone interact. energy: -2.364
local terms energy: -299.776638
where:
bonds (distance) C4'-P energy: -54.716
bonds (distance) P-C4' energy: -54.665
flat angles C4'-P-C4' energy: -60.674
flat angles P-C4'-P energy: -49.335
tors. eta vs tors. theta energy: -80.387
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: 5, replica: 1
=====================================
Write number: 354
Temperature: 1.044444
Total energy: -1040.575925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.575925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.771386 (E_RNA)
where:
Base-Base interactions energy: -768.202
where: short stacking energy: -291.465
Base-Backbone interact. energy: -0.599
local terms energy: -273.970341
where:
bonds (distance) C4'-P energy: -56.374
bonds (distance) P-C4' energy: -50.630
flat angles C4'-P-C4' energy: -59.370
flat angles P-C4'-P energy: -31.882
tors. eta vs tors. theta energy: -75.714
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 354
Temperature: 1.105556
Total energy: -982.844363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.844363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.694852 (E_RNA)
where:
Base-Base interactions energy: -717.574
where: short stacking energy: -277.512
Base-Backbone interact. energy: 1.576
local terms energy: -271.697519
where:
bonds (distance) C4'-P energy: -51.105
bonds (distance) P-C4' energy: -51.276
flat angles C4'-P-C4' energy: -58.544
flat angles P-C4'-P energy: -37.490
tors. eta vs tors. theta energy: -73.281
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: 7, replica: 2
=====================================
Write number: 354
Temperature: 1.166667
Total energy: -957.920182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.920182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.197336 (E_RNA)
where:
Base-Base interactions energy: -694.770
where: short stacking energy: -259.237
Base-Backbone interact. energy: 0.556
local terms energy: -264.983570
where:
bonds (distance) C4'-P energy: -43.013
bonds (distance) P-C4' energy: -52.397
flat angles C4'-P-C4' energy: -53.505
flat angles P-C4'-P energy: -42.928
tors. eta vs tors. theta energy: -73.141
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 354
Temperature: 1.227778
Total energy: -925.824103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.824103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.273799 (E_RNA)
where:
Base-Base interactions energy: -670.900
where: short stacking energy: -254.731
Base-Backbone interact. energy: 1.260
local terms energy: -258.634069
where:
bonds (distance) C4'-P energy: -54.236
bonds (distance) P-C4' energy: -43.092
flat angles C4'-P-C4' energy: -57.767
flat angles P-C4'-P energy: -33.199
tors. eta vs tors. theta energy: -70.340
Dist. restrs. and SS energy: 2.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 354
Temperature: 1.288889
Total energy: -870.285716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.285716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.620855 (E_RNA)
where:
Base-Base interactions energy: -641.176
where: short stacking energy: -237.646
Base-Backbone interact. energy: 2.889
local terms energy: -236.334073
where:
bonds (distance) C4'-P energy: -38.783
bonds (distance) P-C4' energy: -48.420
flat angles C4'-P-C4' energy: -44.921
flat angles P-C4'-P energy: -42.921
tors. eta vs tors. theta energy: -61.289
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: 10, replica: 8
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -843.826384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.826384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.025810 (E_RNA)
where:
Base-Base interactions energy: -606.605
where: short stacking energy: -239.533
Base-Backbone interact. energy: 1.284
local terms energy: -243.704847
where:
bonds (distance) C4'-P energy: -45.890
bonds (distance) P-C4' energy: -35.211
flat angles C4'-P-C4' energy: -55.726
flat angles P-C4'-P energy: -39.167
tors. eta vs tors. theta energy: -67.711
Dist. restrs. and SS energy: 5.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 355
Temperature: 0.800000
Total energy: -1152.076033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.076033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.504931 (E_RNA)
where:
Base-Base interactions energy: -825.657
where: short stacking energy: -313.939
Base-Backbone interact. energy: -1.913
local terms energy: -324.934180
where:
bonds (distance) C4'-P energy: -64.467
bonds (distance) P-C4' energy: -60.639
flat angles C4'-P-C4' energy: -68.936
flat angles P-C4'-P energy: -43.115
tors. eta vs tors. theta energy: -87.778
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: 5
=====================================
Write number: 355
Temperature: 0.861111
Total energy: -1144.245943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.245943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.494777 (E_RNA)
where:
Base-Base interactions energy: -827.317
where: short stacking energy: -317.330
Base-Backbone interact. energy: 0.741
local terms energy: -317.918643
where:
bonds (distance) C4'-P energy: -56.010
bonds (distance) P-C4' energy: -60.357
flat angles C4'-P-C4' energy: -72.362
flat angles P-C4'-P energy: -41.893
tors. eta vs tors. theta energy: -87.297
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 355
Temperature: 0.922222
Total energy: -1099.092402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.092402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.707870 (E_RNA)
where:
Base-Base interactions energy: -784.206
where: short stacking energy: -301.976
Base-Backbone interact. energy: -2.035
local terms energy: -313.466283
where:
bonds (distance) C4'-P energy: -53.714
bonds (distance) P-C4' energy: -58.438
flat angles C4'-P-C4' energy: -71.988
flat angles P-C4'-P energy: -45.374
tors. eta vs tors. theta energy: -83.952
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 355
Temperature: 0.983333
Total energy: -1070.576513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.576513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.107941 (E_RNA)
where:
Base-Base interactions energy: -750.366
where: short stacking energy: -292.011
Base-Backbone interact. energy: 1.554
local terms energy: -322.295741
where:
bonds (distance) C4'-P energy: -59.793
bonds (distance) P-C4' energy: -61.224
flat angles C4'-P-C4' energy: -62.577
flat angles P-C4'-P energy: -56.042
tors. eta vs tors. theta energy: -82.660
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 355
Temperature: 1.044444
Total energy: -1026.777649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.777649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.894720 (E_RNA)
where:
Base-Base interactions energy: -729.919
where: short stacking energy: -278.058
Base-Backbone interact. energy: -2.183
local terms energy: -296.793166
where:
bonds (distance) C4'-P energy: -60.896
bonds (distance) P-C4' energy: -56.487
flat angles C4'-P-C4' energy: -57.865
flat angles P-C4'-P energy: -46.910
tors. eta vs tors. theta energy: -74.635
Dist. restrs. and SS energy: 2.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 355
Temperature: 1.105556
Total energy: -983.564575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.564575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.283504 (E_RNA)
where:
Base-Base interactions energy: -714.130
where: short stacking energy: -275.479
Base-Backbone interact. energy: 2.311
local terms energy: -274.464370
where:
bonds (distance) C4'-P energy: -49.001
bonds (distance) P-C4' energy: -50.200
flat angles C4'-P-C4' energy: -57.583
flat angles P-C4'-P energy: -40.515
tors. eta vs tors. theta energy: -77.166
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: 7, replica: 2
=====================================
Write number: 355
Temperature: 1.166667
Total energy: -949.483886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.483886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.712716 (E_RNA)
where:
Base-Base interactions energy: -702.536
where: short stacking energy: -261.445
Base-Backbone interact. energy: -2.053
local terms energy: -246.123268
where:
bonds (distance) C4'-P energy: -38.767
bonds (distance) P-C4' energy: -50.883
flat angles C4'-P-C4' energy: -58.384
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -73.232
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: 7
=====================================
Write number: 355
Temperature: 1.227778
Total energy: -933.205926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.205926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.211118 (E_RNA)
where:
Base-Base interactions energy: -662.478
where: short stacking energy: -269.681
Base-Backbone interact. energy: 0.682
local terms energy: -273.415980
where:
bonds (distance) C4'-P energy: -55.476
bonds (distance) P-C4' energy: -61.619
flat angles C4'-P-C4' energy: -52.280
flat angles P-C4'-P energy: -32.900
tors. eta vs tors. theta energy: -71.141
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: 10
=====================================
Write number: 355
Temperature: 1.288889
Total energy: -888.527080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.527080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.914554 (E_RNA)
where:
Base-Base interactions energy: -661.673
where: short stacking energy: -252.294
Base-Backbone interact. energy: 1.864
local terms energy: -231.105660
where:
bonds (distance) C4'-P energy: -36.545
bonds (distance) P-C4' energy: -44.936
flat angles C4'-P-C4' energy: -54.797
flat angles P-C4'-P energy: -24.901
tors. eta vs tors. theta energy: -69.927
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -867.423050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.423050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.510424 (E_RNA)
where:
Base-Base interactions energy: -621.203
where: short stacking energy: -236.030
Base-Backbone interact. energy: 1.104
local terms energy: -251.411095
where:
bonds (distance) C4'-P energy: -49.484
bonds (distance) P-C4' energy: -40.974
flat angles C4'-P-C4' energy: -57.328
flat angles P-C4'-P energy: -37.101
tors. eta vs tors. theta energy: -66.523
Dist. restrs. and SS energy: 4.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 356
Temperature: 0.800000
Total energy: -1142.708834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.708834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.387880 (E_RNA)
where:
Base-Base interactions energy: -825.820
where: short stacking energy: -305.068
Base-Backbone interact. energy: -1.632
local terms energy: -315.935605
where:
bonds (distance) C4'-P energy: -63.059
bonds (distance) P-C4' energy: -60.831
flat angles C4'-P-C4' energy: -62.999
flat angles P-C4'-P energy: -40.625
tors. eta vs tors. theta energy: -88.422
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: 2, replica: 5
=====================================
Write number: 356
Temperature: 0.861111
Total energy: -1136.523811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.523811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.000829 (E_RNA)
where:
Base-Base interactions energy: -816.610
where: short stacking energy: -296.819
Base-Backbone interact. energy: 0.622
local terms energy: -321.012348
where:
bonds (distance) C4'-P energy: -62.329
bonds (distance) P-C4' energy: -60.435
flat angles C4'-P-C4' energy: -64.736
flat angles P-C4'-P energy: -44.989
tors. eta vs tors. theta energy: -88.523
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: 4
=====================================
Write number: 356
Temperature: 0.922222
Total energy: -1086.603073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.603073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.365222 (E_RNA)
where:
Base-Base interactions energy: -785.878
where: short stacking energy: -302.049
Base-Backbone interact. energy: -0.770
local terms energy: -300.717447
where:
bonds (distance) C4'-P energy: -56.017
bonds (distance) P-C4' energy: -51.711
flat angles C4'-P-C4' energy: -66.256
flat angles P-C4'-P energy: -45.143
tors. eta vs tors. theta energy: -81.591
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 356
Temperature: 0.983333
Total energy: -1061.539334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.539334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.561348 (E_RNA)
where:
Base-Base interactions energy: -759.701
where: short stacking energy: -289.580
Base-Backbone interact. energy: -0.387
local terms energy: -302.473705
where:
bonds (distance) C4'-P energy: -58.050
bonds (distance) P-C4' energy: -56.353
flat angles C4'-P-C4' energy: -68.776
flat angles P-C4'-P energy: -46.383
tors. eta vs tors. theta energy: -72.912
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 356
Temperature: 1.044444
Total energy: -1017.117923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.117923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.225991 (E_RNA)
where:
Base-Base interactions energy: -727.409
where: short stacking energy: -283.837
Base-Backbone interact. energy: 3.385
local terms energy: -295.202277
where:
bonds (distance) C4'-P energy: -58.866
bonds (distance) P-C4' energy: -52.896
flat angles C4'-P-C4' energy: -64.881
flat angles P-C4'-P energy: -40.015
tors. eta vs tors. theta energy: -78.544
Dist. restrs. and SS energy: 2.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 356
Temperature: 1.105556
Total energy: -982.412366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.412366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.587874 (E_RNA)
where:
Base-Base interactions energy: -713.043
where: short stacking energy: -277.346
Base-Backbone interact. energy: 1.313
local terms energy: -276.858433
where:
bonds (distance) C4'-P energy: -55.806
bonds (distance) P-C4' energy: -53.445
flat angles C4'-P-C4' energy: -60.994
flat angles P-C4'-P energy: -34.068
tors. eta vs tors. theta energy: -72.546
Dist. restrs. and SS energy: 6.176 (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: 2
=====================================
Write number: 356
Temperature: 1.166667
Total energy: -973.564662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.564662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.052946 (E_RNA)
where:
Base-Base interactions energy: -688.816
where: short stacking energy: -250.124
Base-Backbone interact. energy: 0.051
local terms energy: -285.287380
where:
bonds (distance) C4'-P energy: -50.789
bonds (distance) P-C4' energy: -57.230
flat angles C4'-P-C4' energy: -65.364
flat angles P-C4'-P energy: -39.954
tors. eta vs tors. theta energy: -71.950
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: 8, replica: 7
=====================================
Write number: 356
Temperature: 1.227778
Total energy: -927.417640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.417640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.358585 (E_RNA)
where:
Base-Base interactions energy: -661.172
where: short stacking energy: -247.589
Base-Backbone interact. energy: -0.674
local terms energy: -267.512710
where:
bonds (distance) C4'-P energy: -41.934
bonds (distance) P-C4' energy: -49.563
flat angles C4'-P-C4' energy: -66.144
flat angles P-C4'-P energy: -40.732
tors. eta vs tors. theta energy: -69.140
Dist. restrs. and SS energy: 1.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 356
Temperature: 1.288889
Total energy: -882.854055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.854055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.485065 (E_RNA)
where:
Base-Base interactions energy: -647.308
where: short stacking energy: -241.231
Base-Backbone interact. energy: 2.752
local terms energy: -240.929239
where:
bonds (distance) C4'-P energy: -38.310
bonds (distance) P-C4' energy: -46.966
flat angles C4'-P-C4' energy: -52.634
flat angles P-C4'-P energy: -37.266
tors. eta vs tors. theta energy: -65.753
Dist. restrs. and SS energy: 2.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -835.415102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.415102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.350197 (E_RNA)
where:
Base-Base interactions energy: -599.286
where: short stacking energy: -228.984
Base-Backbone interact. energy: -0.122
local terms energy: -247.942419
where:
bonds (distance) C4'-P energy: -51.893
bonds (distance) P-C4' energy: -41.404
flat angles C4'-P-C4' energy: -50.466
flat angles P-C4'-P energy: -39.009
tors. eta vs tors. theta energy: -65.171
Dist. restrs. and SS energy: 11.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 357
Temperature: 0.800000
Total energy: -1146.623252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.623252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.055208 (E_RNA)
where:
Base-Base interactions energy: -817.995
where: short stacking energy: -313.691
Base-Backbone interact. energy: -2.679
local terms energy: -326.380687
where:
bonds (distance) C4'-P energy: -62.850
bonds (distance) P-C4' energy: -62.174
flat angles C4'-P-C4' energy: -70.035
flat angles P-C4'-P energy: -42.793
tors. eta vs tors. theta energy: -88.529
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: 5
=====================================
Write number: 357
Temperature: 0.861111
Total energy: -1147.218588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.218588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.807453 (E_RNA)
where:
Base-Base interactions energy: -835.179
where: short stacking energy: -320.634
Base-Backbone interact. energy: -1.714
local terms energy: -310.914823
where:
bonds (distance) C4'-P energy: -54.274
bonds (distance) P-C4' energy: -61.714
flat angles C4'-P-C4' energy: -64.435
flat angles P-C4'-P energy: -40.302
tors. eta vs tors. theta energy: -90.190
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 357
Temperature: 0.922222
Total energy: -1108.144061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.144061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.879572 (E_RNA)
where:
Base-Base interactions energy: -800.293
where: short stacking energy: -308.296
Base-Backbone interact. energy: -0.862
local terms energy: -307.724716
where:
bonds (distance) C4'-P energy: -60.603
bonds (distance) P-C4' energy: -55.763
flat angles C4'-P-C4' energy: -66.187
flat angles P-C4'-P energy: -41.733
tors. eta vs tors. theta energy: -83.439
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 357
Temperature: 0.983333
Total energy: -1082.392711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.392711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.786646 (E_RNA)
where:
Base-Base interactions energy: -777.403
where: short stacking energy: -301.401
Base-Backbone interact. energy: 0.146
local terms energy: -305.529540
where:
bonds (distance) C4'-P energy: -53.866
bonds (distance) P-C4' energy: -58.912
flat angles C4'-P-C4' energy: -66.695
flat angles P-C4'-P energy: -43.054
tors. eta vs tors. theta energy: -83.003
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 357
Temperature: 1.044444
Total energy: -1001.162022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.162022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.568811 (E_RNA)
where:
Base-Base interactions energy: -723.356
where: short stacking energy: -285.376
Base-Backbone interact. energy: 1.239
local terms energy: -283.451487
where:
bonds (distance) C4'-P energy: -60.729
bonds (distance) P-C4' energy: -50.038
flat angles C4'-P-C4' energy: -61.689
flat angles P-C4'-P energy: -37.621
tors. eta vs tors. theta energy: -73.374
Dist. restrs. and SS energy: 4.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 357
Temperature: 1.105556
Total energy: -987.081412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.081412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.934658 (E_RNA)
where:
Base-Base interactions energy: -716.474
where: short stacking energy: -270.258
Base-Backbone interact. energy: -1.784
local terms energy: -270.676642
where:
bonds (distance) C4'-P energy: -49.973
bonds (distance) P-C4' energy: -44.948
flat angles C4'-P-C4' energy: -61.901
flat angles P-C4'-P energy: -35.801
tors. eta vs tors. theta energy: -78.053
Dist. restrs. and SS energy: 1.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 357
Temperature: 1.166667
Total energy: -966.651179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.651179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.500219 (E_RNA)
where:
Base-Base interactions energy: -703.271
where: short stacking energy: -264.417
Base-Backbone interact. energy: -1.440
local terms energy: -263.788795
where:
bonds (distance) C4'-P energy: -50.230
bonds (distance) P-C4' energy: -48.513
flat angles C4'-P-C4' energy: -58.876
flat angles P-C4'-P energy: -31.330
tors. eta vs tors. theta energy: -74.840
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: 8, replica: 7
=====================================
Write number: 357
Temperature: 1.227778
Total energy: -919.746566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.746566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.464147 (E_RNA)
where:
Base-Base interactions energy: -664.986
where: short stacking energy: -253.801
Base-Backbone interact. energy: -2.313
local terms energy: -255.165347
where:
bonds (distance) C4'-P energy: -43.810
bonds (distance) P-C4' energy: -48.064
flat angles C4'-P-C4' energy: -52.931
flat angles P-C4'-P energy: -35.291
tors. eta vs tors. theta energy: -75.070
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: 9, replica: 10
=====================================
Write number: 357
Temperature: 1.288889
Total energy: -909.790495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.790495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.519437 (E_RNA)
where:
Base-Base interactions energy: -654.131
where: short stacking energy: -240.153
Base-Backbone interact. energy: 5.924
local terms energy: -263.313120
where:
bonds (distance) C4'-P energy: -53.538
bonds (distance) P-C4' energy: -51.208
flat angles C4'-P-C4' energy: -59.519
flat angles P-C4'-P energy: -32.559
tors. eta vs tors. theta energy: -66.489
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: 10, replica: 8
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -829.630214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.630214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.424098 (E_RNA)
where:
Base-Base interactions energy: -615.159
where: short stacking energy: -237.850
Base-Backbone interact. energy: -4.514
local terms energy: -226.750866
where:
bonds (distance) C4'-P energy: -38.740
bonds (distance) P-C4' energy: -43.507
flat angles C4'-P-C4' energy: -55.240
flat angles P-C4'-P energy: -22.831
tors. eta vs tors. theta energy: -66.432
Dist. restrs. and SS energy: 16.794 (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: 6
=====================================
Write number: 358
Temperature: 0.800000
Total energy: -1139.314029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.314029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.749617 (E_RNA)
where:
Base-Base interactions energy: -816.171
where: short stacking energy: -305.312
Base-Backbone interact. energy: -1.030
local terms energy: -322.547925
where:
bonds (distance) C4'-P energy: -64.769
bonds (distance) P-C4' energy: -55.942
flat angles C4'-P-C4' energy: -65.840
flat angles P-C4'-P energy: -49.452
tors. eta vs tors. theta energy: -86.545
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 358
Temperature: 0.861111
Total energy: -1141.624161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.624161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.857167 (E_RNA)
where:
Base-Base interactions energy: -828.736
where: short stacking energy: -313.612
Base-Backbone interact. energy: -1.918
local terms energy: -311.202761
where:
bonds (distance) C4'-P energy: -57.156
bonds (distance) P-C4' energy: -63.087
flat angles C4'-P-C4' energy: -66.828
flat angles P-C4'-P energy: -42.455
tors. eta vs tors. theta energy: -81.676
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 358
Temperature: 0.922222
Total energy: -1089.701509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.701509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.035192 (E_RNA)
where:
Base-Base interactions energy: -778.759
where: short stacking energy: -302.194
Base-Backbone interact. energy: -2.474
local terms energy: -308.801949
where:
bonds (distance) C4'-P energy: -55.793
bonds (distance) P-C4' energy: -56.676
flat angles C4'-P-C4' energy: -63.710
flat angles P-C4'-P energy: -51.024
tors. eta vs tors. theta energy: -81.599
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: 4, replica: 9
=====================================
Write number: 358
Temperature: 0.983333
Total energy: -1055.964283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.964283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.094914 (E_RNA)
where:
Base-Base interactions energy: -760.418
where: short stacking energy: -291.835
Base-Backbone interact. energy: -0.198
local terms energy: -296.479367
where:
bonds (distance) C4'-P energy: -57.760
bonds (distance) P-C4' energy: -48.955
flat angles C4'-P-C4' energy: -62.957
flat angles P-C4'-P energy: -49.019
tors. eta vs tors. theta energy: -77.789
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 358
Temperature: 1.044444
Total energy: -1020.088002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.088002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.179880 (E_RNA)
where:
Base-Base interactions energy: -733.462
where: short stacking energy: -284.136
Base-Backbone interact. energy: -0.607
local terms energy: -289.110714
where:
bonds (distance) C4'-P energy: -51.228
bonds (distance) P-C4' energy: -57.637
flat angles C4'-P-C4' energy: -62.495
flat angles P-C4'-P energy: -43.863
tors. eta vs tors. theta energy: -73.888
Dist. restrs. and SS energy: 3.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 358
Temperature: 1.105556
Total energy: -1000.212366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.212366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.077477 (E_RNA)
where:
Base-Base interactions energy: -735.112
where: short stacking energy: -280.122
Base-Backbone interact. energy: -0.133
local terms energy: -266.831568
where:
bonds (distance) C4'-P energy: -48.768
bonds (distance) P-C4' energy: -49.000
flat angles C4'-P-C4' energy: -48.473
flat angles P-C4'-P energy: -42.201
tors. eta vs tors. theta energy: -78.390
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 358
Temperature: 1.166667
Total energy: -969.677851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.677851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.467977 (E_RNA)
where:
Base-Base interactions energy: -684.139
where: short stacking energy: -253.482
Base-Backbone interact. energy: 0.038
local terms energy: -287.367069
where:
bonds (distance) C4'-P energy: -60.916
bonds (distance) P-C4' energy: -55.687
flat angles C4'-P-C4' energy: -62.525
flat angles P-C4'-P energy: -36.338
tors. eta vs tors. theta energy: -71.902
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 358
Temperature: 1.227778
Total energy: -910.693101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.693101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.085847 (E_RNA)
where:
Base-Base interactions energy: -641.878
where: short stacking energy: -260.672
Base-Backbone interact. energy: -0.832
local terms energy: -273.375288
where:
bonds (distance) C4'-P energy: -56.016
bonds (distance) P-C4' energy: -50.044
flat angles C4'-P-C4' energy: -49.518
flat angles P-C4'-P energy: -44.062
tors. eta vs tors. theta energy: -73.736
Dist. restrs. and SS energy: 5.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 358
Temperature: 1.288889
Total energy: -909.206163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.206163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.042595 (E_RNA)
where:
Base-Base interactions energy: -680.593
where: short stacking energy: -253.346
Base-Backbone interact. energy: 1.194
local terms energy: -231.643976
where:
bonds (distance) C4'-P energy: -39.025
bonds (distance) P-C4' energy: -43.089
flat angles C4'-P-C4' energy: -52.789
flat angles P-C4'-P energy: -34.192
tors. eta vs tors. theta energy: -62.550
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -843.154124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.154124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.147597 (E_RNA)
where:
Base-Base interactions energy: -589.346
where: short stacking energy: -220.833
Base-Backbone interact. energy: -1.073
local terms energy: -258.728479
where:
bonds (distance) C4'-P energy: -45.093
bonds (distance) P-C4' energy: -53.976
flat angles C4'-P-C4' energy: -54.854
flat angles P-C4'-P energy: -39.773
tors. eta vs tors. theta energy: -65.033
Dist. restrs. and SS energy: 5.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 359
Temperature: 0.800000
Total energy: -1149.619819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.619819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.724486 (E_RNA)
where:
Base-Base interactions energy: -832.317
where: short stacking energy: -309.617
Base-Backbone interact. energy: -2.881
local terms energy: -315.525864
where:
bonds (distance) C4'-P energy: -56.834
bonds (distance) P-C4' energy: -55.720
flat angles C4'-P-C4' energy: -66.629
flat angles P-C4'-P energy: -47.291
tors. eta vs tors. theta energy: -89.052
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: 5
=====================================
Write number: 359
Temperature: 0.861111
Total energy: -1132.980515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.980515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.765482 (E_RNA)
where:
Base-Base interactions energy: -823.988
where: short stacking energy: -314.051
Base-Backbone interact. energy: -1.429
local terms energy: -308.348447
where:
bonds (distance) C4'-P energy: -53.482
bonds (distance) P-C4' energy: -61.806
flat angles C4'-P-C4' energy: -65.586
flat angles P-C4'-P energy: -42.236
tors. eta vs tors. theta energy: -85.238
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 359
Temperature: 0.922222
Total energy: -1092.968641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.968641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.308812 (E_RNA)
where:
Base-Base interactions energy: -781.893
where: short stacking energy: -301.442
Base-Backbone interact. energy: -0.607
local terms energy: -310.808825
where:
bonds (distance) C4'-P energy: -61.191
bonds (distance) P-C4' energy: -58.044
flat angles C4'-P-C4' energy: -64.217
flat angles P-C4'-P energy: -38.970
tors. eta vs tors. theta energy: -88.388
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 359
Temperature: 0.983333
Total energy: -1080.617457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.617457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.346079 (E_RNA)
where:
Base-Base interactions energy: -791.974
where: short stacking energy: -300.017
Base-Backbone interact. energy: 0.259
local terms energy: -289.630544
where:
bonds (distance) C4'-P energy: -59.030
bonds (distance) P-C4' energy: -57.421
flat angles C4'-P-C4' energy: -64.580
flat angles P-C4'-P energy: -30.917
tors. eta vs tors. theta energy: -77.682
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 359
Temperature: 1.044444
Total energy: -1013.578002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.578002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.501788 (E_RNA)
where:
Base-Base interactions energy: -727.991
where: short stacking energy: -280.572
Base-Backbone interact. energy: -0.490
local terms energy: -288.021268
where:
bonds (distance) C4'-P energy: -55.205
bonds (distance) P-C4' energy: -51.841
flat angles C4'-P-C4' energy: -59.834
flat angles P-C4'-P energy: -43.860
tors. eta vs tors. theta energy: -77.281
Dist. restrs. and SS energy: 2.924 (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: 2
=====================================
Write number: 359
Temperature: 1.105556
Total energy: -1008.328194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.328194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.423424 (E_RNA)
where:
Base-Base interactions energy: -727.180
where: short stacking energy: -272.846
Base-Backbone interact. energy: 0.780
local terms energy: -283.023759
where:
bonds (distance) C4'-P energy: -55.168
bonds (distance) P-C4' energy: -56.843
flat angles C4'-P-C4' energy: -62.740
flat angles P-C4'-P energy: -28.408
tors. eta vs tors. theta energy: -79.864
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: 1
=====================================
Write number: 359
Temperature: 1.166667
Total energy: -948.824353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.824353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.075440 (E_RNA)
where:
Base-Base interactions energy: -685.522
where: short stacking energy: -264.329
Base-Backbone interact. energy: -2.085
local terms energy: -264.468060
where:
bonds (distance) C4'-P energy: -44.837
bonds (distance) P-C4' energy: -51.605
flat angles C4'-P-C4' energy: -52.356
flat angles P-C4'-P energy: -48.107
tors. eta vs tors. theta energy: -67.562
Dist. restrs. and SS energy: 3.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 359
Temperature: 1.227778
Total energy: -914.559637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.559637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.169949 (E_RNA)
where:
Base-Base interactions energy: -672.711
where: short stacking energy: -249.436
Base-Backbone interact. energy: -0.008
local terms energy: -243.451118
where:
bonds (distance) C4'-P energy: -37.224
bonds (distance) P-C4' energy: -46.263
flat angles C4'-P-C4' energy: -49.594
flat angles P-C4'-P energy: -43.495
tors. eta vs tors. theta energy: -66.875
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: 7
=====================================
Write number: 359
Temperature: 1.288889
Total energy: -868.146431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.146431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.865501 (E_RNA)
where:
Base-Base interactions energy: -634.690
where: short stacking energy: -233.647
Base-Backbone interact. energy: -2.626
local terms energy: -236.549892
where:
bonds (distance) C4'-P energy: -46.198
bonds (distance) P-C4' energy: -36.357
flat angles C4'-P-C4' energy: -45.214
flat angles P-C4'-P energy: -39.540
tors. eta vs tors. theta energy: -69.240
Dist. restrs. and SS energy: 5.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -835.761492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.761492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.604603 (E_RNA)
where:
Base-Base interactions energy: -592.793
where: short stacking energy: -238.405
Base-Backbone interact. energy: 2.420
local terms energy: -255.231639
where:
bonds (distance) C4'-P energy: -41.710
bonds (distance) P-C4' energy: -52.076
flat angles C4'-P-C4' energy: -57.394
flat angles P-C4'-P energy: -38.254
tors. eta vs tors. theta energy: -65.797
Dist. restrs. and SS energy: 9.843 (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: 5
=====================================
Write number: 360
Temperature: 0.800000
Total energy: -1135.129834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.129834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.361903 (E_RNA)
where:
Base-Base interactions energy: -810.276
where: short stacking energy: -320.399
Base-Backbone interact. energy: -0.926
local terms energy: -324.159472
where:
bonds (distance) C4'-P energy: -61.692
bonds (distance) P-C4' energy: -58.560
flat angles C4'-P-C4' energy: -68.821
flat angles P-C4'-P energy: -45.250
tors. eta vs tors. theta energy: -89.837
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 360
Temperature: 0.861111
Total energy: -1123.739048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.739048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.114832 (E_RNA)
where:
Base-Base interactions energy: -806.311
where: short stacking energy: -305.684
Base-Backbone interact. energy: -0.644
local terms energy: -317.159816
where:
bonds (distance) C4'-P energy: -65.999
bonds (distance) P-C4' energy: -54.603
flat angles C4'-P-C4' energy: -63.826
flat angles P-C4'-P energy: -50.337
tors. eta vs tors. theta energy: -82.394
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 360
Temperature: 0.922222
Total energy: -1079.303087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.303087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.025377 (E_RNA)
where:
Base-Base interactions energy: -773.996
where: short stacking energy: -287.476
Base-Backbone interact. energy: -1.709
local terms energy: -304.319780
where:
bonds (distance) C4'-P energy: -60.102
bonds (distance) P-C4' energy: -62.746
flat angles C4'-P-C4' energy: -58.413
flat angles P-C4'-P energy: -42.619
tors. eta vs tors. theta energy: -80.439
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: 4, replica: 9
=====================================
Write number: 360
Temperature: 0.983333
Total energy: -1065.350390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.350390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.737527 (E_RNA)
where:
Base-Base interactions energy: -757.192
where: short stacking energy: -288.329
Base-Backbone interact. energy: -1.090
local terms energy: -307.455590
where:
bonds (distance) C4'-P energy: -56.676
bonds (distance) P-C4' energy: -64.192
flat angles C4'-P-C4' energy: -63.135
flat angles P-C4'-P energy: -49.175
tors. eta vs tors. theta energy: -74.279
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: 2
=====================================
Write number: 360
Temperature: 1.044444
Total energy: -1019.877799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.877799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.540594 (E_RNA)
where:
Base-Base interactions energy: -751.954
where: short stacking energy: -275.699
Base-Backbone interact. energy: 0.369
local terms energy: -268.955334
where:
bonds (distance) C4'-P energy: -52.184
bonds (distance) P-C4' energy: -47.890
flat angles C4'-P-C4' energy: -50.668
flat angles P-C4'-P energy: -38.816
tors. eta vs tors. theta energy: -79.397
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: 3
=====================================
Write number: 360
Temperature: 1.105556
Total energy: -998.989819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.989819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.451314 (E_RNA)
where:
Base-Base interactions energy: -721.593
where: short stacking energy: -260.453
Base-Backbone interact. energy: 3.052
local terms energy: -281.910335
where:
bonds (distance) C4'-P energy: -51.515
bonds (distance) P-C4' energy: -59.101
flat angles C4'-P-C4' energy: -53.730
flat angles P-C4'-P energy: -40.928
tors. eta vs tors. theta energy: -76.637
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: 7, replica: 1
=====================================
Write number: 360
Temperature: 1.166667
Total energy: -955.564905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.564905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.440575 (E_RNA)
where:
Base-Base interactions energy: -671.109
where: short stacking energy: -270.784
Base-Backbone interact. energy: -1.874
local terms energy: -285.457150
where:
bonds (distance) C4'-P energy: -56.830
bonds (distance) P-C4' energy: -56.810
flat angles C4'-P-C4' energy: -53.891
flat angles P-C4'-P energy: -45.097
tors. eta vs tors. theta energy: -72.830
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: 8, replica: 10
=====================================
Write number: 360
Temperature: 1.227778
Total energy: -912.187597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.187597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.604305 (E_RNA)
where:
Base-Base interactions energy: -671.707
where: short stacking energy: -253.666
Base-Backbone interact. energy: 2.628
local terms energy: -244.524587
where:
bonds (distance) C4'-P energy: -46.210
bonds (distance) P-C4' energy: -52.704
flat angles C4'-P-C4' energy: -53.877
flat angles P-C4'-P energy: -27.960
tors. eta vs tors. theta energy: -63.774
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: 9, replica: 7
=====================================
Write number: 360
Temperature: 1.288889
Total energy: -891.365184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.365184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.990250 (E_RNA)
where:
Base-Base interactions energy: -646.474
where: short stacking energy: -244.217
Base-Backbone interact. energy: -0.684
local terms energy: -248.831957
where:
bonds (distance) C4'-P energy: -55.308
bonds (distance) P-C4' energy: -43.962
flat angles C4'-P-C4' energy: -52.856
flat angles P-C4'-P energy: -28.601
tors. eta vs tors. theta energy: -68.105
Dist. restrs. and SS energy: 4.625 (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: 8
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -834.948451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.948451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.577583 (E_RNA)
where:
Base-Base interactions energy: -591.037
where: short stacking energy: -230.614
Base-Backbone interact. energy: 0.251
local terms energy: -250.791458
where:
bonds (distance) C4'-P energy: -49.996
bonds (distance) P-C4' energy: -50.047
flat angles C4'-P-C4' energy: -39.705
flat angles P-C4'-P energy: -38.770
tors. eta vs tors. theta energy: -72.273
Dist. restrs. and SS energy: 6.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 361
Temperature: 0.800000
Total energy: -1152.176345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.176345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.549216 (E_RNA)
where:
Base-Base interactions energy: -828.175
where: short stacking energy: -314.066
Base-Backbone interact. energy: -0.986
local terms energy: -323.387327
where:
bonds (distance) C4'-P energy: -61.237
bonds (distance) P-C4' energy: -58.918
flat angles C4'-P-C4' energy: -65.508
flat angles P-C4'-P energy: -47.987
tors. eta vs tors. theta energy: -89.737
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: 6
=====================================
Write number: 361
Temperature: 0.861111
Total energy: -1112.967376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.967376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.536651 (E_RNA)
where:
Base-Base interactions energy: -798.558
where: short stacking energy: -282.817
Base-Backbone interact. energy: 0.282
local terms energy: -315.259812
where:
bonds (distance) C4'-P energy: -68.067
bonds (distance) P-C4' energy: -66.350
flat angles C4'-P-C4' energy: -61.503
flat angles P-C4'-P energy: -40.200
tors. eta vs tors. theta energy: -79.140
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 361
Temperature: 0.922222
Total energy: -1096.115147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.115147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.587113 (E_RNA)
where:
Base-Base interactions energy: -787.527
where: short stacking energy: -308.821
Base-Backbone interact. energy: 2.550
local terms energy: -311.609140
where:
bonds (distance) C4'-P energy: -56.153
bonds (distance) P-C4' energy: -58.928
flat angles C4'-P-C4' energy: -67.656
flat angles P-C4'-P energy: -44.118
tors. eta vs tors. theta energy: -84.753
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 361
Temperature: 0.983333
Total energy: -1060.617276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.617276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.762577 (E_RNA)
where:
Base-Base interactions energy: -776.308
where: short stacking energy: -283.699
Base-Backbone interact. energy: -0.399
local terms energy: -285.055094
where:
bonds (distance) C4'-P energy: -51.774
bonds (distance) P-C4' energy: -57.509
flat angles C4'-P-C4' energy: -62.088
flat angles P-C4'-P energy: -35.138
tors. eta vs tors. theta energy: -78.545
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 361
Temperature: 1.044444
Total energy: -1029.693758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.693758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.007773 (E_RNA)
where:
Base-Base interactions energy: -756.028
where: short stacking energy: -283.185
Base-Backbone interact. energy: -0.594
local terms energy: -273.385628
where:
bonds (distance) C4'-P energy: -47.119
bonds (distance) P-C4' energy: -47.271
flat angles C4'-P-C4' energy: -63.303
flat angles P-C4'-P energy: -38.328
tors. eta vs tors. theta energy: -77.365
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: 3
=====================================
Write number: 361
Temperature: 1.105556
Total energy: -999.983685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.983685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.283959 (E_RNA)
where:
Base-Base interactions energy: -731.768
where: short stacking energy: -270.230
Base-Backbone interact. energy: -1.702
local terms energy: -267.813718
where:
bonds (distance) C4'-P energy: -40.585
bonds (distance) P-C4' energy: -52.577
flat angles C4'-P-C4' energy: -56.093
flat angles P-C4'-P energy: -44.780
tors. eta vs tors. theta energy: -73.779
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 361
Temperature: 1.166667
Total energy: -943.376107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.376107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.152058 (E_RNA)
where:
Base-Base interactions energy: -682.612
where: short stacking energy: -261.075
Base-Backbone interact. energy: -1.494
local terms energy: -264.045639
where:
bonds (distance) C4'-P energy: -50.587
bonds (distance) P-C4' energy: -52.769
flat angles C4'-P-C4' energy: -55.685
flat angles P-C4'-P energy: -38.387
tors. eta vs tors. theta energy: -66.618
Dist. restrs. and SS energy: 4.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 361
Temperature: 1.227778
Total energy: -926.064409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.064409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.054403 (E_RNA)
where:
Base-Base interactions energy: -657.835
where: short stacking energy: -250.308
Base-Backbone interact. energy: -1.989
local terms energy: -268.230443
where:
bonds (distance) C4'-P energy: -43.920
bonds (distance) P-C4' energy: -60.140
flat angles C4'-P-C4' energy: -56.371
flat angles P-C4'-P energy: -39.339
tors. eta vs tors. theta energy: -68.460
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 361
Temperature: 1.288889
Total energy: -897.751524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.751524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.983291 (E_RNA)
where:
Base-Base interactions energy: -652.277
where: short stacking energy: -258.752
Base-Backbone interact. energy: -0.880
local terms energy: -246.826104
where:
bonds (distance) C4'-P energy: -50.479
bonds (distance) P-C4' energy: -43.020
flat angles C4'-P-C4' energy: -58.110
flat angles P-C4'-P energy: -30.299
tors. eta vs tors. theta energy: -64.918
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: 10, replica: 8
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -819.044449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.044449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.971267 (E_RNA)
where:
Base-Base interactions energy: -591.006
where: short stacking energy: -223.370
Base-Backbone interact. energy: -1.651
local terms energy: -235.314192
where:
bonds (distance) C4'-P energy: -44.848
bonds (distance) P-C4' energy: -51.268
flat angles C4'-P-C4' energy: -61.299
flat angles P-C4'-P energy: -30.584
tors. eta vs tors. theta energy: -47.316
Dist. restrs. and SS energy: 8.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 362
Temperature: 0.800000
Total energy: -1141.417502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.417502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.958880 (E_RNA)
where:
Base-Base interactions energy: -814.468
where: short stacking energy: -310.339
Base-Backbone interact. energy: -1.064
local terms energy: -326.426910
where:
bonds (distance) C4'-P energy: -62.451
bonds (distance) P-C4' energy: -69.473
flat angles C4'-P-C4' energy: -63.336
flat angles P-C4'-P energy: -42.008
tors. eta vs tors. theta energy: -89.159
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: 6
=====================================
Write number: 362
Temperature: 0.861111
Total energy: -1111.392910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.392910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.313481 (E_RNA)
where:
Base-Base interactions energy: -800.410
where: short stacking energy: -304.715
Base-Backbone interact. energy: -0.045
local terms energy: -311.858010
where:
bonds (distance) C4'-P energy: -63.121
bonds (distance) P-C4' energy: -55.779
flat angles C4'-P-C4' energy: -66.819
flat angles P-C4'-P energy: -37.741
tors. eta vs tors. theta energy: -88.398
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 362
Temperature: 0.922222
Total energy: -1106.124492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.124492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.629764 (E_RNA)
where:
Base-Base interactions energy: -783.248
where: short stacking energy: -303.959
Base-Backbone interact. energy: -1.922
local terms energy: -321.459866
where:
bonds (distance) C4'-P energy: -63.530
bonds (distance) P-C4' energy: -63.047
flat angles C4'-P-C4' energy: -66.041
flat angles P-C4'-P energy: -44.164
tors. eta vs tors. theta energy: -84.677
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 362
Temperature: 0.983333
Total energy: -1053.879026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.879026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.867512 (E_RNA)
where:
Base-Base interactions energy: -747.231
where: short stacking energy: -281.060
Base-Backbone interact. energy: 4.153
local terms energy: -311.789184
where:
bonds (distance) C4'-P energy: -60.941
bonds (distance) P-C4' energy: -59.092
flat angles C4'-P-C4' energy: -73.224
flat angles P-C4'-P energy: -38.177
tors. eta vs tors. theta energy: -80.355
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: 5, replica: 2
=====================================
Write number: 362
Temperature: 1.044444
Total energy: -1025.566956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.566956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.245815 (E_RNA)
where:
Base-Base interactions energy: -737.568
where: short stacking energy: -278.453
Base-Backbone interact. energy: 0.134
local terms energy: -288.811157
where:
bonds (distance) C4'-P energy: -53.848
bonds (distance) P-C4' energy: -53.987
flat angles C4'-P-C4' energy: -62.816
flat angles P-C4'-P energy: -43.150
tors. eta vs tors. theta energy: -75.010
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 362
Temperature: 1.105556
Total energy: -1026.725939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.725939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.807389 (E_RNA)
where:
Base-Base interactions energy: -738.298
where: short stacking energy: -280.689
Base-Backbone interact. energy: -2.349
local terms energy: -289.160573
where:
bonds (distance) C4'-P energy: -42.800
bonds (distance) P-C4' energy: -51.851
flat angles C4'-P-C4' energy: -63.774
flat angles P-C4'-P energy: -47.240
tors. eta vs tors. theta energy: -83.495
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: 7, replica: 7
=====================================
Write number: 362
Temperature: 1.166667
Total energy: -945.475344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.475344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.705189 (E_RNA)
where:
Base-Base interactions energy: -670.896
where: short stacking energy: -256.116
Base-Backbone interact. energy: -1.649
local terms energy: -276.160486
where:
bonds (distance) C4'-P energy: -57.177
bonds (distance) P-C4' energy: -53.933
flat angles C4'-P-C4' energy: -51.237
flat angles P-C4'-P energy: -43.313
tors. eta vs tors. theta energy: -70.500
Dist. restrs. and SS energy: 3.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 362
Temperature: 1.227778
Total energy: -916.591325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.591325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.082991 (E_RNA)
where:
Base-Base interactions energy: -662.446
where: short stacking energy: -258.982
Base-Backbone interact. energy: -0.002
local terms energy: -259.635383
where:
bonds (distance) C4'-P energy: -46.111
bonds (distance) P-C4' energy: -43.496
flat angles C4'-P-C4' energy: -52.850
flat angles P-C4'-P energy: -43.385
tors. eta vs tors. theta energy: -73.792
Dist. restrs. and SS energy: 5.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 362
Temperature: 1.288889
Total energy: -904.503279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.503279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.717419 (E_RNA)
where:
Base-Base interactions energy: -659.689
where: short stacking energy: -249.439
Base-Backbone interact. energy: 1.673
local terms energy: -248.701965
where:
bonds (distance) C4'-P energy: -53.384
bonds (distance) P-C4' energy: -49.662
flat angles C4'-P-C4' energy: -52.235
flat angles P-C4'-P energy: -28.548
tors. eta vs tors. theta energy: -64.872
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -835.564093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.564093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.477440 (E_RNA)
where:
Base-Base interactions energy: -602.821
where: short stacking energy: -235.499
Base-Backbone interact. energy: -0.967
local terms energy: -238.689313
where:
bonds (distance) C4'-P energy: -52.851
bonds (distance) P-C4' energy: -54.329
flat angles C4'-P-C4' energy: -48.100
flat angles P-C4'-P energy: -22.333
tors. eta vs tors. theta energy: -61.077
Dist. restrs. and SS energy: 6.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 363
Temperature: 0.800000
Total energy: -1147.823209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.823209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.086588 (E_RNA)
where:
Base-Base interactions energy: -810.531
where: short stacking energy: -313.689
Base-Backbone interact. energy: -0.269
local terms energy: -337.286746
where:
bonds (distance) C4'-P energy: -64.668
bonds (distance) P-C4' energy: -63.884
flat angles C4'-P-C4' energy: -70.157
flat angles P-C4'-P energy: -49.777
tors. eta vs tors. theta energy: -88.801
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 363
Temperature: 0.861111
Total energy: -1121.158045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.158045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.743777 (E_RNA)
where:
Base-Base interactions energy: -824.056
where: short stacking energy: -293.369
Base-Backbone interact. energy: -1.090
local terms energy: -296.597756
where:
bonds (distance) C4'-P energy: -60.010
bonds (distance) P-C4' energy: -45.896
flat angles C4'-P-C4' energy: -66.937
flat angles P-C4'-P energy: -42.993
tors. eta vs tors. theta energy: -80.761
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: 4
=====================================
Write number: 363
Temperature: 0.922222
Total energy: -1093.198545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.198545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.925043 (E_RNA)
where:
Base-Base interactions energy: -775.676
where: short stacking energy: -304.955
Base-Backbone interact. energy: -0.905
local terms energy: -317.344019
where:
bonds (distance) C4'-P energy: -56.337
bonds (distance) P-C4' energy: -62.822
flat angles C4'-P-C4' energy: -69.208
flat angles P-C4'-P energy: -41.338
tors. eta vs tors. theta energy: -87.638
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 363
Temperature: 0.983333
Total energy: -1063.573275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.573275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.123646 (E_RNA)
where:
Base-Base interactions energy: -772.359
where: short stacking energy: -290.038
Base-Backbone interact. energy: 1.829
local terms energy: -293.594351
where:
bonds (distance) C4'-P energy: -48.025
bonds (distance) P-C4' energy: -57.420
flat angles C4'-P-C4' energy: -69.801
flat angles P-C4'-P energy: -42.894
tors. eta vs tors. theta energy: -75.455
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: 5, replica: 2
=====================================
Write number: 363
Temperature: 1.044444
Total energy: -1030.724679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.724679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.981611 (E_RNA)
where:
Base-Base interactions energy: -747.887
where: short stacking energy: -295.687
Base-Backbone interact. energy: 1.092
local terms energy: -285.186736
where:
bonds (distance) C4'-P energy: -49.944
bonds (distance) P-C4' energy: -65.169
flat angles C4'-P-C4' energy: -53.321
flat angles P-C4'-P energy: -41.489
tors. eta vs tors. theta energy: -75.264
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: 6, replica: 3
=====================================
Write number: 363
Temperature: 1.105556
Total energy: -991.374960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.374960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.772799 (E_RNA)
where:
Base-Base interactions energy: -717.113
where: short stacking energy: -269.181
Base-Backbone interact. energy: 2.454
local terms energy: -280.112958
where:
bonds (distance) C4'-P energy: -42.351
bonds (distance) P-C4' energy: -60.668
flat angles C4'-P-C4' energy: -50.426
flat angles P-C4'-P energy: -47.383
tors. eta vs tors. theta energy: -79.285
Dist. restrs. and SS energy: 3.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 363
Temperature: 1.166667
Total energy: -955.400482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.400482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.719073 (E_RNA)
where:
Base-Base interactions energy: -689.188
where: short stacking energy: -254.534
Base-Backbone interact. energy: -2.581
local terms energy: -266.950282
where:
bonds (distance) C4'-P energy: -49.361
bonds (distance) P-C4' energy: -46.695
flat angles C4'-P-C4' energy: -59.760
flat angles P-C4'-P energy: -36.366
tors. eta vs tors. theta energy: -74.768
Dist. restrs. and SS energy: 3.319 (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: 1
=====================================
Write number: 363
Temperature: 1.227778
Total energy: -934.125324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.125324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.457346 (E_RNA)
where:
Base-Base interactions energy: -659.510
where: short stacking energy: -260.159
Base-Backbone interact. energy: -1.572
local terms energy: -279.375093
where:
bonds (distance) C4'-P energy: -52.846
bonds (distance) P-C4' energy: -52.454
flat angles C4'-P-C4' energy: -58.902
flat angles P-C4'-P energy: -41.064
tors. eta vs tors. theta energy: -74.110
Dist. restrs. and SS energy: 6.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 363
Temperature: 1.288889
Total energy: -888.803467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.803467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.624013 (E_RNA)
where:
Base-Base interactions energy: -656.038
where: short stacking energy: -257.761
Base-Backbone interact. energy: -1.783
local terms energy: -234.802894
where:
bonds (distance) C4'-P energy: -42.495
bonds (distance) P-C4' energy: -43.269
flat angles C4'-P-C4' energy: -56.933
flat angles P-C4'-P energy: -27.625
tors. eta vs tors. theta energy: -64.481
Dist. restrs. and SS energy: 3.821 (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: 363
Temperature: 1.350000
Total energy: -844.597218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.597218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.428379 (E_RNA)
where:
Base-Base interactions energy: -623.473
where: short stacking energy: -231.631
Base-Backbone interact. energy: 2.906
local terms energy: -227.861854
where:
bonds (distance) C4'-P energy: -46.786
bonds (distance) P-C4' energy: -37.932
flat angles C4'-P-C4' energy: -43.437
flat angles P-C4'-P energy: -32.696
tors. eta vs tors. theta energy: -67.011
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 364
Temperature: 0.800000
Total energy: -1149.827273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.827273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.058446 (E_RNA)
where:
Base-Base interactions energy: -841.949
where: short stacking energy: -318.989
Base-Backbone interact. energy: 2.331
local terms energy: -310.439934
where:
bonds (distance) C4'-P energy: -57.199
bonds (distance) P-C4' energy: -67.072
flat angles C4'-P-C4' energy: -58.782
flat angles P-C4'-P energy: -42.038
tors. eta vs tors. theta energy: -85.349
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 364
Temperature: 0.861111
Total energy: -1126.248350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.248350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.887358 (E_RNA)
where:
Base-Base interactions energy: -812.525
where: short stacking energy: -297.880
Base-Backbone interact. energy: -1.542
local terms energy: -313.819630
where:
bonds (distance) C4'-P energy: -48.535
bonds (distance) P-C4' energy: -61.447
flat angles C4'-P-C4' energy: -67.418
flat angles P-C4'-P energy: -52.340
tors. eta vs tors. theta energy: -84.081
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 364
Temperature: 0.922222
Total energy: -1088.109127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.109127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.580757 (E_RNA)
where:
Base-Base interactions energy: -784.957
where: short stacking energy: -308.423
Base-Backbone interact. energy: -1.146
local terms energy: -303.477708
where:
bonds (distance) C4'-P energy: -53.535
bonds (distance) P-C4' energy: -49.379
flat angles C4'-P-C4' energy: -70.162
flat angles P-C4'-P energy: -43.252
tors. eta vs tors. theta energy: -87.150
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 364
Temperature: 0.983333
Total energy: -1051.539843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.539843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.155633 (E_RNA)
where:
Base-Base interactions energy: -754.937
where: short stacking energy: -276.484
Base-Backbone interact. energy: 1.314
local terms energy: -301.532637
where:
bonds (distance) C4'-P energy: -53.649
bonds (distance) P-C4' energy: -60.456
flat angles C4'-P-C4' energy: -61.281
flat angles P-C4'-P energy: -46.994
tors. eta vs tors. theta energy: -79.153
Dist. restrs. and SS energy: 3.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 364
Temperature: 1.044444
Total energy: -1026.103247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.103247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.007937 (E_RNA)
where:
Base-Base interactions energy: -737.906
where: short stacking energy: -287.421
Base-Backbone interact. energy: 0.520
local terms energy: -289.621572
where:
bonds (distance) C4'-P energy: -55.526
bonds (distance) P-C4' energy: -56.160
flat angles C4'-P-C4' energy: -64.074
flat angles P-C4'-P energy: -38.332
tors. eta vs tors. theta energy: -75.529
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 364
Temperature: 1.105556
Total energy: -986.234092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.234092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.026999 (E_RNA)
where:
Base-Base interactions energy: -713.176
where: short stacking energy: -282.686
Base-Backbone interact. energy: -3.254
local terms energy: -271.596500
where:
bonds (distance) C4'-P energy: -51.355
bonds (distance) P-C4' energy: -54.046
flat angles C4'-P-C4' energy: -53.239
flat angles P-C4'-P energy: -36.990
tors. eta vs tors. theta energy: -75.967
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 364
Temperature: 1.166667
Total energy: -964.082897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.082897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.909399 (E_RNA)
where:
Base-Base interactions energy: -692.660
where: short stacking energy: -269.167
Base-Backbone interact. energy: -1.296
local terms energy: -273.953055
where:
bonds (distance) C4'-P energy: -50.056
bonds (distance) P-C4' energy: -50.319
flat angles C4'-P-C4' energy: -54.586
flat angles P-C4'-P energy: -39.175
tors. eta vs tors. theta energy: -79.817
Dist. restrs. and SS energy: 3.827 (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: 7
=====================================
Write number: 364
Temperature: 1.227778
Total energy: -953.386451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.386451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.964564 (E_RNA)
where:
Base-Base interactions energy: -703.094
where: short stacking energy: -266.610
Base-Backbone interact. energy: 4.736
local terms energy: -256.606864
where:
bonds (distance) C4'-P energy: -54.427
bonds (distance) P-C4' energy: -46.543
flat angles C4'-P-C4' energy: -50.490
flat angles P-C4'-P energy: -33.652
tors. eta vs tors. theta energy: -71.496
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: 8
=====================================
Write number: 364
Temperature: 1.288889
Total energy: -844.366549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.366549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.216512 (E_RNA)
where:
Base-Base interactions energy: -631.652
where: short stacking energy: -253.860
Base-Backbone interact. energy: 3.674
local terms energy: -224.238027
where:
bonds (distance) C4'-P energy: -38.786
bonds (distance) P-C4' energy: -51.472
flat angles C4'-P-C4' energy: -45.279
flat angles P-C4'-P energy: -26.899
tors. eta vs tors. theta energy: -61.801
Dist. restrs. and SS energy: 7.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -861.546846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.546846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.156893 (E_RNA)
where:
Base-Base interactions energy: -642.241
where: short stacking energy: -234.290
Base-Backbone interact. energy: 0.183
local terms energy: -224.099020
where:
bonds (distance) C4'-P energy: -41.382
bonds (distance) P-C4' energy: -42.743
flat angles C4'-P-C4' energy: -50.796
flat angles P-C4'-P energy: -25.676
tors. eta vs tors. theta energy: -63.502
Dist. restrs. and SS energy: 4.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 365
Temperature: 0.800000
Total energy: -1148.820130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.820130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.368548 (E_RNA)
where:
Base-Base interactions energy: -839.052
where: short stacking energy: -315.516
Base-Backbone interact. energy: -0.423
local terms energy: -309.893659
where:
bonds (distance) C4'-P energy: -50.494
bonds (distance) P-C4' energy: -60.844
flat angles C4'-P-C4' energy: -69.121
flat angles P-C4'-P energy: -42.221
tors. eta vs tors. theta energy: -87.213
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: 6
=====================================
Write number: 365
Temperature: 0.861111
Total energy: -1129.739918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.739918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.282720 (E_RNA)
where:
Base-Base interactions energy: -819.854
where: short stacking energy: -300.876
Base-Backbone interact. energy: -1.397
local terms energy: -309.031530
where:
bonds (distance) C4'-P energy: -65.500
bonds (distance) P-C4' energy: -66.392
flat angles C4'-P-C4' energy: -62.459
flat angles P-C4'-P energy: -35.682
tors. eta vs tors. theta energy: -78.998
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: 3, replica: 4
=====================================
Write number: 365
Temperature: 0.922222
Total energy: -1097.437227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.437227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.963439 (E_RNA)
where:
Base-Base interactions energy: -795.474
where: short stacking energy: -313.590
Base-Backbone interact. energy: 1.638
local terms energy: -304.127986
where:
bonds (distance) C4'-P energy: -47.487
bonds (distance) P-C4' energy: -58.009
flat angles C4'-P-C4' energy: -67.315
flat angles P-C4'-P energy: -46.066
tors. eta vs tors. theta energy: -85.251
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: 4, replica: 9
=====================================
Write number: 365
Temperature: 0.983333
Total energy: -1070.877277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.877277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.363622 (E_RNA)
where:
Base-Base interactions energy: -775.413
where: short stacking energy: -297.778
Base-Backbone interact. energy: 0.669
local terms energy: -296.619815
where:
bonds (distance) C4'-P energy: -56.408
bonds (distance) P-C4' energy: -59.069
flat angles C4'-P-C4' energy: -61.948
flat angles P-C4'-P energy: -37.238
tors. eta vs tors. theta energy: -81.956
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: 5, replica: 2
=====================================
Write number: 365
Temperature: 1.044444
Total energy: -1023.176288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.176288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.876187 (E_RNA)
where:
Base-Base interactions energy: -750.729
where: short stacking energy: -286.147
Base-Backbone interact. energy: 0.774
local terms energy: -273.921045
where:
bonds (distance) C4'-P energy: -58.113
bonds (distance) P-C4' energy: -40.103
flat angles C4'-P-C4' energy: -65.910
flat angles P-C4'-P energy: -32.428
tors. eta vs tors. theta energy: -77.368
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 365
Temperature: 1.105556
Total energy: -960.523197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.523197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.948637 (E_RNA)
where:
Base-Base interactions energy: -689.775
where: short stacking energy: -270.573
Base-Backbone interact. energy: -0.014
local terms energy: -275.159199
where:
bonds (distance) C4'-P energy: -50.337
bonds (distance) P-C4' energy: -55.936
flat angles C4'-P-C4' energy: -56.366
flat angles P-C4'-P energy: -37.898
tors. eta vs tors. theta energy: -74.622
Dist. restrs. and SS energy: 4.425 (S_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: 365
Temperature: 1.166667
Total energy: -937.802733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.802733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.838079 (E_RNA)
where:
Base-Base interactions energy: -675.672
where: short stacking energy: -262.223
Base-Backbone interact. energy: 2.079
local terms energy: -265.244742
where:
bonds (distance) C4'-P energy: -41.834
bonds (distance) P-C4' energy: -50.684
flat angles C4'-P-C4' energy: -51.857
flat angles P-C4'-P energy: -38.996
tors. eta vs tors. theta energy: -81.874
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 365
Temperature: 1.227778
Total energy: -902.775818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.775818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.828097 (E_RNA)
where:
Base-Base interactions energy: -642.123
where: short stacking energy: -228.424
Base-Backbone interact. energy: -0.449
local terms energy: -266.256104
where:
bonds (distance) C4'-P energy: -42.990
bonds (distance) P-C4' energy: -51.912
flat angles C4'-P-C4' energy: -52.241
flat angles P-C4'-P energy: -47.397
tors. eta vs tors. theta energy: -71.716
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: 9, replica: 8
=====================================
Write number: 365
Temperature: 1.288889
Total energy: -858.374929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.374929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.118831 (E_RNA)
where:
Base-Base interactions energy: -622.249
where: short stacking energy: -252.020
Base-Backbone interact. energy: -1.357
local terms energy: -239.512878
where:
bonds (distance) C4'-P energy: -46.190
bonds (distance) P-C4' energy: -50.489
flat angles C4'-P-C4' energy: -45.656
flat angles P-C4'-P energy: -29.699
tors. eta vs tors. theta energy: -67.479
Dist. restrs. and SS energy: 4.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -843.553984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.553984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.713292 (E_RNA)
where:
Base-Base interactions energy: -614.435
where: short stacking energy: -214.091
Base-Backbone interact. energy: 0.975
local terms energy: -233.253802
where:
bonds (distance) C4'-P energy: -49.212
bonds (distance) P-C4' energy: -47.463
flat angles C4'-P-C4' energy: -47.827
flat angles P-C4'-P energy: -29.106
tors. eta vs tors. theta energy: -59.646
Dist. restrs. and SS energy: 3.159 (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: 5
=====================================
Write number: 366
Temperature: 0.800000
Total energy: -1141.610865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.610865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.950307 (E_RNA)
where:
Base-Base interactions energy: -826.816
where: short stacking energy: -318.419
Base-Backbone interact. energy: -1.667
local terms energy: -313.467158
where:
bonds (distance) C4'-P energy: -56.212
bonds (distance) P-C4' energy: -61.542
flat angles C4'-P-C4' energy: -70.923
flat angles P-C4'-P energy: -38.471
tors. eta vs tors. theta energy: -86.319
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 366
Temperature: 0.861111
Total energy: -1125.959196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.959196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.349786 (E_RNA)
where:
Base-Base interactions energy: -802.560
where: short stacking energy: -303.152
Base-Backbone interact. energy: -1.504
local terms energy: -323.286628
where:
bonds (distance) C4'-P energy: -59.863
bonds (distance) P-C4' energy: -67.635
flat angles C4'-P-C4' energy: -62.988
flat angles P-C4'-P energy: -49.781
tors. eta vs tors. theta energy: -83.020
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: 4
=====================================
Write number: 366
Temperature: 0.922222
Total energy: -1098.381188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.381188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.806978 (E_RNA)
where:
Base-Base interactions energy: -792.786
where: short stacking energy: -307.751
Base-Backbone interact. energy: -0.744
local terms energy: -305.277105
where:
bonds (distance) C4'-P energy: -52.970
bonds (distance) P-C4' energy: -62.673
flat angles C4'-P-C4' energy: -69.636
flat angles P-C4'-P energy: -40.848
tors. eta vs tors. theta energy: -79.150
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 366
Temperature: 0.983333
Total energy: -1051.681614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.681614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.403775 (E_RNA)
where:
Base-Base interactions energy: -754.629
where: short stacking energy: -294.050
Base-Backbone interact. energy: -0.870
local terms energy: -296.904046
where:
bonds (distance) C4'-P energy: -56.816
bonds (distance) P-C4' energy: -50.613
flat angles C4'-P-C4' energy: -68.300
flat angles P-C4'-P energy: -43.943
tors. eta vs tors. theta energy: -77.232
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: 2
=====================================
Write number: 366
Temperature: 1.044444
Total energy: -1017.104205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.104205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.685759 (E_RNA)
where:
Base-Base interactions energy: -746.309
where: short stacking energy: -283.258
Base-Backbone interact. energy: -1.439
local terms energy: -269.938697
where:
bonds (distance) C4'-P energy: -47.648
bonds (distance) P-C4' energy: -51.376
flat angles C4'-P-C4' energy: -60.864
flat angles P-C4'-P energy: -36.055
tors. eta vs tors. theta energy: -73.996
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 366
Temperature: 1.105556
Total energy: -973.802382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.802382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.702105 (E_RNA)
where:
Base-Base interactions energy: -702.171
where: short stacking energy: -282.943
Base-Backbone interact. energy: 1.492
local terms energy: -277.023110
where:
bonds (distance) C4'-P energy: -42.526
bonds (distance) P-C4' energy: -51.885
flat angles C4'-P-C4' energy: -61.215
flat angles P-C4'-P energy: -37.285
tors. eta vs tors. theta energy: -84.112
Dist. restrs. and SS energy: 3.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 366
Temperature: 1.166667
Total energy: -941.829384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.829384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.665692 (E_RNA)
where:
Base-Base interactions energy: -674.453
where: short stacking energy: -256.870
Base-Backbone interact. energy: -1.365
local terms energy: -268.847439
where:
bonds (distance) C4'-P energy: -48.609
bonds (distance) P-C4' energy: -52.657
flat angles C4'-P-C4' energy: -55.010
flat angles P-C4'-P energy: -41.248
tors. eta vs tors. theta energy: -71.323
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: 8, replica: 3
=====================================
Write number: 366
Temperature: 1.227778
Total energy: -937.570751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.570751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.125360 (E_RNA)
where:
Base-Base interactions energy: -703.541
where: short stacking energy: -267.989
Base-Backbone interact. energy: 1.604
local terms energy: -244.188076
where:
bonds (distance) C4'-P energy: -42.968
bonds (distance) P-C4' energy: -44.463
flat angles C4'-P-C4' energy: -51.885
flat angles P-C4'-P energy: -29.951
tors. eta vs tors. theta energy: -74.921
Dist. restrs. and SS energy: 8.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 366
Temperature: 1.288889
Total energy: -871.044209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.044209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.659431 (E_RNA)
where:
Base-Base interactions energy: -627.948
where: short stacking energy: -238.337
Base-Backbone interact. energy: 1.438
local terms energy: -248.150003
where:
bonds (distance) C4'-P energy: -49.895
bonds (distance) P-C4' energy: -45.224
flat angles C4'-P-C4' energy: -58.653
flat angles P-C4'-P energy: -32.059
tors. eta vs tors. theta energy: -62.320
Dist. restrs. and SS energy: 3.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -829.815981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.815981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.693875 (E_RNA)
where:
Base-Base interactions energy: -617.515
where: short stacking energy: -235.994
Base-Backbone interact. energy: -0.727
local terms energy: -221.451448
where:
bonds (distance) C4'-P energy: -23.547
bonds (distance) P-C4' energy: -41.932
flat angles C4'-P-C4' energy: -60.321
flat angles P-C4'-P energy: -34.944
tors. eta vs tors. theta energy: -60.708
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: 1, replica: 5
=====================================
Write number: 367
Temperature: 0.800000
Total energy: -1153.949142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.949142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.695275 (E_RNA)
where:
Base-Base interactions energy: -816.129
where: short stacking energy: -317.226
Base-Backbone interact. energy: -0.085
local terms energy: -338.480426
where:
bonds (distance) C4'-P energy: -72.493
bonds (distance) P-C4' energy: -65.357
flat angles C4'-P-C4' energy: -66.214
flat angles P-C4'-P energy: -47.107
tors. eta vs tors. theta energy: -87.309
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: 367
Temperature: 0.861111
Total energy: -1115.605197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.605197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.799107 (E_RNA)
where:
Base-Base interactions energy: -798.746
where: short stacking energy: -294.572
Base-Backbone interact. energy: -0.666
local terms energy: -317.387217
where:
bonds (distance) C4'-P energy: -65.235
bonds (distance) P-C4' energy: -62.524
flat angles C4'-P-C4' energy: -58.398
flat angles P-C4'-P energy: -46.954
tors. eta vs tors. theta energy: -84.276
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: 3, replica: 4
=====================================
Write number: 367
Temperature: 0.922222
Total energy: -1082.349905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.349905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.973029 (E_RNA)
where:
Base-Base interactions energy: -776.548
where: short stacking energy: -299.467
Base-Backbone interact. energy: -0.353
local terms energy: -306.072299
where:
bonds (distance) C4'-P energy: -57.481
bonds (distance) P-C4' energy: -61.571
flat angles C4'-P-C4' energy: -64.469
flat angles P-C4'-P energy: -44.610
tors. eta vs tors. theta energy: -77.941
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 367
Temperature: 0.983333
Total energy: -1051.920046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.920046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.862876 (E_RNA)
where:
Base-Base interactions energy: -751.692
where: short stacking energy: -284.694
Base-Backbone interact. energy: -1.029
local terms energy: -300.142011
where:
bonds (distance) C4'-P energy: -59.914
bonds (distance) P-C4' energy: -51.427
flat angles C4'-P-C4' energy: -64.175
flat angles P-C4'-P energy: -46.347
tors. eta vs tors. theta energy: -78.279
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: 5, replica: 2
=====================================
Write number: 367
Temperature: 1.044444
Total energy: -1006.535109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.535109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.010310 (E_RNA)
where:
Base-Base interactions energy: -721.442
where: short stacking energy: -277.911
Base-Backbone interact. energy: -2.246
local terms energy: -284.322626
where:
bonds (distance) C4'-P energy: -57.593
bonds (distance) P-C4' energy: -51.167
flat angles C4'-P-C4' energy: -58.952
flat angles P-C4'-P energy: -44.366
tors. eta vs tors. theta energy: -72.245
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: 6, replica: 1
=====================================
Write number: 367
Temperature: 1.105556
Total energy: -986.559947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.559947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.274886 (E_RNA)
where:
Base-Base interactions energy: -700.711
where: short stacking energy: -288.996
Base-Backbone interact. energy: -3.272
local terms energy: -284.292190
where:
bonds (distance) C4'-P energy: -58.753
bonds (distance) P-C4' energy: -53.313
flat angles C4'-P-C4' energy: -58.914
flat angles P-C4'-P energy: -40.644
tors. eta vs tors. theta energy: -72.668
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 367
Temperature: 1.166667
Total energy: -934.698520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.698520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.063058 (E_RNA)
where:
Base-Base interactions energy: -659.470
where: short stacking energy: -260.444
Base-Backbone interact. energy: -1.029
local terms energy: -285.564429
where:
bonds (distance) C4'-P energy: -55.025
bonds (distance) P-C4' energy: -61.952
flat angles C4'-P-C4' energy: -56.262
flat angles P-C4'-P energy: -38.370
tors. eta vs tors. theta energy: -73.955
Dist. restrs. and SS energy: 11.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 367
Temperature: 1.227778
Total energy: -950.441265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.441265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.402158 (E_RNA)
where:
Base-Base interactions energy: -688.964
where: short stacking energy: -250.367
Base-Backbone interact. energy: -2.448
local terms energy: -263.990457
where:
bonds (distance) C4'-P energy: -47.773
bonds (distance) P-C4' energy: -45.185
flat angles C4'-P-C4' energy: -56.690
flat angles P-C4'-P energy: -40.763
tors. eta vs tors. theta energy: -73.579
Dist. restrs. and SS energy: 4.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 367
Temperature: 1.288889
Total energy: -880.491503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.491503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.394184 (E_RNA)
where:
Base-Base interactions energy: -634.208
where: short stacking energy: -243.722
Base-Backbone interact. energy: 0.152
local terms energy: -251.338254
where:
bonds (distance) C4'-P energy: -53.025
bonds (distance) P-C4' energy: -44.966
flat angles C4'-P-C4' energy: -60.260
flat angles P-C4'-P energy: -31.764
tors. eta vs tors. theta energy: -61.322
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: 10, replica: 10
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -873.552825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.552825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.370817 (E_RNA)
where:
Base-Base interactions energy: -636.282
where: short stacking energy: -230.161
Base-Backbone interact. energy: 0.828
local terms energy: -241.916646
where:
bonds (distance) C4'-P energy: -47.956
bonds (distance) P-C4' energy: -49.301
flat angles C4'-P-C4' energy: -50.850
flat angles P-C4'-P energy: -37.738
tors. eta vs tors. theta energy: -56.072
Dist. restrs. and SS energy: 3.818 (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: 368
Temperature: 0.800000
Total energy: -1130.221458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.221458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.927027 (E_RNA)
where:
Base-Base interactions energy: -808.225
where: short stacking energy: -313.022
Base-Backbone interact. energy: -2.443
local terms energy: -320.258911
where:
bonds (distance) C4'-P energy: -60.351
bonds (distance) P-C4' energy: -62.918
flat angles C4'-P-C4' energy: -69.145
flat angles P-C4'-P energy: -42.940
tors. eta vs tors. theta energy: -84.905
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: 368
Temperature: 0.861111
Total energy: -1139.739308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.739308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.223911 (E_RNA)
where:
Base-Base interactions energy: -821.493
where: short stacking energy: -322.352
Base-Backbone interact. energy: 2.442
local terms energy: -321.172760
where:
bonds (distance) C4'-P energy: -58.028
bonds (distance) P-C4' energy: -57.944
flat angles C4'-P-C4' energy: -72.319
flat angles P-C4'-P energy: -45.254
tors. eta vs tors. theta energy: -87.628
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: 3, replica: 4
=====================================
Write number: 368
Temperature: 0.922222
Total energy: -1096.029724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.029724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.561890 (E_RNA)
where:
Base-Base interactions energy: -790.985
where: short stacking energy: -300.450
Base-Backbone interact. energy: -2.127
local terms energy: -303.450059
where:
bonds (distance) C4'-P energy: -53.255
bonds (distance) P-C4' energy: -52.310
flat angles C4'-P-C4' energy: -64.080
flat angles P-C4'-P energy: -45.579
tors. eta vs tors. theta energy: -88.226
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: 9
=====================================
Write number: 368
Temperature: 0.983333
Total energy: -1070.154494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.154494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.627855 (E_RNA)
where:
Base-Base interactions energy: -777.146
where: short stacking energy: -292.040
Base-Backbone interact. energy: -2.540
local terms energy: -291.942032
where:
bonds (distance) C4'-P energy: -63.388
bonds (distance) P-C4' energy: -52.042
flat angles C4'-P-C4' energy: -61.321
flat angles P-C4'-P energy: -34.668
tors. eta vs tors. theta energy: -80.523
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: 5, replica: 2
=====================================
Write number: 368
Temperature: 1.044444
Total energy: -1021.848218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.848218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.347931 (E_RNA)
where:
Base-Base interactions energy: -745.100
where: short stacking energy: -284.210
Base-Backbone interact. energy: -1.694
local terms energy: -275.554216
where:
bonds (distance) C4'-P energy: -47.644
bonds (distance) P-C4' energy: -55.845
flat angles C4'-P-C4' energy: -60.047
flat angles P-C4'-P energy: -30.272
tors. eta vs tors. theta energy: -81.746
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 368
Temperature: 1.105556
Total energy: -994.629913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.629913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.119643 (E_RNA)
where:
Base-Base interactions energy: -724.415
where: short stacking energy: -274.464
Base-Backbone interact. energy: -1.367
local terms energy: -272.338052
where:
bonds (distance) C4'-P energy: -54.981
bonds (distance) P-C4' energy: -43.870
flat angles C4'-P-C4' energy: -55.506
flat angles P-C4'-P energy: -40.389
tors. eta vs tors. theta energy: -77.592
Dist. restrs. and SS energy: 3.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 368
Temperature: 1.166667
Total energy: -966.316964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.316964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.367203 (E_RNA)
where:
Base-Base interactions energy: -714.967
where: short stacking energy: -274.281
Base-Backbone interact. energy: -1.028
local terms energy: -254.372665
where:
bonds (distance) C4'-P energy: -49.039
bonds (distance) P-C4' energy: -48.048
flat angles C4'-P-C4' energy: -57.980
flat angles P-C4'-P energy: -28.077
tors. eta vs tors. theta energy: -71.230
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: 368
Temperature: 1.227778
Total energy: -903.922088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.922088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.209968 (E_RNA)
where:
Base-Base interactions energy: -652.385
where: short stacking energy: -248.172
Base-Backbone interact. energy: -1.640
local terms energy: -254.185292
where:
bonds (distance) C4'-P energy: -52.918
bonds (distance) P-C4' energy: -45.725
flat angles C4'-P-C4' energy: -56.166
flat angles P-C4'-P energy: -34.963
tors. eta vs tors. theta energy: -64.413
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: 9, replica: 10
=====================================
Write number: 368
Temperature: 1.288889
Total energy: -891.019665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.019665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.012582 (E_RNA)
where:
Base-Base interactions energy: -640.402
where: short stacking energy: -227.881
Base-Backbone interact. energy: -1.943
local terms energy: -252.667141
where:
bonds (distance) C4'-P energy: -45.420
bonds (distance) P-C4' energy: -47.048
flat angles C4'-P-C4' energy: -60.556
flat angles P-C4'-P energy: -36.866
tors. eta vs tors. theta energy: -62.778
Dist. restrs. and SS energy: 3.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -884.683782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.683782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.964344 (E_RNA)
where:
Base-Base interactions energy: -630.499
where: short stacking energy: -244.230
Base-Backbone interact. energy: 2.404
local terms energy: -263.870234
where:
bonds (distance) C4'-P energy: -59.504
bonds (distance) P-C4' energy: -52.847
flat angles C4'-P-C4' energy: -57.163
flat angles P-C4'-P energy: -38.396
tors. eta vs tors. theta energy: -55.960
Dist. restrs. and SS energy: 7.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 369
Temperature: 0.800000
Total energy: -1116.708748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.708748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.595656 (E_RNA)
where:
Base-Base interactions energy: -803.764
where: short stacking energy: -297.409
Base-Backbone interact. energy: -1.463
local terms energy: -313.369091
where:
bonds (distance) C4'-P energy: -65.032
bonds (distance) P-C4' energy: -57.169
flat angles C4'-P-C4' energy: -62.742
flat angles P-C4'-P energy: -45.589
tors. eta vs tors. theta energy: -82.837
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 369
Temperature: 0.861111
Total energy: -1135.180254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.180254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.577124 (E_RNA)
where:
Base-Base interactions energy: -819.366
where: short stacking energy: -319.076
Base-Backbone interact. energy: -1.611
local terms energy: -314.599443
where:
bonds (distance) C4'-P energy: -56.959
bonds (distance) P-C4' energy: -59.367
flat angles C4'-P-C4' energy: -68.202
flat angles P-C4'-P energy: -47.332
tors. eta vs tors. theta energy: -82.740
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: 3, replica: 4
=====================================
Write number: 369
Temperature: 0.922222
Total energy: -1102.099084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.099084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.894663 (E_RNA)
where:
Base-Base interactions energy: -786.303
where: short stacking energy: -305.811
Base-Backbone interact. energy: -1.561
local terms energy: -315.030457
where:
bonds (distance) C4'-P energy: -62.727
bonds (distance) P-C4' energy: -49.707
flat angles C4'-P-C4' energy: -69.186
flat angles P-C4'-P energy: -44.086
tors. eta vs tors. theta energy: -89.325
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: 2
=====================================
Write number: 369
Temperature: 0.983333
Total energy: -1037.808876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.808876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.376313 (E_RNA)
where:
Base-Base interactions energy: -749.545
where: short stacking energy: -279.841
Base-Backbone interact. energy: -1.776
local terms energy: -287.055296
where:
bonds (distance) C4'-P energy: -52.260
bonds (distance) P-C4' energy: -51.044
flat angles C4'-P-C4' energy: -68.012
flat angles P-C4'-P energy: -38.802
tors. eta vs tors. theta energy: -76.939
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 369
Temperature: 1.044444
Total energy: -1046.527105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.527105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.054852 (E_RNA)
where:
Base-Base interactions energy: -752.126
where: short stacking energy: -285.960
Base-Backbone interact. energy: -1.624
local terms energy: -296.305033
where:
bonds (distance) C4'-P energy: -49.436
bonds (distance) P-C4' energy: -56.196
flat angles C4'-P-C4' energy: -69.318
flat angles P-C4'-P energy: -39.236
tors. eta vs tors. theta energy: -82.119
Dist. restrs. and SS energy: 3.528 (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: 1
=====================================
Write number: 369
Temperature: 1.105556
Total energy: -965.008447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.008447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.758963 (E_RNA)
where:
Base-Base interactions energy: -701.453
where: short stacking energy: -271.699
Base-Backbone interact. energy: 3.359
local terms energy: -272.665578
where:
bonds (distance) C4'-P energy: -47.806
bonds (distance) P-C4' energy: -43.033
flat angles C4'-P-C4' energy: -60.242
flat angles P-C4'-P energy: -47.093
tors. eta vs tors. theta energy: -74.492
Dist. restrs. and SS energy: 5.751 (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: 3
=====================================
Write number: 369
Temperature: 1.166667
Total energy: -950.002306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.002306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.277318 (E_RNA)
where:
Base-Base interactions energy: -702.048
where: short stacking energy: -271.210
Base-Backbone interact. energy: -2.206
local terms energy: -247.023436
where:
bonds (distance) C4'-P energy: -35.590
bonds (distance) P-C4' energy: -48.284
flat angles C4'-P-C4' energy: -55.357
flat angles P-C4'-P energy: -31.720
tors. eta vs tors. theta energy: -76.073
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: 7
=====================================
Write number: 369
Temperature: 1.227778
Total energy: -915.320154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.320154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.646005 (E_RNA)
where:
Base-Base interactions energy: -658.928
where: short stacking energy: -259.038
Base-Backbone interact. energy: -2.875
local terms energy: -256.842019
where:
bonds (distance) C4'-P energy: -43.375
bonds (distance) P-C4' energy: -54.007
flat angles C4'-P-C4' energy: -60.646
flat angles P-C4'-P energy: -26.902
tors. eta vs tors. theta energy: -71.912
Dist. restrs. and SS energy: 3.326 (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: 10
=====================================
Write number: 369
Temperature: 1.288889
Total energy: -876.884197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.884197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.657864 (E_RNA)
where:
Base-Base interactions energy: -648.771
where: short stacking energy: -241.020
Base-Backbone interact. energy: 0.994
local terms energy: -241.880705
where:
bonds (distance) C4'-P energy: -44.954
bonds (distance) P-C4' energy: -41.655
flat angles C4'-P-C4' energy: -64.536
flat angles P-C4'-P energy: -25.336
tors. eta vs tors. theta energy: -65.400
Dist. restrs. and SS energy: 12.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -844.062410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.062410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.048819 (E_RNA)
where:
Base-Base interactions energy: -621.733
where: short stacking energy: -232.129
Base-Backbone interact. energy: 6.787
local terms energy: -233.102868
where:
bonds (distance) C4'-P energy: -45.650
bonds (distance) P-C4' energy: -44.559
flat angles C4'-P-C4' energy: -59.162
flat angles P-C4'-P energy: -32.361
tors. eta vs tors. theta energy: -51.371
Dist. restrs. and SS energy: 3.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 370
Temperature: 0.800000
Total energy: -1150.751568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.751568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.357761 (E_RNA)
where:
Base-Base interactions energy: -817.737
where: short stacking energy: -324.839
Base-Backbone interact. energy: -0.989
local terms energy: -332.631999
where:
bonds (distance) C4'-P energy: -66.266
bonds (distance) P-C4' energy: -59.268
flat angles C4'-P-C4' energy: -69.153
flat angles P-C4'-P energy: -48.737
tors. eta vs tors. theta energy: -89.208
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 370
Temperature: 0.861111
Total energy: -1089.892237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.892237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.636403 (E_RNA)
where:
Base-Base interactions energy: -775.822
where: short stacking energy: -304.104
Base-Backbone interact. energy: -1.202
local terms energy: -313.612677
where:
bonds (distance) C4'-P energy: -61.722
bonds (distance) P-C4' energy: -60.420
flat angles C4'-P-C4' energy: -63.031
flat angles P-C4'-P energy: -49.661
tors. eta vs tors. theta energy: -78.778
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: 4
=====================================
Write number: 370
Temperature: 0.922222
Total energy: -1087.685489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.685489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.540578 (E_RNA)
where:
Base-Base interactions energy: -781.706
where: short stacking energy: -304.973
Base-Backbone interact. energy: -1.805
local terms energy: -305.029336
where:
bonds (distance) C4'-P energy: -52.756
bonds (distance) P-C4' energy: -61.241
flat angles C4'-P-C4' energy: -65.605
flat angles P-C4'-P energy: -41.772
tors. eta vs tors. theta energy: -83.656
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: 4, replica: 2
=====================================
Write number: 370
Temperature: 0.983333
Total energy: -1029.173862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.173862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.604516 (E_RNA)
where:
Base-Base interactions energy: -741.128
where: short stacking energy: -279.356
Base-Backbone interact. energy: -1.225
local terms energy: -288.251453
where:
bonds (distance) C4'-P energy: -47.415
bonds (distance) P-C4' energy: -59.300
flat angles C4'-P-C4' energy: -60.927
flat angles P-C4'-P energy: -39.704
tors. eta vs tors. theta energy: -80.905
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: 9
=====================================
Write number: 370
Temperature: 1.044444
Total energy: -1063.393193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.393193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.432448 (E_RNA)
where:
Base-Base interactions energy: -757.506
where: short stacking energy: -283.266
Base-Backbone interact. energy: 3.460
local terms energy: -310.386598
where:
bonds (distance) C4'-P energy: -59.233
bonds (distance) P-C4' energy: -68.043
flat angles C4'-P-C4' energy: -63.023
flat angles P-C4'-P energy: -40.476
tors. eta vs tors. theta energy: -79.612
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 370
Temperature: 1.105556
Total energy: -992.626193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.626193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.702873 (E_RNA)
where:
Base-Base interactions energy: -717.798
where: short stacking energy: -280.862
Base-Backbone interact. energy: -2.163
local terms energy: -276.741964
where:
bonds (distance) C4'-P energy: -47.192
bonds (distance) P-C4' energy: -54.885
flat angles C4'-P-C4' energy: -60.557
flat angles P-C4'-P energy: -38.620
tors. eta vs tors. theta energy: -75.489
Dist. restrs. and SS energy: 4.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 370
Temperature: 1.166667
Total energy: -934.436749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.436749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.804748 (E_RNA)
where:
Base-Base interactions energy: -664.337
where: short stacking energy: -242.760
Base-Backbone interact. energy: -1.964
local terms energy: -271.503319
where:
bonds (distance) C4'-P energy: -51.695
bonds (distance) P-C4' energy: -48.523
flat angles C4'-P-C4' energy: -65.800
flat angles P-C4'-P energy: -40.399
tors. eta vs tors. theta energy: -65.087
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: 8, replica: 3
=====================================
Write number: 370
Temperature: 1.227778
Total energy: -971.796093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.796093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.533433 (E_RNA)
where:
Base-Base interactions energy: -699.395
where: short stacking energy: -280.577
Base-Backbone interact. energy: -4.086
local terms energy: -270.053189
where:
bonds (distance) C4'-P energy: -42.691
bonds (distance) P-C4' energy: -49.082
flat angles C4'-P-C4' energy: -59.709
flat angles P-C4'-P energy: -44.139
tors. eta vs tors. theta energy: -74.432
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 370
Temperature: 1.288889
Total energy: -864.480432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.480432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.463625 (E_RNA)
where:
Base-Base interactions energy: -613.540
where: short stacking energy: -228.688
Base-Backbone interact. energy: -2.693
local terms energy: -261.230503
where:
bonds (distance) C4'-P energy: -51.711
bonds (distance) P-C4' energy: -47.884
flat angles C4'-P-C4' energy: -56.715
flat angles P-C4'-P energy: -37.331
tors. eta vs tors. theta energy: -67.590
Dist. restrs. and SS energy: 12.983 (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: 370
Temperature: 1.350000
Total energy: -857.270696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.270696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.844138 (E_RNA)
where:
Base-Base interactions energy: -625.567
where: short stacking energy: -237.944
Base-Backbone interact. energy: -1.171
local terms energy: -237.105469
where:
bonds (distance) C4'-P energy: -47.269
bonds (distance) P-C4' energy: -42.799
flat angles C4'-P-C4' energy: -44.257
flat angles P-C4'-P energy: -40.200
tors. eta vs tors. theta energy: -62.581
Dist. restrs. and SS energy: 6.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 371
Temperature: 0.800000
Total energy: -1150.967267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.967267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.015588 (E_RNA)
where:
Base-Base interactions energy: -831.733
where: short stacking energy: -323.628
Base-Backbone interact. energy: -0.358
local terms energy: -318.924466
where:
bonds (distance) C4'-P energy: -50.597
bonds (distance) P-C4' energy: -66.002
flat angles C4'-P-C4' energy: -72.432
flat angles P-C4'-P energy: -39.277
tors. eta vs tors. theta energy: -90.617
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 371
Temperature: 0.861111
Total energy: -1109.487857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.487857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.323258 (E_RNA)
where:
Base-Base interactions energy: -792.876
where: short stacking energy: -309.162
Base-Backbone interact. energy: -1.490
local terms energy: -316.957713
where:
bonds (distance) C4'-P energy: -61.334
bonds (distance) P-C4' energy: -65.656
flat angles C4'-P-C4' energy: -66.565
flat angles P-C4'-P energy: -37.502
tors. eta vs tors. theta energy: -85.901
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: 3, replica: 4
=====================================
Write number: 371
Temperature: 0.922222
Total energy: -1091.683166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.683166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.143199 (E_RNA)
where:
Base-Base interactions energy: -785.154
where: short stacking energy: -297.807
Base-Backbone interact. energy: -2.266
local terms energy: -304.723818
where:
bonds (distance) C4'-P energy: -59.957
bonds (distance) P-C4' energy: -52.617
flat angles C4'-P-C4' energy: -67.931
flat angles P-C4'-P energy: -44.600
tors. eta vs tors. theta energy: -79.620
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 371
Temperature: 0.983333
Total energy: -1055.741963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.741963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.137065 (E_RNA)
where:
Base-Base interactions energy: -742.561
where: short stacking energy: -284.696
Base-Backbone interact. energy: 0.365
local terms energy: -314.940747
where:
bonds (distance) C4'-P energy: -51.516
bonds (distance) P-C4' energy: -63.033
flat angles C4'-P-C4' energy: -65.097
flat angles P-C4'-P energy: -48.309
tors. eta vs tors. theta energy: -86.985
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 371
Temperature: 1.044444
Total energy: -1017.913341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.913341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.197269 (E_RNA)
where:
Base-Base interactions energy: -725.345
where: short stacking energy: -280.926
Base-Backbone interact. energy: 0.909
local terms energy: -295.761262
where:
bonds (distance) C4'-P energy: -56.951
bonds (distance) P-C4' energy: -54.877
flat angles C4'-P-C4' energy: -60.915
flat angles P-C4'-P energy: -47.204
tors. eta vs tors. theta energy: -75.814
Dist. restrs. and SS energy: 2.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 371
Temperature: 1.105556
Total energy: -991.153287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.153287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.682276 (E_RNA)
where:
Base-Base interactions energy: -700.959
where: short stacking energy: -285.504
Base-Backbone interact. energy: 0.332
local terms energy: -294.055193
where:
bonds (distance) C4'-P energy: -50.996
bonds (distance) P-C4' energy: -55.342
flat angles C4'-P-C4' energy: -68.135
flat angles P-C4'-P energy: -38.168
tors. eta vs tors. theta energy: -81.414
Dist. restrs. and SS energy: 3.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 371
Temperature: 1.166667
Total energy: -951.140817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.140817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.379504 (E_RNA)
where:
Base-Base interactions energy: -691.524
where: short stacking energy: -266.166
Base-Backbone interact. energy: -1.559
local terms energy: -260.296924
where:
bonds (distance) C4'-P energy: -53.392
bonds (distance) P-C4' energy: -51.024
flat angles C4'-P-C4' energy: -58.706
flat angles P-C4'-P energy: -39.821
tors. eta vs tors. theta energy: -57.354
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 371
Temperature: 1.227778
Total energy: -912.631734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.631734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.794294 (E_RNA)
where:
Base-Base interactions energy: -657.954
where: short stacking energy: -249.297
Base-Backbone interact. energy: -0.268
local terms energy: -261.572620
where:
bonds (distance) C4'-P energy: -52.553
bonds (distance) P-C4' energy: -52.169
flat angles C4'-P-C4' energy: -60.635
flat angles P-C4'-P energy: -26.979
tors. eta vs tors. theta energy: -69.237
Dist. restrs. and SS energy: 7.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 371
Temperature: 1.288889
Total energy: -857.595295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.595295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.302322 (E_RNA)
where:
Base-Base interactions energy: -636.940
where: short stacking energy: -245.773
Base-Backbone interact. energy: 5.294
local terms energy: -243.656342
where:
bonds (distance) C4'-P energy: -51.853
bonds (distance) P-C4' energy: -43.600
flat angles C4'-P-C4' energy: -57.234
flat angles P-C4'-P energy: -28.744
tors. eta vs tors. theta energy: -62.227
Dist. restrs. and SS energy: 17.707 (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: 8
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -827.013412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.013412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.870459 (E_RNA)
where:
Base-Base interactions energy: -601.484
where: short stacking energy: -236.820
Base-Backbone interact. energy: 2.339
local terms energy: -234.725621
where:
bonds (distance) C4'-P energy: -55.808
bonds (distance) P-C4' energy: -33.387
flat angles C4'-P-C4' energy: -48.775
flat angles P-C4'-P energy: -31.935
tors. eta vs tors. theta energy: -64.819
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: 1, replica: 5
=====================================
Write number: 372
Temperature: 0.800000
Total energy: -1154.307956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.307956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.714518 (E_RNA)
where:
Base-Base interactions energy: -828.111
where: short stacking energy: -311.491
Base-Backbone interact. energy: -0.466
local terms energy: -326.137730
where:
bonds (distance) C4'-P energy: -58.428
bonds (distance) P-C4' energy: -58.932
flat angles C4'-P-C4' energy: -68.754
flat angles P-C4'-P energy: -49.989
tors. eta vs tors. theta energy: -90.035
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 372
Temperature: 0.861111
Total energy: -1111.272368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.272368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.618832 (E_RNA)
where:
Base-Base interactions energy: -805.825
where: short stacking energy: -314.390
Base-Backbone interact. energy: -1.479
local terms energy: -304.314921
where:
bonds (distance) C4'-P energy: -56.900
bonds (distance) P-C4' energy: -51.534
flat angles C4'-P-C4' energy: -64.254
flat angles P-C4'-P energy: -44.468
tors. eta vs tors. theta energy: -87.159
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 372
Temperature: 0.922222
Total energy: -1088.786267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.786267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.456697 (E_RNA)
where:
Base-Base interactions energy: -784.496
where: short stacking energy: -299.977
Base-Backbone interact. energy: -0.976
local terms energy: -303.984642
where:
bonds (distance) C4'-P energy: -50.720
bonds (distance) P-C4' energy: -66.803
flat angles C4'-P-C4' energy: -56.507
flat angles P-C4'-P energy: -43.060
tors. eta vs tors. theta energy: -86.895
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 372
Temperature: 0.983333
Total energy: -1076.065111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.065111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.684773 (E_RNA)
where:
Base-Base interactions energy: -786.550
where: short stacking energy: -303.111
Base-Backbone interact. energy: -0.458
local terms energy: -289.676274
where:
bonds (distance) C4'-P energy: -49.850
bonds (distance) P-C4' energy: -47.038
flat angles C4'-P-C4' energy: -67.561
flat angles P-C4'-P energy: -44.465
tors. eta vs tors. theta energy: -80.761
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: 5, replica: 2
=====================================
Write number: 372
Temperature: 1.044444
Total energy: -1037.655368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.655368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.450035 (E_RNA)
where:
Base-Base interactions energy: -766.068
where: short stacking energy: -282.183
Base-Backbone interact. energy: 1.652
local terms energy: -274.033883
where:
bonds (distance) C4'-P energy: -58.420
bonds (distance) P-C4' energy: -46.216
flat angles C4'-P-C4' energy: -56.755
flat angles P-C4'-P energy: -35.477
tors. eta vs tors. theta energy: -77.165
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 372
Temperature: 1.105556
Total energy: -974.002276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.002276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.111361 (E_RNA)
where:
Base-Base interactions energy: -702.116
where: short stacking energy: -268.324
Base-Backbone interact. energy: -1.480
local terms energy: -272.515461
where:
bonds (distance) C4'-P energy: -52.051
bonds (distance) P-C4' energy: -54.667
flat angles C4'-P-C4' energy: -56.927
flat angles P-C4'-P energy: -31.769
tors. eta vs tors. theta energy: -77.102
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 372
Temperature: 1.166667
Total energy: -956.092938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.092938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.244530 (E_RNA)
where:
Base-Base interactions energy: -674.716
where: short stacking energy: -256.605
Base-Backbone interact. energy: -0.514
local terms energy: -288.014287
where:
bonds (distance) C4'-P energy: -52.809
bonds (distance) P-C4' energy: -55.439
flat angles C4'-P-C4' energy: -67.856
flat angles P-C4'-P energy: -39.330
tors. eta vs tors. theta energy: -72.580
Dist. restrs. and SS energy: 7.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 372
Temperature: 1.227778
Total energy: -888.666817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.666817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.180706 (E_RNA)
where:
Base-Base interactions energy: -633.615
where: short stacking energy: -242.492
Base-Backbone interact. energy: -0.593
local terms energy: -258.973381
where:
bonds (distance) C4'-P energy: -42.924
bonds (distance) P-C4' energy: -52.797
flat angles C4'-P-C4' energy: -63.871
flat angles P-C4'-P energy: -36.122
tors. eta vs tors. theta energy: -63.260
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: 9, replica: 10
=====================================
Write number: 372
Temperature: 1.288889
Total energy: -902.863503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.863503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.222494 (E_RNA)
where:
Base-Base interactions energy: -656.951
where: short stacking energy: -245.996
Base-Backbone interact. energy: 0.006
local terms energy: -249.276916
where:
bonds (distance) C4'-P energy: -44.009
bonds (distance) P-C4' energy: -40.942
flat angles C4'-P-C4' energy: -57.285
flat angles P-C4'-P energy: -36.478
tors. eta vs tors. theta energy: -70.564
Dist. restrs. and SS energy: 3.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -821.513917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.513917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.167181 (E_RNA)
where:
Base-Base interactions energy: -592.662
where: short stacking energy: -218.792
Base-Backbone interact. energy: -2.418
local terms energy: -232.086502
where:
bonds (distance) C4'-P energy: -44.861
bonds (distance) P-C4' energy: -47.059
flat angles C4'-P-C4' energy: -58.492
flat angles P-C4'-P energy: -16.231
tors. eta vs tors. theta energy: -65.444
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: 1, replica: 5
=====================================
Write number: 373
Temperature: 0.800000
Total energy: -1152.611236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.611236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.998430 (E_RNA)
where:
Base-Base interactions energy: -820.957
where: short stacking energy: -313.258
Base-Backbone interact. energy: -0.036
local terms energy: -332.005000
where:
bonds (distance) C4'-P energy: -66.251
bonds (distance) P-C4' energy: -58.520
flat angles C4'-P-C4' energy: -67.718
flat angles P-C4'-P energy: -47.411
tors. eta vs tors. theta energy: -92.106
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 373
Temperature: 0.861111
Total energy: -1119.263992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.263992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.670810 (E_RNA)
where:
Base-Base interactions energy: -790.109
where: short stacking energy: -297.055
Base-Backbone interact. energy: -0.550
local terms energy: -331.011559
where:
bonds (distance) C4'-P energy: -60.084
bonds (distance) P-C4' energy: -63.718
flat angles C4'-P-C4' energy: -74.992
flat angles P-C4'-P energy: -43.286
tors. eta vs tors. theta energy: -88.931
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 373
Temperature: 0.922222
Total energy: -1083.718574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.718574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.239767 (E_RNA)
where:
Base-Base interactions energy: -775.707
where: short stacking energy: -297.751
Base-Backbone interact. energy: -3.136
local terms energy: -305.397697
where:
bonds (distance) C4'-P energy: -55.711
bonds (distance) P-C4' energy: -60.828
flat angles C4'-P-C4' energy: -67.793
flat angles P-C4'-P energy: -40.761
tors. eta vs tors. theta energy: -80.305
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: 2
=====================================
Write number: 373
Temperature: 0.983333
Total energy: -1054.673725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.673725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.103545 (E_RNA)
where:
Base-Base interactions energy: -764.415
where: short stacking energy: -292.587
Base-Backbone interact. energy: 1.312
local terms energy: -291.999979
where:
bonds (distance) C4'-P energy: -54.485
bonds (distance) P-C4' energy: -51.419
flat angles C4'-P-C4' energy: -63.045
flat angles P-C4'-P energy: -37.507
tors. eta vs tors. theta energy: -85.543
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 373
Temperature: 1.044444
Total energy: -1045.038412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.038412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.894780 (E_RNA)
where:
Base-Base interactions energy: -764.907
where: short stacking energy: -295.304
Base-Backbone interact. energy: -0.890
local terms energy: -281.097288
where:
bonds (distance) C4'-P energy: -45.542
bonds (distance) P-C4' energy: -58.793
flat angles C4'-P-C4' energy: -62.598
flat angles P-C4'-P energy: -28.290
tors. eta vs tors. theta energy: -85.876
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 373
Temperature: 1.105556
Total energy: -969.863049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.863049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.611049 (E_RNA)
where:
Base-Base interactions energy: -701.009
where: short stacking energy: -262.312
Base-Backbone interact. energy: -0.811
local terms energy: -270.790683
where:
bonds (distance) C4'-P energy: -52.830
bonds (distance) P-C4' energy: -56.411
flat angles C4'-P-C4' energy: -52.930
flat angles P-C4'-P energy: -30.586
tors. eta vs tors. theta energy: -78.034
Dist. restrs. and SS energy: 2.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 373
Temperature: 1.166667
Total energy: -938.329047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.329047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.811751 (E_RNA)
where:
Base-Base interactions energy: -672.583
where: short stacking energy: -258.406
Base-Backbone interact. energy: -3.049
local terms energy: -269.179344
where:
bonds (distance) C4'-P energy: -59.408
bonds (distance) P-C4' energy: -52.154
flat angles C4'-P-C4' energy: -56.852
flat angles P-C4'-P energy: -28.223
tors. eta vs tors. theta energy: -72.543
Dist. restrs. and SS energy: 6.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 373
Temperature: 1.227778
Total energy: -943.123696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.123696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.263282 (E_RNA)
where:
Base-Base interactions energy: -686.802
where: short stacking energy: -260.209
Base-Backbone interact. energy: 0.535
local terms energy: -259.996412
where:
bonds (distance) C4'-P energy: -42.388
bonds (distance) P-C4' energy: -40.862
flat angles C4'-P-C4' energy: -64.003
flat angles P-C4'-P energy: -38.516
tors. eta vs tors. theta energy: -74.227
Dist. restrs. and SS energy: 3.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 373
Temperature: 1.288889
Total energy: -867.708322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.708322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.849938 (E_RNA)
where:
Base-Base interactions energy: -641.042
where: short stacking energy: -247.391
Base-Backbone interact. energy: -1.241
local terms energy: -238.566517
where:
bonds (distance) C4'-P energy: -56.709
bonds (distance) P-C4' energy: -42.630
flat angles C4'-P-C4' energy: -47.349
flat angles P-C4'-P energy: -29.846
tors. eta vs tors. theta energy: -62.032
Dist. restrs. and SS energy: 13.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -830.836157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.836157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.801186 (E_RNA)
where:
Base-Base interactions energy: -611.841
where: short stacking energy: -232.321
Base-Backbone interact. energy: 3.736
local terms energy: -229.695687
where:
bonds (distance) C4'-P energy: -51.023
bonds (distance) P-C4' energy: -33.904
flat angles C4'-P-C4' energy: -56.453
flat angles P-C4'-P energy: -23.699
tors. eta vs tors. theta energy: -64.617
Dist. restrs. and SS energy: 6.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 374
Temperature: 0.800000
Total energy: -1154.549747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.549747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.071260 (E_RNA)
where:
Base-Base interactions energy: -828.426
where: short stacking energy: -316.547
Base-Backbone interact. energy: -0.675
local terms energy: -325.970743
where:
bonds (distance) C4'-P energy: -68.297
bonds (distance) P-C4' energy: -64.030
flat angles C4'-P-C4' energy: -67.437
flat angles P-C4'-P energy: -38.070
tors. eta vs tors. theta energy: -88.138
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: 6
=====================================
Write number: 374
Temperature: 0.861111
Total energy: -1112.575106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.575106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.696115 (E_RNA)
where:
Base-Base interactions energy: -811.452
where: short stacking energy: -319.758
Base-Backbone interact. energy: -2.161
local terms energy: -301.082415
where:
bonds (distance) C4'-P energy: -51.376
bonds (distance) P-C4' energy: -58.284
flat angles C4'-P-C4' energy: -62.909
flat angles P-C4'-P energy: -39.336
tors. eta vs tors. theta energy: -89.178
Dist. restrs. and SS energy: 2.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 374
Temperature: 0.922222
Total energy: -1125.617730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.617730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.884249 (E_RNA)
where:
Base-Base interactions energy: -816.516
where: short stacking energy: -302.870
Base-Backbone interact. energy: -2.930
local terms energy: -306.438497
where:
bonds (distance) C4'-P energy: -54.395
bonds (distance) P-C4' energy: -54.432
flat angles C4'-P-C4' energy: -62.323
flat angles P-C4'-P energy: -47.558
tors. eta vs tors. theta energy: -87.731
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 374
Temperature: 0.983333
Total energy: -1056.474195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.474195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.116948 (E_RNA)
where:
Base-Base interactions energy: -773.721
where: short stacking energy: -295.638
Base-Backbone interact. energy: 0.947
local terms energy: -284.342994
where:
bonds (distance) C4'-P energy: -50.759
bonds (distance) P-C4' energy: -47.824
flat angles C4'-P-C4' energy: -61.044
flat angles P-C4'-P energy: -43.756
tors. eta vs tors. theta energy: -80.961
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 374
Temperature: 1.044444
Total energy: -1034.036079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.036079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.827771 (E_RNA)
where:
Base-Base interactions energy: -749.793
where: short stacking energy: -278.450
Base-Backbone interact. energy: 1.376
local terms energy: -286.410897
where:
bonds (distance) C4'-P energy: -49.507
bonds (distance) P-C4' energy: -54.097
flat angles C4'-P-C4' energy: -58.105
flat angles P-C4'-P energy: -44.136
tors. eta vs tors. theta energy: -80.565
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: 6, replica: 1
=====================================
Write number: 374
Temperature: 1.105556
Total energy: -979.129466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.129466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.465271 (E_RNA)
where:
Base-Base interactions energy: -708.113
where: short stacking energy: -265.859
Base-Backbone interact. energy: 1.183
local terms energy: -274.535038
where:
bonds (distance) C4'-P energy: -47.143
bonds (distance) P-C4' energy: -48.972
flat angles C4'-P-C4' energy: -59.851
flat angles P-C4'-P energy: -37.892
tors. eta vs tors. theta energy: -80.677
Dist. restrs. and SS energy: 2.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 374
Temperature: 1.166667
Total energy: -937.557191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.557191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.643390 (E_RNA)
where:
Base-Base interactions energy: -669.957
where: short stacking energy: -255.815
Base-Backbone interact. energy: -1.395
local terms energy: -267.291829
where:
bonds (distance) C4'-P energy: -44.071
bonds (distance) P-C4' energy: -61.501
flat angles C4'-P-C4' energy: -65.399
flat angles P-C4'-P energy: -32.962
tors. eta vs tors. theta energy: -63.359
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 374
Temperature: 1.227778
Total energy: -933.349328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.349328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.390570 (E_RNA)
where:
Base-Base interactions energy: -693.521
where: short stacking energy: -273.912
Base-Backbone interact. energy: -1.993
local terms energy: -247.876772
where:
bonds (distance) C4'-P energy: -39.076
bonds (distance) P-C4' energy: -40.780
flat angles C4'-P-C4' energy: -66.191
flat angles P-C4'-P energy: -31.164
tors. eta vs tors. theta energy: -70.666
Dist. restrs. and SS energy: 10.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 374
Temperature: 1.288889
Total energy: -887.429849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.429849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.524863 (E_RNA)
where:
Base-Base interactions energy: -658.093
where: short stacking energy: -252.659
Base-Backbone interact. energy: -0.470
local terms energy: -231.962092
where:
bonds (distance) C4'-P energy: -39.412
bonds (distance) P-C4' energy: -41.534
flat angles C4'-P-C4' energy: -43.576
flat angles P-C4'-P energy: -39.870
tors. eta vs tors. theta energy: -67.571
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: 10, replica: 8
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -815.209693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.209693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.326553 (E_RNA)
where:
Base-Base interactions energy: -586.603
where: short stacking energy: -225.608
Base-Backbone interact. energy: -1.644
local terms energy: -231.079831
where:
bonds (distance) C4'-P energy: -59.716
bonds (distance) P-C4' energy: -41.201
flat angles C4'-P-C4' energy: -51.300
flat angles P-C4'-P energy: -19.859
tors. eta vs tors. theta energy: -59.003
Dist. restrs. and SS energy: 4.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 375
Temperature: 0.800000
Total energy: -1155.287042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.287042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.680757 (E_RNA)
where:
Base-Base interactions energy: -833.855
where: short stacking energy: -323.094
Base-Backbone interact. energy: -0.680
local terms energy: -321.145057
where:
bonds (distance) C4'-P energy: -58.673
bonds (distance) P-C4' energy: -64.464
flat angles C4'-P-C4' energy: -68.910
flat angles P-C4'-P energy: -42.146
tors. eta vs tors. theta energy: -86.952
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: 9
=====================================
Write number: 375
Temperature: 0.861111
Total energy: -1116.097585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.097585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.824509 (E_RNA)
where:
Base-Base interactions energy: -804.536
where: short stacking energy: -295.939
Base-Backbone interact. energy: -2.274
local terms energy: -310.015037
where:
bonds (distance) C4'-P energy: -64.114
bonds (distance) P-C4' energy: -58.665
flat angles C4'-P-C4' energy: -66.132
flat angles P-C4'-P energy: -36.609
tors. eta vs tors. theta energy: -84.495
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: 3, replica: 6
=====================================
Write number: 375
Temperature: 0.922222
Total energy: -1085.748373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.748373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.282543 (E_RNA)
where:
Base-Base interactions energy: -788.113
where: short stacking energy: -297.959
Base-Backbone interact. energy: -1.387
local terms energy: -297.783093
where:
bonds (distance) C4'-P energy: -60.237
bonds (distance) P-C4' energy: -58.181
flat angles C4'-P-C4' energy: -61.363
flat angles P-C4'-P energy: -33.858
tors. eta vs tors. theta energy: -84.144
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 375
Temperature: 0.983333
Total energy: -1058.344891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.344891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.722503 (E_RNA)
where:
Base-Base interactions energy: -772.347
where: short stacking energy: -285.862
Base-Backbone interact. energy: -1.701
local terms energy: -284.674083
where:
bonds (distance) C4'-P energy: -45.936
bonds (distance) P-C4' energy: -56.451
flat angles C4'-P-C4' energy: -62.115
flat angles P-C4'-P energy: -43.306
tors. eta vs tors. theta energy: -76.865
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: 5, replica: 2
=====================================
Write number: 375
Temperature: 1.044444
Total energy: -1021.360967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.360967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.245607 (E_RNA)
where:
Base-Base interactions energy: -733.711
where: short stacking energy: -281.822
Base-Backbone interact. energy: -1.031
local terms energy: -287.503985
where:
bonds (distance) C4'-P energy: -67.175
bonds (distance) P-C4' energy: -50.818
flat angles C4'-P-C4' energy: -64.264
flat angles P-C4'-P energy: -33.196
tors. eta vs tors. theta energy: -72.051
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 375
Temperature: 1.105556
Total energy: -985.529809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.529809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.737628 (E_RNA)
where:
Base-Base interactions energy: -691.819
where: short stacking energy: -264.414
Base-Backbone interact. energy: -0.853
local terms energy: -295.064940
where:
bonds (distance) C4'-P energy: -52.262
bonds (distance) P-C4' energy: -64.491
flat angles C4'-P-C4' energy: -62.102
flat angles P-C4'-P energy: -40.928
tors. eta vs tors. theta energy: -75.281
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: 7
=====================================
Write number: 375
Temperature: 1.166667
Total energy: -946.052788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.052788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.089059 (E_RNA)
where:
Base-Base interactions energy: -681.547
where: short stacking energy: -268.060
Base-Backbone interact. energy: -1.895
local terms energy: -267.647652
where:
bonds (distance) C4'-P energy: -48.529
bonds (distance) P-C4' energy: -54.198
flat angles C4'-P-C4' energy: -59.385
flat angles P-C4'-P energy: -40.475
tors. eta vs tors. theta energy: -65.060
Dist. restrs. and SS energy: 5.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 375
Temperature: 1.227778
Total energy: -926.024482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.024482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.162801 (E_RNA)
where:
Base-Base interactions energy: -670.899
where: short stacking energy: -245.835
Base-Backbone interact. energy: 0.285
local terms energy: -256.549292
where:
bonds (distance) C4'-P energy: -39.858
bonds (distance) P-C4' energy: -47.994
flat angles C4'-P-C4' energy: -52.092
flat angles P-C4'-P energy: -46.078
tors. eta vs tors. theta energy: -70.526
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: 9, replica: 10
=====================================
Write number: 375
Temperature: 1.288889
Total energy: -940.210371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.210371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.626457 (E_RNA)
where:
Base-Base interactions energy: -673.097
where: short stacking energy: -254.079
Base-Backbone interact. energy: 1.717
local terms energy: -271.245981
where:
bonds (distance) C4'-P energy: -48.712
bonds (distance) P-C4' energy: -49.099
flat angles C4'-P-C4' energy: -64.812
flat angles P-C4'-P energy: -40.146
tors. eta vs tors. theta energy: -68.477
Dist. restrs. and SS energy: 2.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -827.582548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.582548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.964966 (E_RNA)
where:
Base-Base interactions energy: -619.035
where: short stacking energy: -241.703
Base-Backbone interact. energy: 2.532
local terms energy: -219.462517
where:
bonds (distance) C4'-P energy: -39.402
bonds (distance) P-C4' energy: -46.492
flat angles C4'-P-C4' energy: -50.131
flat angles P-C4'-P energy: -26.613
tors. eta vs tors. theta energy: -56.825
Dist. restrs. and SS energy: 8.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 376
Temperature: 0.800000
Total energy: -1148.309913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.309913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.619445 (E_RNA)
where:
Base-Base interactions energy: -822.299
where: short stacking energy: -308.565
Base-Backbone interact. energy: -0.919
local terms energy: -325.401344
where:
bonds (distance) C4'-P energy: -62.954
bonds (distance) P-C4' energy: -62.216
flat angles C4'-P-C4' energy: -72.157
flat angles P-C4'-P energy: -37.118
tors. eta vs tors. theta energy: -90.956
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 376
Temperature: 0.861111
Total energy: -1115.018791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.018791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.348585 (E_RNA)
where:
Base-Base interactions energy: -802.043
where: short stacking energy: -298.509
Base-Backbone interact. energy: -2.977
local terms energy: -310.329112
where:
bonds (distance) C4'-P energy: -57.958
bonds (distance) P-C4' energy: -62.357
flat angles C4'-P-C4' energy: -67.818
flat angles P-C4'-P energy: -42.353
tors. eta vs tors. theta energy: -79.844
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 376
Temperature: 0.922222
Total energy: -1082.261153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.261153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.737830 (E_RNA)
where:
Base-Base interactions energy: -770.070
where: short stacking energy: -297.665
Base-Backbone interact. energy: -1.792
local terms energy: -310.875466
where:
bonds (distance) C4'-P energy: -60.932
bonds (distance) P-C4' energy: -57.319
flat angles C4'-P-C4' energy: -70.716
flat angles P-C4'-P energy: -41.041
tors. eta vs tors. theta energy: -80.868
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 376
Temperature: 0.983333
Total energy: -1075.942221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.942221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.243365 (E_RNA)
where:
Base-Base interactions energy: -777.301
where: short stacking energy: -299.451
Base-Backbone interact. energy: 0.880
local terms energy: -300.822886
where:
bonds (distance) C4'-P energy: -56.756
bonds (distance) P-C4' energy: -59.622
flat angles C4'-P-C4' energy: -61.285
flat angles P-C4'-P energy: -37.712
tors. eta vs tors. theta energy: -85.447
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 376
Temperature: 1.044444
Total energy: -1040.619711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.619711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.560131 (E_RNA)
where:
Base-Base interactions energy: -745.424
where: short stacking energy: -288.360
Base-Backbone interact. energy: 1.434
local terms energy: -297.569731
where:
bonds (distance) C4'-P energy: -60.862
bonds (distance) P-C4' energy: -54.823
flat angles C4'-P-C4' energy: -65.785
flat angles P-C4'-P energy: -34.451
tors. eta vs tors. theta energy: -81.648
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 376
Temperature: 1.105556
Total energy: -978.466204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.466204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.506267 (E_RNA)
where:
Base-Base interactions energy: -714.509
where: short stacking energy: -271.976
Base-Backbone interact. energy: 1.052
local terms energy: -267.049147
where:
bonds (distance) C4'-P energy: -49.317
bonds (distance) P-C4' energy: -47.969
flat angles C4'-P-C4' energy: -55.339
flat angles P-C4'-P energy: -40.993
tors. eta vs tors. theta energy: -73.432
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 376
Temperature: 1.166667
Total energy: -928.433818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.433818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.794956 (E_RNA)
where:
Base-Base interactions energy: -688.676
where: short stacking energy: -251.561
Base-Backbone interact. energy: -1.800
local terms energy: -243.318276
where:
bonds (distance) C4'-P energy: -48.093
bonds (distance) P-C4' energy: -52.223
flat angles C4'-P-C4' energy: -52.766
flat angles P-C4'-P energy: -29.825
tors. eta vs tors. theta energy: -60.412
Dist. restrs. and SS energy: 5.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 376
Temperature: 1.227778
Total energy: -942.754503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.754503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.164172 (E_RNA)
where:
Base-Base interactions energy: -680.014
where: short stacking energy: -266.784
Base-Backbone interact. energy: 1.993
local terms energy: -269.142893
where:
bonds (distance) C4'-P energy: -42.678
bonds (distance) P-C4' energy: -55.910
flat angles C4'-P-C4' energy: -53.489
flat angles P-C4'-P energy: -39.709
tors. eta vs tors. theta energy: -77.358
Dist. restrs. and SS energy: 4.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 376
Temperature: 1.288889
Total energy: -919.362098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.362098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.007511 (E_RNA)
where:
Base-Base interactions energy: -665.331
where: short stacking energy: -255.385
Base-Backbone interact. energy: 3.848
local terms energy: -259.524419
where:
bonds (distance) C4'-P energy: -51.695
bonds (distance) P-C4' energy: -46.894
flat angles C4'-P-C4' energy: -59.575
flat angles P-C4'-P energy: -31.599
tors. eta vs tors. theta energy: -69.761
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: 10, replica: 8
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -814.556865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.556865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.652145 (E_RNA)
where:
Base-Base interactions energy: -607.023
where: short stacking energy: -229.590
Base-Backbone interact. energy: -1.233
local terms energy: -217.396775
where:
bonds (distance) C4'-P energy: -39.439
bonds (distance) P-C4' energy: -41.590
flat angles C4'-P-C4' energy: -44.596
flat angles P-C4'-P energy: -30.684
tors. eta vs tors. theta energy: -61.087
Dist. restrs. and SS energy: 11.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 377
Temperature: 0.800000
Total energy: -1159.950414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.950414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.557106 (E_RNA)
where:
Base-Base interactions energy: -837.376
where: short stacking energy: -313.934
Base-Backbone interact. energy: 1.155
local terms energy: -324.336998
where:
bonds (distance) C4'-P energy: -57.163
bonds (distance) P-C4' energy: -63.350
flat angles C4'-P-C4' energy: -68.582
flat angles P-C4'-P energy: -43.142
tors. eta vs tors. theta energy: -92.100
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: 2, replica: 9
=====================================
Write number: 377
Temperature: 0.861111
Total energy: -1125.262730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.262730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.844378 (E_RNA)
where:
Base-Base interactions energy: -814.529
where: short stacking energy: -309.734
Base-Backbone interact. energy: -0.828
local terms energy: -310.487933
where:
bonds (distance) C4'-P energy: -57.741
bonds (distance) P-C4' energy: -59.835
flat angles C4'-P-C4' energy: -65.023
flat angles P-C4'-P energy: -41.098
tors. eta vs tors. theta energy: -86.790
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 377
Temperature: 0.922222
Total energy: -1103.415958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.415958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.774141 (E_RNA)
where:
Base-Base interactions energy: -790.237
where: short stacking energy: -303.007
Base-Backbone interact. energy: -0.799
local terms energy: -312.738154
where:
bonds (distance) C4'-P energy: -60.776
bonds (distance) P-C4' energy: -60.760
flat angles C4'-P-C4' energy: -62.570
flat angles P-C4'-P energy: -48.749
tors. eta vs tors. theta energy: -79.882
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: 6
=====================================
Write number: 377
Temperature: 0.983333
Total energy: -1048.592124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.592124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.056027 (E_RNA)
where:
Base-Base interactions energy: -749.868
where: short stacking energy: -294.141
Base-Backbone interact. energy: -0.673
local terms energy: -299.515753
where:
bonds (distance) C4'-P energy: -53.263
bonds (distance) P-C4' energy: -58.829
flat angles C4'-P-C4' energy: -68.575
flat angles P-C4'-P energy: -39.501
tors. eta vs tors. theta energy: -79.348
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 377
Temperature: 1.044444
Total energy: -1044.134204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.134204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.611084 (E_RNA)
where:
Base-Base interactions energy: -739.097
where: short stacking energy: -276.740
Base-Backbone interact. energy: -1.100
local terms energy: -304.413936
where:
bonds (distance) C4'-P energy: -53.852
bonds (distance) P-C4' energy: -60.703
flat angles C4'-P-C4' energy: -63.782
flat angles P-C4'-P energy: -43.339
tors. eta vs tors. theta energy: -82.738
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 377
Temperature: 1.105556
Total energy: -991.629672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.629672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.659305 (E_RNA)
where:
Base-Base interactions energy: -734.415
where: short stacking energy: -291.910
Base-Backbone interact. energy: 2.685
local terms energy: -262.929855
where:
bonds (distance) C4'-P energy: -47.664
bonds (distance) P-C4' energy: -42.064
flat angles C4'-P-C4' energy: -58.029
flat angles P-C4'-P energy: -31.791
tors. eta vs tors. theta energy: -83.382
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: 7, replica: 7
=====================================
Write number: 377
Temperature: 1.166667
Total energy: -926.355127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.355127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.253218 (E_RNA)
where:
Base-Base interactions energy: -671.035
where: short stacking energy: -256.203
Base-Backbone interact. energy: 2.083
local terms energy: -259.300549
where:
bonds (distance) C4'-P energy: -37.337
bonds (distance) P-C4' energy: -40.732
flat angles C4'-P-C4' energy: -65.698
flat angles P-C4'-P energy: -42.234
tors. eta vs tors. theta energy: -73.299
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 377
Temperature: 1.227778
Total energy: -937.938260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.938260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.012060 (E_RNA)
where:
Base-Base interactions energy: -694.920
where: short stacking energy: -257.320
Base-Backbone interact. energy: 1.287
local terms energy: -245.379070
where:
bonds (distance) C4'-P energy: -48.280
bonds (distance) P-C4' energy: -47.207
flat angles C4'-P-C4' energy: -53.889
flat angles P-C4'-P energy: -26.565
tors. eta vs tors. theta energy: -69.438
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: 9, replica: 3
=====================================
Write number: 377
Temperature: 1.288889
Total energy: -899.930027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.930027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.011073 (E_RNA)
where:
Base-Base interactions energy: -660.380
where: short stacking energy: -256.802
Base-Backbone interact. energy: -1.347
local terms energy: -242.284809
where:
bonds (distance) C4'-P energy: -39.573
bonds (distance) P-C4' energy: -42.837
flat angles C4'-P-C4' energy: -46.490
flat angles P-C4'-P energy: -41.983
tors. eta vs tors. theta energy: -71.401
Dist. restrs. and SS energy: 4.081 (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: 377
Temperature: 1.350000
Total energy: -832.301634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.301634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.568289 (E_RNA)
where:
Base-Base interactions energy: -608.354
where: short stacking energy: -221.555
Base-Backbone interact. energy: -1.451
local terms energy: -226.763990
where:
bonds (distance) C4'-P energy: -40.118
bonds (distance) P-C4' energy: -34.933
flat angles C4'-P-C4' energy: -51.702
flat angles P-C4'-P energy: -33.752
tors. eta vs tors. theta energy: -66.258
Dist. restrs. and SS energy: 4.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 378
Temperature: 0.800000
Total energy: -1158.510697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.510697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.020638 (E_RNA)
where:
Base-Base interactions energy: -837.846
where: short stacking energy: -317.467
Base-Backbone interact. energy: -0.337
local terms energy: -320.836718
where:
bonds (distance) C4'-P energy: -61.475
bonds (distance) P-C4' energy: -61.891
flat angles C4'-P-C4' energy: -70.832
flat angles P-C4'-P energy: -40.985
tors. eta vs tors. theta energy: -85.654
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: 9
=====================================
Write number: 378
Temperature: 0.861111
Total energy: -1109.763959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.763959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.406755 (E_RNA)
where:
Base-Base interactions energy: -793.732
where: short stacking energy: -291.794
Base-Backbone interact. energy: -0.328
local terms energy: -316.347243
where:
bonds (distance) C4'-P energy: -58.181
bonds (distance) P-C4' energy: -59.378
flat angles C4'-P-C4' energy: -68.011
flat angles P-C4'-P energy: -47.325
tors. eta vs tors. theta energy: -83.452
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: 4
=====================================
Write number: 378
Temperature: 0.922222
Total energy: -1117.596479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.596479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.950286 (E_RNA)
where:
Base-Base interactions energy: -787.582
where: short stacking energy: -308.750
Base-Backbone interact. energy: 1.448
local terms energy: -331.815838
where:
bonds (distance) C4'-P energy: -58.398
bonds (distance) P-C4' energy: -68.837
flat angles C4'-P-C4' energy: -70.986
flat angles P-C4'-P energy: -46.421
tors. eta vs tors. theta energy: -87.174
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: 6
=====================================
Write number: 378
Temperature: 0.983333
Total energy: -1072.685198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.685198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.689279 (E_RNA)
where:
Base-Base interactions energy: -765.026
where: short stacking energy: -299.999
Base-Backbone interact. energy: 1.568
local terms energy: -310.231849
where:
bonds (distance) C4'-P energy: -60.826
bonds (distance) P-C4' energy: -60.657
flat angles C4'-P-C4' energy: -65.376
flat angles P-C4'-P energy: -43.209
tors. eta vs tors. theta energy: -80.164
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: 2
=====================================
Write number: 378
Temperature: 1.044444
Total energy: -1023.918418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.918418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.088047 (E_RNA)
where:
Base-Base interactions energy: -737.861
where: short stacking energy: -295.267
Base-Backbone interact. energy: 1.999
local terms energy: -289.226337
where:
bonds (distance) C4'-P energy: -55.211
bonds (distance) P-C4' energy: -52.235
flat angles C4'-P-C4' energy: -65.423
flat angles P-C4'-P energy: -38.460
tors. eta vs tors. theta energy: -77.898
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 378
Temperature: 1.105556
Total energy: -999.147939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.147939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.302332 (E_RNA)
where:
Base-Base interactions energy: -728.951
where: short stacking energy: -280.714
Base-Backbone interact. energy: -0.108
local terms energy: -272.243379
where:
bonds (distance) C4'-P energy: -45.014
bonds (distance) P-C4' energy: -49.322
flat angles C4'-P-C4' energy: -62.599
flat angles P-C4'-P energy: -35.992
tors. eta vs tors. theta energy: -79.316
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 378
Temperature: 1.166667
Total energy: -967.879157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.879157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.319442 (E_RNA)
where:
Base-Base interactions energy: -711.199
where: short stacking energy: -264.925
Base-Backbone interact. energy: -1.472
local terms energy: -256.648170
where:
bonds (distance) C4'-P energy: -45.696
bonds (distance) P-C4' energy: -54.152
flat angles C4'-P-C4' energy: -54.386
flat angles P-C4'-P energy: -29.785
tors. eta vs tors. theta energy: -72.630
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: 8, replica: 7
=====================================
Write number: 378
Temperature: 1.227778
Total energy: -915.099933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.099933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.571313 (E_RNA)
where:
Base-Base interactions energy: -674.505
where: short stacking energy: -256.278
Base-Backbone interact. energy: 0.218
local terms energy: -245.284677
where:
bonds (distance) C4'-P energy: -36.545
bonds (distance) P-C4' energy: -56.004
flat angles C4'-P-C4' energy: -55.319
flat angles P-C4'-P energy: -33.008
tors. eta vs tors. theta energy: -64.409
Dist. restrs. and SS energy: 4.471 (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: 3
=====================================
Write number: 378
Temperature: 1.288889
Total energy: -893.602662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.602662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.797236 (E_RNA)
where:
Base-Base interactions energy: -651.976
where: short stacking energy: -252.251
Base-Backbone interact. energy: -0.000
local terms energy: -244.821352
where:
bonds (distance) C4'-P energy: -41.135
bonds (distance) P-C4' energy: -45.009
flat angles C4'-P-C4' energy: -47.545
flat angles P-C4'-P energy: -43.315
tors. eta vs tors. theta energy: -67.817
Dist. restrs. and SS energy: 3.195 (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: 8
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -847.702721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.702721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.560637 (E_RNA)
where:
Base-Base interactions energy: -607.292
where: short stacking energy: -231.670
Base-Backbone interact. energy: -1.656
local terms energy: -245.612110
where:
bonds (distance) C4'-P energy: -43.396
bonds (distance) P-C4' energy: -50.324
flat angles C4'-P-C4' energy: -55.087
flat angles P-C4'-P energy: -34.378
tors. eta vs tors. theta energy: -62.426
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: 1, replica: 5
=====================================
Write number: 379
Temperature: 0.800000
Total energy: -1161.313694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.313694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.796614 (E_RNA)
where:
Base-Base interactions energy: -825.305
where: short stacking energy: -314.675
Base-Backbone interact. energy: 0.169
local terms energy: -336.661294
where:
bonds (distance) C4'-P energy: -63.185
bonds (distance) P-C4' energy: -69.344
flat angles C4'-P-C4' energy: -70.045
flat angles P-C4'-P energy: -42.597
tors. eta vs tors. theta energy: -91.490
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: 4
=====================================
Write number: 379
Temperature: 0.861111
Total energy: -1114.715657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.715657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.063057 (E_RNA)
where:
Base-Base interactions energy: -800.179
where: short stacking energy: -314.690
Base-Backbone interact. energy: -1.782
local terms energy: -313.101372
where:
bonds (distance) C4'-P energy: -58.497
bonds (distance) P-C4' energy: -56.077
flat angles C4'-P-C4' energy: -65.904
flat angles P-C4'-P energy: -48.562
tors. eta vs tors. theta energy: -84.061
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 379
Temperature: 0.922222
Total energy: -1093.398828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.398828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.336720 (E_RNA)
where:
Base-Base interactions energy: -785.283
where: short stacking energy: -294.974
Base-Backbone interact. energy: 1.156
local terms energy: -310.209352
where:
bonds (distance) C4'-P energy: -58.590
bonds (distance) P-C4' energy: -55.992
flat angles C4'-P-C4' energy: -68.004
flat angles P-C4'-P energy: -42.750
tors. eta vs tors. theta energy: -84.872
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: 6
=====================================
Write number: 379
Temperature: 0.983333
Total energy: -1069.492704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.492704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.150468 (E_RNA)
where:
Base-Base interactions energy: -778.445
where: short stacking energy: -301.608
Base-Backbone interact. energy: -2.042
local terms energy: -289.663398
where:
bonds (distance) C4'-P energy: -57.316
bonds (distance) P-C4' energy: -51.434
flat angles C4'-P-C4' energy: -67.603
flat angles P-C4'-P energy: -33.668
tors. eta vs tors. theta energy: -79.643
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 379
Temperature: 1.044444
Total energy: -1022.227459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.227459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.673289 (E_RNA)
where:
Base-Base interactions energy: -749.006
where: short stacking energy: -278.296
Base-Backbone interact. energy: 1.630
local terms energy: -275.297323
where:
bonds (distance) C4'-P energy: -49.734
bonds (distance) P-C4' energy: -45.626
flat angles C4'-P-C4' energy: -64.564
flat angles P-C4'-P energy: -35.951
tors. eta vs tors. theta energy: -79.422
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 379
Temperature: 1.105556
Total energy: -1007.449674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.449674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.414211 (E_RNA)
where:
Base-Base interactions energy: -732.823
where: short stacking energy: -279.660
Base-Backbone interact. energy: -1.026
local terms energy: -275.565199
where:
bonds (distance) C4'-P energy: -48.091
bonds (distance) P-C4' energy: -50.300
flat angles C4'-P-C4' energy: -67.554
flat angles P-C4'-P energy: -31.707
tors. eta vs tors. theta energy: -77.914
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: 7, replica: 1
=====================================
Write number: 379
Temperature: 1.166667
Total energy: -986.613552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.613552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.725795 (E_RNA)
where:
Base-Base interactions energy: -707.851
where: short stacking energy: -287.837
Base-Backbone interact. energy: -2.028
local terms energy: -280.846583
where:
bonds (distance) C4'-P energy: -43.014
bonds (distance) P-C4' energy: -48.454
flat angles C4'-P-C4' energy: -57.901
flat angles P-C4'-P energy: -46.642
tors. eta vs tors. theta energy: -84.836
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: 8, replica: 7
=====================================
Write number: 379
Temperature: 1.227778
Total energy: -925.817566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.817566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.307343 (E_RNA)
where:
Base-Base interactions energy: -668.227
where: short stacking energy: -254.284
Base-Backbone interact. energy: -0.846
local terms energy: -259.234118
where:
bonds (distance) C4'-P energy: -46.078
bonds (distance) P-C4' energy: -53.250
flat angles C4'-P-C4' energy: -55.263
flat angles P-C4'-P energy: -34.029
tors. eta vs tors. theta energy: -70.615
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: 9, replica: 3
=====================================
Write number: 379
Temperature: 1.288889
Total energy: -907.309863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.309863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.572475 (E_RNA)
where:
Base-Base interactions energy: -672.050
where: short stacking energy: -261.425
Base-Backbone interact. energy: 1.032
local terms energy: -241.554495
where:
bonds (distance) C4'-P energy: -43.539
bonds (distance) P-C4' energy: -33.125
flat angles C4'-P-C4' energy: -51.280
flat angles P-C4'-P energy: -40.147
tors. eta vs tors. theta energy: -73.463
Dist. restrs. and SS energy: 5.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -834.446331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.446331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.288729 (E_RNA)
where:
Base-Base interactions energy: -597.859
where: short stacking energy: -210.214
Base-Backbone interact. energy: -2.057
local terms energy: -236.372617
where:
bonds (distance) C4'-P energy: -47.936
bonds (distance) P-C4' energy: -35.972
flat angles C4'-P-C4' energy: -57.728
flat angles P-C4'-P energy: -34.214
tors. eta vs tors. theta energy: -60.522
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 380
Temperature: 0.800000
Total energy: -1166.554889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.554889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.445151 (E_RNA)
where:
Base-Base interactions energy: -834.328
where: short stacking energy: -318.775
Base-Backbone interact. energy: 0.174
local terms energy: -333.290833
where:
bonds (distance) C4'-P energy: -60.402
bonds (distance) P-C4' energy: -71.112
flat angles C4'-P-C4' energy: -66.051
flat angles P-C4'-P energy: -46.310
tors. eta vs tors. theta energy: -89.415
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: 380
Temperature: 0.861111
Total energy: -1109.605646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.605646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.009966 (E_RNA)
where:
Base-Base interactions energy: -785.118
where: short stacking energy: -302.996
Base-Backbone interact. energy: 1.038
local terms energy: -325.929671
where:
bonds (distance) C4'-P energy: -64.686
bonds (distance) P-C4' energy: -59.474
flat angles C4'-P-C4' energy: -71.700
flat angles P-C4'-P energy: -49.599
tors. eta vs tors. theta energy: -80.471
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 380
Temperature: 0.922222
Total energy: -1073.783860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.783860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.413555 (E_RNA)
where:
Base-Base interactions energy: -756.140
where: short stacking energy: -295.354
Base-Backbone interact. energy: -0.423
local terms energy: -317.850366
where:
bonds (distance) C4'-P energy: -62.185
bonds (distance) P-C4' energy: -58.917
flat angles C4'-P-C4' energy: -69.191
flat angles P-C4'-P energy: -53.380
tors. eta vs tors. theta energy: -74.178
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: 6
=====================================
Write number: 380
Temperature: 0.983333
Total energy: -1069.596320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.596320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.331860 (E_RNA)
where:
Base-Base interactions energy: -775.106
where: short stacking energy: -291.811
Base-Backbone interact. energy: -1.442
local terms energy: -293.784029
where:
bonds (distance) C4'-P energy: -56.760
bonds (distance) P-C4' energy: -60.757
flat angles C4'-P-C4' energy: -60.821
flat angles P-C4'-P energy: -36.629
tors. eta vs tors. theta energy: -78.817
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 380
Temperature: 1.044444
Total energy: -1024.714956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.714956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.098494 (E_RNA)
where:
Base-Base interactions energy: -732.963
where: short stacking energy: -275.566
Base-Backbone interact. energy: 1.899
local terms energy: -295.034330
where:
bonds (distance) C4'-P energy: -56.642
bonds (distance) P-C4' energy: -59.044
flat angles C4'-P-C4' energy: -64.134
flat angles P-C4'-P energy: -46.844
tors. eta vs tors. theta energy: -68.370
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: 6, replica: 10
=====================================
Write number: 380
Temperature: 1.105556
Total energy: -1011.927519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.927519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.919861 (E_RNA)
where:
Base-Base interactions energy: -736.544
where: short stacking energy: -284.673
Base-Backbone interact. energy: -1.159
local terms energy: -276.216968
where:
bonds (distance) C4'-P energy: -45.048
bonds (distance) P-C4' energy: -55.569
flat angles C4'-P-C4' energy: -58.734
flat angles P-C4'-P energy: -37.519
tors. eta vs tors. theta energy: -79.347
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 380
Temperature: 1.166667
Total energy: -953.651677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.651677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.506242 (E_RNA)
where:
Base-Base interactions energy: -693.819
where: short stacking energy: -281.980
Base-Backbone interact. energy: -1.262
local terms energy: -260.425488
where:
bonds (distance) C4'-P energy: -41.045
bonds (distance) P-C4' energy: -44.693
flat angles C4'-P-C4' energy: -62.389
flat angles P-C4'-P energy: -44.877
tors. eta vs tors. theta energy: -67.421
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: 1
=====================================
Write number: 380
Temperature: 1.227778
Total energy: -916.537656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.537656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.492513 (E_RNA)
where:
Base-Base interactions energy: -680.860
where: short stacking energy: -253.863
Base-Backbone interact. energy: 1.782
local terms energy: -239.414369
where:
bonds (distance) C4'-P energy: -52.614
bonds (distance) P-C4' energy: -40.754
flat angles C4'-P-C4' energy: -54.735
flat angles P-C4'-P energy: -34.855
tors. eta vs tors. theta energy: -56.456
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: 9, replica: 3
=====================================
Write number: 380
Temperature: 1.288889
Total energy: -897.025177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.025177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.206036 (E_RNA)
where:
Base-Base interactions energy: -668.323
where: short stacking energy: -257.756
Base-Backbone interact. energy: 1.357
local terms energy: -234.240051
where:
bonds (distance) C4'-P energy: -43.159
bonds (distance) P-C4' energy: -42.852
flat angles C4'-P-C4' energy: -52.105
flat angles P-C4'-P energy: -31.853
tors. eta vs tors. theta energy: -64.272
Dist. restrs. and SS energy: 4.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -827.615190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.615190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.228809 (E_RNA)
where:
Base-Base interactions energy: -599.779
where: short stacking energy: -244.503
Base-Backbone interact. energy: -0.078
local terms energy: -237.371449
where:
bonds (distance) C4'-P energy: -48.118
bonds (distance) P-C4' energy: -48.236
flat angles C4'-P-C4' energy: -40.401
flat angles P-C4'-P energy: -37.733
tors. eta vs tors. theta energy: -62.884
Dist. restrs. and SS energy: 9.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 381
Temperature: 0.800000
Total energy: -1157.365294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.365294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.192871 (E_RNA)
where:
Base-Base interactions energy: -845.118
where: short stacking energy: -316.462
Base-Backbone interact. energy: -1.424
local terms energy: -311.650846
where:
bonds (distance) C4'-P energy: -58.245
bonds (distance) P-C4' energy: -60.676
flat angles C4'-P-C4' energy: -70.947
flat angles P-C4'-P energy: -32.534
tors. eta vs tors. theta energy: -89.248
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 381
Temperature: 0.861111
Total energy: -1111.947300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.947300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.050536 (E_RNA)
where:
Base-Base interactions energy: -798.652
where: short stacking energy: -290.860
Base-Backbone interact. energy: -0.374
local terms energy: -314.024204
where:
bonds (distance) C4'-P energy: -62.314
bonds (distance) P-C4' energy: -58.495
flat angles C4'-P-C4' energy: -69.885
flat angles P-C4'-P energy: -42.979
tors. eta vs tors. theta energy: -80.352
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: 4
=====================================
Write number: 381
Temperature: 0.922222
Total energy: -1113.458099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.458099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.931682 (E_RNA)
where:
Base-Base interactions energy: -786.017
where: short stacking energy: -307.990
Base-Backbone interact. energy: -1.485
local terms energy: -326.429981
where:
bonds (distance) C4'-P energy: -57.977
bonds (distance) P-C4' energy: -62.742
flat angles C4'-P-C4' energy: -73.788
flat angles P-C4'-P energy: -49.453
tors. eta vs tors. theta energy: -82.471
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 381
Temperature: 0.983333
Total energy: -1085.006131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.006131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.470276 (E_RNA)
where:
Base-Base interactions energy: -804.528
where: short stacking energy: -304.036
Base-Backbone interact. energy: -2.540
local terms energy: -279.402052
where:
bonds (distance) C4'-P energy: -52.141
bonds (distance) P-C4' energy: -41.041
flat angles C4'-P-C4' energy: -61.350
flat angles P-C4'-P energy: -42.327
tors. eta vs tors. theta energy: -82.543
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 381
Temperature: 1.044444
Total energy: -1037.915877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.915877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.958732 (E_RNA)
where:
Base-Base interactions energy: -753.861
where: short stacking energy: -295.673
Base-Backbone interact. energy: -0.827
local terms energy: -284.270896
where:
bonds (distance) C4'-P energy: -51.119
bonds (distance) P-C4' energy: -59.400
flat angles C4'-P-C4' energy: -56.878
flat angles P-C4'-P energy: -39.574
tors. eta vs tors. theta energy: -77.300
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: 6, replica: 10
=====================================
Write number: 381
Temperature: 1.105556
Total energy: -1019.165635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.165635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.540227 (E_RNA)
where:
Base-Base interactions energy: -723.028
where: short stacking energy: -279.447
Base-Backbone interact. energy: -3.068
local terms energy: -294.444926
where:
bonds (distance) C4'-P energy: -61.905
bonds (distance) P-C4' energy: -52.867
flat angles C4'-P-C4' energy: -61.620
flat angles P-C4'-P energy: -42.715
tors. eta vs tors. theta energy: -75.338
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: 7
=====================================
Write number: 381
Temperature: 1.166667
Total energy: -956.954072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.954072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.970617 (E_RNA)
where:
Base-Base interactions energy: -686.381
where: short stacking energy: -259.770
Base-Backbone interact. energy: -2.670
local terms energy: -268.919350
where:
bonds (distance) C4'-P energy: -55.313
bonds (distance) P-C4' energy: -54.784
flat angles C4'-P-C4' energy: -59.117
flat angles P-C4'-P energy: -31.348
tors. eta vs tors. theta energy: -68.359
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: 8, replica: 3
=====================================
Write number: 381
Temperature: 1.227778
Total energy: -933.401290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.401290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.387101 (E_RNA)
where:
Base-Base interactions energy: -689.365
where: short stacking energy: -264.496
Base-Backbone interact. energy: -0.967
local terms energy: -245.055222
where:
bonds (distance) C4'-P energy: -43.528
bonds (distance) P-C4' energy: -46.535
flat angles C4'-P-C4' energy: -63.372
flat angles P-C4'-P energy: -21.198
tors. eta vs tors. theta energy: -70.422
Dist. restrs. and SS energy: 1.986 (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: 1
=====================================
Write number: 381
Temperature: 1.288889
Total energy: -890.671544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.671544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.754327 (E_RNA)
where:
Base-Base interactions energy: -647.614
where: short stacking energy: -245.430
Base-Backbone interact. energy: -1.563
local terms energy: -244.576691
where:
bonds (distance) C4'-P energy: -43.879
bonds (distance) P-C4' energy: -51.617
flat angles C4'-P-C4' energy: -44.481
flat angles P-C4'-P energy: -34.191
tors. eta vs tors. theta energy: -70.409
Dist. restrs. and SS energy: 3.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -847.881119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.881119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.404945 (E_RNA)
where:
Base-Base interactions energy: -620.059
where: short stacking energy: -242.290
Base-Backbone interact. energy: 1.068
local terms energy: -239.413426
where:
bonds (distance) C4'-P energy: -50.681
bonds (distance) P-C4' energy: -46.276
flat angles C4'-P-C4' energy: -45.487
flat angles P-C4'-P energy: -30.070
tors. eta vs tors. theta energy: -66.899
Dist. restrs. and SS energy: 10.524 (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: 5
=====================================
Write number: 382
Temperature: 0.800000
Total energy: -1166.266748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.266748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.495327 (E_RNA)
where:
Base-Base interactions energy: -857.293
where: short stacking energy: -320.844
Base-Backbone interact. energy: -1.256
local terms energy: -307.945915
where:
bonds (distance) C4'-P energy: -57.127
bonds (distance) P-C4' energy: -61.538
flat angles C4'-P-C4' energy: -63.390
flat angles P-C4'-P energy: -41.260
tors. eta vs tors. theta energy: -84.631
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 382
Temperature: 0.861111
Total energy: -1125.259753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.259753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.673462 (E_RNA)
where:
Base-Base interactions energy: -818.849
where: short stacking energy: -315.539
Base-Backbone interact. energy: -0.540
local terms energy: -306.284009
where:
bonds (distance) C4'-P energy: -59.452
bonds (distance) P-C4' energy: -57.756
flat angles C4'-P-C4' energy: -64.290
flat angles P-C4'-P energy: -39.001
tors. eta vs tors. theta energy: -85.785
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 382
Temperature: 0.922222
Total energy: -1113.389224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.389224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.945345 (E_RNA)
where:
Base-Base interactions energy: -802.021
where: short stacking energy: -314.160
Base-Backbone interact. energy: 0.038
local terms energy: -311.962258
where:
bonds (distance) C4'-P energy: -57.071
bonds (distance) P-C4' energy: -65.863
flat angles C4'-P-C4' energy: -67.539
flat angles P-C4'-P energy: -43.295
tors. eta vs tors. theta energy: -78.195
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 382
Temperature: 0.983333
Total energy: -1060.956434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.956434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.676180 (E_RNA)
where:
Base-Base interactions energy: -759.958
where: short stacking energy: -291.957
Base-Backbone interact. energy: -0.031
local terms energy: -301.687599
where:
bonds (distance) C4'-P energy: -54.365
bonds (distance) P-C4' energy: -59.471
flat angles C4'-P-C4' energy: -61.930
flat angles P-C4'-P energy: -44.119
tors. eta vs tors. theta energy: -81.803
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: 5, replica: 2
=====================================
Write number: 382
Temperature: 1.044444
Total energy: -1046.571153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.571153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.254649 (E_RNA)
where:
Base-Base interactions energy: -762.673
where: short stacking energy: -290.409
Base-Backbone interact. energy: 0.097
local terms energy: -284.677776
where:
bonds (distance) C4'-P energy: -47.635
bonds (distance) P-C4' energy: -63.171
flat angles C4'-P-C4' energy: -57.755
flat angles P-C4'-P energy: -38.588
tors. eta vs tors. theta energy: -77.528
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: 6, replica: 10
=====================================
Write number: 382
Temperature: 1.105556
Total energy: -1015.105972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.105972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.910441 (E_RNA)
where:
Base-Base interactions energy: -731.490
where: short stacking energy: -276.578
Base-Backbone interact. energy: 2.354
local terms energy: -286.774757
where:
bonds (distance) C4'-P energy: -50.166
bonds (distance) P-C4' energy: -60.636
flat angles C4'-P-C4' energy: -64.387
flat angles P-C4'-P energy: -35.811
tors. eta vs tors. theta energy: -75.774
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 382
Temperature: 1.166667
Total energy: -959.070761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.070761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.556714 (E_RNA)
where:
Base-Base interactions energy: -695.506
where: short stacking energy: -264.819
Base-Backbone interact. energy: 4.774
local terms energy: -274.823973
where:
bonds (distance) C4'-P energy: -46.307
bonds (distance) P-C4' energy: -60.276
flat angles C4'-P-C4' energy: -61.362
flat angles P-C4'-P energy: -38.517
tors. eta vs tors. theta energy: -68.363
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 382
Temperature: 1.227778
Total energy: -932.815857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.815857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.624766 (E_RNA)
where:
Base-Base interactions energy: -684.610
where: short stacking energy: -259.075
Base-Backbone interact. energy: -1.652
local terms energy: -253.363127
where:
bonds (distance) C4'-P energy: -41.347
bonds (distance) P-C4' energy: -51.215
flat angles C4'-P-C4' energy: -50.920
flat angles P-C4'-P energy: -37.212
tors. eta vs tors. theta energy: -72.669
Dist. restrs. and SS energy: 6.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 382
Temperature: 1.288889
Total energy: -888.910584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.910584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.124570 (E_RNA)
where:
Base-Base interactions energy: -659.875
where: short stacking energy: -235.311
Base-Backbone interact. energy: 6.222
local terms energy: -237.471823
where:
bonds (distance) C4'-P energy: -52.405
bonds (distance) P-C4' energy: -38.879
flat angles C4'-P-C4' energy: -55.464
flat angles P-C4'-P energy: -31.308
tors. eta vs tors. theta energy: -59.416
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -869.312056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.312056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.557024 (E_RNA)
where:
Base-Base interactions energy: -627.211
where: short stacking energy: -236.528
Base-Backbone interact. energy: -2.805
local terms energy: -246.540681
where:
bonds (distance) C4'-P energy: -45.436
bonds (distance) P-C4' energy: -52.233
flat angles C4'-P-C4' energy: -48.728
flat angles P-C4'-P energy: -35.914
tors. eta vs tors. theta energy: -64.229
Dist. restrs. and SS energy: 7.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 383
Temperature: 0.800000
Total energy: -1152.663656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.663656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.026969 (E_RNA)
where:
Base-Base interactions energy: -835.438
where: short stacking energy: -317.047
Base-Backbone interact. energy: -0.965
local terms energy: -316.624430
where:
bonds (distance) C4'-P energy: -60.543
bonds (distance) P-C4' energy: -61.332
flat angles C4'-P-C4' energy: -68.086
flat angles P-C4'-P energy: -38.393
tors. eta vs tors. theta energy: -88.271
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 383
Temperature: 0.861111
Total energy: -1107.180012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.180012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.899891 (E_RNA)
where:
Base-Base interactions energy: -800.296
where: short stacking energy: -295.656
Base-Backbone interact. energy: -2.442
local terms energy: -305.161342
where:
bonds (distance) C4'-P energy: -56.751
bonds (distance) P-C4' energy: -63.426
flat angles C4'-P-C4' energy: -65.650
flat angles P-C4'-P energy: -34.178
tors. eta vs tors. theta energy: -85.155
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: 3, replica: 4
=====================================
Write number: 383
Temperature: 0.922222
Total energy: -1109.057454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.057454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.411181 (E_RNA)
where:
Base-Base interactions energy: -801.048
where: short stacking energy: -309.126
Base-Backbone interact. energy: -1.094
local terms energy: -307.268469
where:
bonds (distance) C4'-P energy: -53.412
bonds (distance) P-C4' energy: -64.116
flat angles C4'-P-C4' energy: -57.991
flat angles P-C4'-P energy: -49.392
tors. eta vs tors. theta energy: -82.357
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: 6
=====================================
Write number: 383
Temperature: 0.983333
Total energy: -1077.859318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.859318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.549157 (E_RNA)
where:
Base-Base interactions energy: -774.507
where: short stacking energy: -294.275
Base-Backbone interact. energy: -1.478
local terms energy: -302.563877
where:
bonds (distance) C4'-P energy: -65.079
bonds (distance) P-C4' energy: -46.440
flat angles C4'-P-C4' energy: -62.920
flat angles P-C4'-P energy: -41.960
tors. eta vs tors. theta energy: -86.166
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 383
Temperature: 1.044444
Total energy: -1013.095269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.095269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.460549 (E_RNA)
where:
Base-Base interactions energy: -729.396
where: short stacking energy: -279.274
Base-Backbone interact. energy: -0.309
local terms energy: -283.755432
where:
bonds (distance) C4'-P energy: -54.617
bonds (distance) P-C4' energy: -52.219
flat angles C4'-P-C4' energy: -60.127
flat angles P-C4'-P energy: -42.639
tors. eta vs tors. theta energy: -74.153
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 383
Temperature: 1.105556
Total energy: -1011.440196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.440196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.405777 (E_RNA)
where:
Base-Base interactions energy: -727.444
where: short stacking energy: -276.403
Base-Backbone interact. energy: -3.139
local terms energy: -281.822098
where:
bonds (distance) C4'-P energy: -59.371
bonds (distance) P-C4' energy: -49.328
flat angles C4'-P-C4' energy: -58.682
flat angles P-C4'-P energy: -39.898
tors. eta vs tors. theta energy: -74.543
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: 3
=====================================
Write number: 383
Temperature: 1.166667
Total energy: -938.587379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.587379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.934236 (E_RNA)
where:
Base-Base interactions energy: -673.490
where: short stacking energy: -259.569
Base-Backbone interact. energy: -2.764
local terms energy: -264.680146
where:
bonds (distance) C4'-P energy: -55.527
bonds (distance) P-C4' energy: -44.761
flat angles C4'-P-C4' energy: -50.943
flat angles P-C4'-P energy: -42.472
tors. eta vs tors. theta energy: -70.977
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 383
Temperature: 1.227778
Total energy: -932.538819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.538819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.405264 (E_RNA)
where:
Base-Base interactions energy: -669.767
where: short stacking energy: -249.871
Base-Backbone interact. energy: -1.861
local terms energy: -262.777461
where:
bonds (distance) C4'-P energy: -45.940
bonds (distance) P-C4' energy: -49.707
flat angles C4'-P-C4' energy: -57.743
flat angles P-C4'-P energy: -38.106
tors. eta vs tors. theta energy: -71.281
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: 383
Temperature: 1.288889
Total energy: -909.807579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.807579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.781392 (E_RNA)
where:
Base-Base interactions energy: -647.567
where: short stacking energy: -262.237
Base-Backbone interact. energy: -1.760
local terms energy: -264.454470
where:
bonds (distance) C4'-P energy: -49.170
bonds (distance) P-C4' energy: -41.198
flat angles C4'-P-C4' energy: -61.507
flat angles P-C4'-P energy: -39.432
tors. eta vs tors. theta energy: -73.147
Dist. restrs. and SS energy: 3.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -836.919815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.919815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.781948 (E_RNA)
where:
Base-Base interactions energy: -589.239
where: short stacking energy: -226.341
Base-Backbone interact. energy: 0.564
local terms energy: -254.106799
where:
bonds (distance) C4'-P energy: -47.053
bonds (distance) P-C4' energy: -53.890
flat angles C4'-P-C4' energy: -57.523
flat angles P-C4'-P energy: -35.742
tors. eta vs tors. theta energy: -59.898
Dist. restrs. and SS energy: 5.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 384
Temperature: 0.800000
Total energy: -1164.253876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.253876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.738660 (E_RNA)
where:
Base-Base interactions energy: -843.125
where: short stacking energy: -323.931
Base-Backbone interact. energy: -2.195
local terms energy: -319.418364
where:
bonds (distance) C4'-P energy: -59.409
bonds (distance) P-C4' energy: -59.911
flat angles C4'-P-C4' energy: -67.081
flat angles P-C4'-P energy: -38.651
tors. eta vs tors. theta energy: -94.366
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 384
Temperature: 0.861111
Total energy: -1114.885083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.885083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.200209 (E_RNA)
where:
Base-Base interactions energy: -782.404
where: short stacking energy: -299.977
Base-Backbone interact. energy: -1.320
local terms energy: -331.475777
where:
bonds (distance) C4'-P energy: -66.914
bonds (distance) P-C4' energy: -61.753
flat angles C4'-P-C4' energy: -68.934
flat angles P-C4'-P energy: -50.933
tors. eta vs tors. theta energy: -82.942
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 384
Temperature: 0.922222
Total energy: -1106.473072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.473072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.233600 (E_RNA)
where:
Base-Base interactions energy: -804.775
where: short stacking energy: -305.553
Base-Backbone interact. energy: 0.879
local terms energy: -303.337530
where:
bonds (distance) C4'-P energy: -55.300
bonds (distance) P-C4' energy: -62.009
flat angles C4'-P-C4' energy: -61.346
flat angles P-C4'-P energy: -39.930
tors. eta vs tors. theta energy: -84.752
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: 6
=====================================
Write number: 384
Temperature: 0.983333
Total energy: -1067.661929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.661929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.066497 (E_RNA)
where:
Base-Base interactions energy: -780.391
where: short stacking energy: -292.022
Base-Backbone interact. energy: -0.236
local terms energy: -287.438986
where:
bonds (distance) C4'-P energy: -52.144
bonds (distance) P-C4' energy: -54.166
flat angles C4'-P-C4' energy: -59.653
flat angles P-C4'-P energy: -45.950
tors. eta vs tors. theta energy: -75.526
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 384
Temperature: 1.044444
Total energy: -1027.179760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.179760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.466133 (E_RNA)
where:
Base-Base interactions energy: -744.164
where: short stacking energy: -275.664
Base-Backbone interact. energy: -0.143
local terms energy: -284.160016
where:
bonds (distance) C4'-P energy: -47.731
bonds (distance) P-C4' energy: -55.153
flat angles C4'-P-C4' energy: -62.285
flat angles P-C4'-P energy: -40.824
tors. eta vs tors. theta energy: -78.166
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: 6, replica: 2
=====================================
Write number: 384
Temperature: 1.105556
Total energy: -996.057014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.057014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.150920 (E_RNA)
where:
Base-Base interactions energy: -708.749
where: short stacking energy: -271.820
Base-Backbone interact. energy: -0.724
local terms energy: -287.678197
where:
bonds (distance) C4'-P energy: -50.244
bonds (distance) P-C4' energy: -54.182
flat angles C4'-P-C4' energy: -59.819
flat angles P-C4'-P energy: -47.484
tors. eta vs tors. theta energy: -75.949
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 384
Temperature: 1.166667
Total energy: -975.719190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.719190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.163496 (E_RNA)
where:
Base-Base interactions energy: -710.264
where: short stacking energy: -281.162
Base-Backbone interact. energy: -1.869
local terms energy: -265.030282
where:
bonds (distance) C4'-P energy: -56.527
bonds (distance) P-C4' energy: -52.034
flat angles C4'-P-C4' energy: -53.552
flat angles P-C4'-P energy: -25.459
tors. eta vs tors. theta energy: -77.458
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 384
Temperature: 1.227778
Total energy: -908.869676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.869676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.975168 (E_RNA)
where:
Base-Base interactions energy: -653.260
where: short stacking energy: -248.063
Base-Backbone interact. energy: -2.101
local terms energy: -260.614021
where:
bonds (distance) C4'-P energy: -48.918
bonds (distance) P-C4' energy: -46.929
flat angles C4'-P-C4' energy: -56.739
flat angles P-C4'-P energy: -43.028
tors. eta vs tors. theta energy: -65.000
Dist. restrs. and SS energy: 7.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 384
Temperature: 1.288889
Total energy: -874.483232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.483232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.736336 (E_RNA)
where:
Base-Base interactions energy: -635.115
where: short stacking energy: -238.315
Base-Backbone interact. energy: 0.844
local terms energy: -241.464908
where:
bonds (distance) C4'-P energy: -38.878
bonds (distance) P-C4' energy: -47.621
flat angles C4'-P-C4' energy: -55.464
flat angles P-C4'-P energy: -33.847
tors. eta vs tors. theta energy: -65.654
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -914.441681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.441681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.294055 (E_RNA)
where:
Base-Base interactions energy: -658.518
where: short stacking energy: -255.781
Base-Backbone interact. energy: 1.864
local terms energy: -263.640029
where:
bonds (distance) C4'-P energy: -51.523
bonds (distance) P-C4' energy: -56.173
flat angles C4'-P-C4' energy: -46.794
flat angles P-C4'-P energy: -36.411
tors. eta vs tors. theta energy: -72.740
Dist. restrs. and SS energy: 5.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 385
Temperature: 0.800000
Total energy: -1158.032464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.032464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.820777 (E_RNA)
where:
Base-Base interactions energy: -835.497
where: short stacking energy: -317.499
Base-Backbone interact. energy: -0.298
local terms energy: -323.025586
where:
bonds (distance) C4'-P energy: -61.596
bonds (distance) P-C4' energy: -60.111
flat angles C4'-P-C4' energy: -68.078
flat angles P-C4'-P energy: -44.235
tors. eta vs tors. theta energy: -89.005
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 385
Temperature: 0.861111
Total energy: -1134.396142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.396142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.862957 (E_RNA)
where:
Base-Base interactions energy: -812.528
where: short stacking energy: -309.714
Base-Backbone interact. energy: -2.479
local terms energy: -319.856470
where:
bonds (distance) C4'-P energy: -61.801
bonds (distance) P-C4' energy: -66.932
flat angles C4'-P-C4' energy: -64.839
flat angles P-C4'-P energy: -40.501
tors. eta vs tors. theta energy: -85.783
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 385
Temperature: 0.922222
Total energy: -1093.565052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.565052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.088182 (E_RNA)
where:
Base-Base interactions energy: -776.896
where: short stacking energy: -302.563
Base-Backbone interact. energy: -1.763
local terms energy: -316.428817
where:
bonds (distance) C4'-P energy: -54.435
bonds (distance) P-C4' energy: -60.155
flat angles C4'-P-C4' energy: -70.577
flat angles P-C4'-P energy: -45.644
tors. eta vs tors. theta energy: -85.618
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 385
Temperature: 0.983333
Total energy: -1067.151678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.151678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.692228 (E_RNA)
where:
Base-Base interactions energy: -777.086
where: short stacking energy: -292.471
Base-Backbone interact. energy: -2.192
local terms energy: -288.414638
where:
bonds (distance) C4'-P energy: -48.199
bonds (distance) P-C4' energy: -55.867
flat angles C4'-P-C4' energy: -61.880
flat angles P-C4'-P energy: -41.142
tors. eta vs tors. theta energy: -81.327
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: 5, replica: 10
=====================================
Write number: 385
Temperature: 1.044444
Total energy: -1028.768344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.768344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.029183 (E_RNA)
where:
Base-Base interactions energy: -752.748
where: short stacking energy: -289.082
Base-Backbone interact. energy: 0.690
local terms energy: -277.971159
where:
bonds (distance) C4'-P energy: -48.010
bonds (distance) P-C4' energy: -43.702
flat angles C4'-P-C4' energy: -63.728
flat angles P-C4'-P energy: -47.963
tors. eta vs tors. theta energy: -74.569
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: 2
=====================================
Write number: 385
Temperature: 1.105556
Total energy: -990.015410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.015410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.088683 (E_RNA)
where:
Base-Base interactions energy: -719.851
where: short stacking energy: -273.882
Base-Backbone interact. energy: 0.060
local terms energy: -272.297108
where:
bonds (distance) C4'-P energy: -44.273
bonds (distance) P-C4' energy: -58.407
flat angles C4'-P-C4' energy: -55.586
flat angles P-C4'-P energy: -39.012
tors. eta vs tors. theta energy: -75.020
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: 3
=====================================
Write number: 385
Temperature: 1.166667
Total energy: -948.961665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.961665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.257225 (E_RNA)
where:
Base-Base interactions energy: -683.842
where: short stacking energy: -262.269
Base-Backbone interact. energy: -2.083
local terms energy: -267.331894
where:
bonds (distance) C4'-P energy: -45.688
bonds (distance) P-C4' energy: -58.258
flat angles C4'-P-C4' energy: -54.385
flat angles P-C4'-P energy: -42.528
tors. eta vs tors. theta energy: -66.472
Dist. restrs. and SS energy: 4.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 385
Temperature: 1.227778
Total energy: -915.084606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.084606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.941167 (E_RNA)
where:
Base-Base interactions energy: -669.169
where: short stacking energy: -252.582
Base-Backbone interact. energy: -0.752
local terms energy: -248.020359
where:
bonds (distance) C4'-P energy: -42.347
bonds (distance) P-C4' energy: -49.202
flat angles C4'-P-C4' energy: -50.160
flat angles P-C4'-P energy: -40.584
tors. eta vs tors. theta energy: -65.728
Dist. restrs. and SS energy: 2.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 385
Temperature: 1.288889
Total energy: -862.625897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.625897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.954612 (E_RNA)
where:
Base-Base interactions energy: -616.404
where: short stacking energy: -253.808
Base-Backbone interact. energy: 1.644
local terms energy: -255.194196
where:
bonds (distance) C4'-P energy: -53.327
bonds (distance) P-C4' energy: -45.656
flat angles C4'-P-C4' energy: -54.628
flat angles P-C4'-P energy: -36.607
tors. eta vs tors. theta energy: -64.976
Dist. restrs. and SS energy: 7.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -859.639603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.639603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.750642 (E_RNA)
where:
Base-Base interactions energy: -631.216
where: short stacking energy: -238.667
Base-Backbone interact. energy: 0.198
local terms energy: -232.733156
where:
bonds (distance) C4'-P energy: -44.713
bonds (distance) P-C4' energy: -35.993
flat angles C4'-P-C4' energy: -59.224
flat angles P-C4'-P energy: -32.423
tors. eta vs tors. theta energy: -60.380
Dist. restrs. and SS energy: 4.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 386
Temperature: 0.800000
Total energy: -1148.953645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.953645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.516361 (E_RNA)
where:
Base-Base interactions energy: -834.383
where: short stacking energy: -313.978
Base-Backbone interact. energy: -1.515
local terms energy: -313.618598
where:
bonds (distance) C4'-P energy: -60.784
bonds (distance) P-C4' energy: -58.722
flat angles C4'-P-C4' energy: -70.750
flat angles P-C4'-P energy: -31.647
tors. eta vs tors. theta energy: -91.715
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: 4
=====================================
Write number: 386
Temperature: 0.861111
Total energy: -1126.534944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.534944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.975161 (E_RNA)
where:
Base-Base interactions energy: -811.652
where: short stacking energy: -315.863
Base-Backbone interact. energy: -1.595
local terms energy: -313.727897
where:
bonds (distance) C4'-P energy: -48.616
bonds (distance) P-C4' energy: -62.105
flat angles C4'-P-C4' energy: -69.251
flat angles P-C4'-P energy: -46.416
tors. eta vs tors. theta energy: -87.340
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 386
Temperature: 0.922222
Total energy: -1087.749661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.749661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.271292 (E_RNA)
where:
Base-Base interactions energy: -766.198
where: short stacking energy: -296.883
Base-Backbone interact. energy: -0.957
local terms energy: -321.115766
where:
bonds (distance) C4'-P energy: -60.974
bonds (distance) P-C4' energy: -64.351
flat angles C4'-P-C4' energy: -68.156
flat angles P-C4'-P energy: -45.354
tors. eta vs tors. theta energy: -82.280
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: 4, replica: 6
=====================================
Write number: 386
Temperature: 0.983333
Total energy: -1069.247836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.247836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.149885 (E_RNA)
where:
Base-Base interactions energy: -770.528
where: short stacking energy: -295.282
Base-Backbone interact. energy: -1.082
local terms energy: -298.539976
where:
bonds (distance) C4'-P energy: -44.046
bonds (distance) P-C4' energy: -63.065
flat angles C4'-P-C4' energy: -62.353
flat angles P-C4'-P energy: -46.035
tors. eta vs tors. theta energy: -83.040
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 386
Temperature: 1.044444
Total energy: -1042.929845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.929845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.524134 (E_RNA)
where:
Base-Base interactions energy: -766.042
where: short stacking energy: -288.747
Base-Backbone interact. energy: -3.333
local terms energy: -274.149192
where:
bonds (distance) C4'-P energy: -50.355
bonds (distance) P-C4' energy: -43.375
flat angles C4'-P-C4' energy: -62.598
flat angles P-C4'-P energy: -39.889
tors. eta vs tors. theta energy: -77.933
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: 2
=====================================
Write number: 386
Temperature: 1.105556
Total energy: -1014.093220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.093220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.380869 (E_RNA)
where:
Base-Base interactions energy: -722.521
where: short stacking energy: -270.093
Base-Backbone interact. energy: 0.866
local terms energy: -293.726174
where:
bonds (distance) C4'-P energy: -54.166
bonds (distance) P-C4' energy: -57.874
flat angles C4'-P-C4' energy: -65.713
flat angles P-C4'-P energy: -41.962
tors. eta vs tors. theta energy: -74.012
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 386
Temperature: 1.166667
Total energy: -930.014023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.014023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.696893 (E_RNA)
where:
Base-Base interactions energy: -674.798
where: short stacking energy: -266.743
Base-Backbone interact. energy: 1.739
local terms energy: -261.637856
where:
bonds (distance) C4'-P energy: -42.958
bonds (distance) P-C4' energy: -49.221
flat angles C4'-P-C4' energy: -61.274
flat angles P-C4'-P energy: -38.539
tors. eta vs tors. theta energy: -69.645
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: 7
=====================================
Write number: 386
Temperature: 1.227778
Total energy: -935.087575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.087575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.848854 (E_RNA)
where:
Base-Base interactions energy: -675.835
where: short stacking energy: -256.588
Base-Backbone interact. energy: -2.782
local terms energy: -257.232116
where:
bonds (distance) C4'-P energy: -47.066
bonds (distance) P-C4' energy: -47.934
flat angles C4'-P-C4' energy: -59.240
flat angles P-C4'-P energy: -37.105
tors. eta vs tors. theta energy: -65.887
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 386
Temperature: 1.288889
Total energy: -885.204066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.204066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.109727 (E_RNA)
where:
Base-Base interactions energy: -637.352
where: short stacking energy: -237.491
Base-Backbone interact. energy: 1.459
local terms energy: -254.217421
where:
bonds (distance) C4'-P energy: -51.533
bonds (distance) P-C4' energy: -52.238
flat angles C4'-P-C4' energy: -49.939
flat angles P-C4'-P energy: -30.063
tors. eta vs tors. theta energy: -70.445
Dist. restrs. and SS energy: 4.906 (S_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: 386
Temperature: 1.350000
Total energy: -851.082225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.082225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.957048 (E_RNA)
where:
Base-Base interactions energy: -621.196
where: short stacking energy: -238.494
Base-Backbone interact. energy: -0.360
local terms energy: -232.401484
where:
bonds (distance) C4'-P energy: -46.656
bonds (distance) P-C4' energy: -42.528
flat angles C4'-P-C4' energy: -57.226
flat angles P-C4'-P energy: -27.666
tors. eta vs tors. theta energy: -58.326
Dist. restrs. and SS energy: 2.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 387
Temperature: 0.800000
Total energy: -1151.760973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.760973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.227395 (E_RNA)
where:
Base-Base interactions energy: -835.009
where: short stacking energy: -320.211
Base-Backbone interact. energy: 1.046
local terms energy: -318.264268
where:
bonds (distance) C4'-P energy: -60.461
bonds (distance) P-C4' energy: -61.344
flat angles C4'-P-C4' energy: -61.883
flat angles P-C4'-P energy: -46.326
tors. eta vs tors. theta energy: -88.250
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: 387
Temperature: 0.861111
Total energy: -1115.168586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.168586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.424331 (E_RNA)
where:
Base-Base interactions energy: -800.525
where: short stacking energy: -311.071
Base-Backbone interact. energy: -1.186
local terms energy: -313.713139
where:
bonds (distance) C4'-P energy: -57.544
bonds (distance) P-C4' energy: -56.913
flat angles C4'-P-C4' energy: -65.715
flat angles P-C4'-P energy: -47.677
tors. eta vs tors. theta energy: -85.864
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 387
Temperature: 0.922222
Total energy: -1090.369493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.369493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.579533 (E_RNA)
where:
Base-Base interactions energy: -790.535
where: short stacking energy: -302.190
Base-Backbone interact. energy: -1.885
local terms energy: -299.159340
where:
bonds (distance) C4'-P energy: -58.065
bonds (distance) P-C4' energy: -53.231
flat angles C4'-P-C4' energy: -71.968
flat angles P-C4'-P energy: -34.217
tors. eta vs tors. theta energy: -81.678
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: 6
=====================================
Write number: 387
Temperature: 0.983333
Total energy: -1091.967805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.967805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.435714 (E_RNA)
where:
Base-Base interactions energy: -794.229
where: short stacking energy: -290.932
Base-Backbone interact. energy: 0.795
local terms energy: -299.002084
where:
bonds (distance) C4'-P energy: -49.387
bonds (distance) P-C4' energy: -58.432
flat angles C4'-P-C4' energy: -67.285
flat angles P-C4'-P energy: -45.638
tors. eta vs tors. theta energy: -78.260
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 387
Temperature: 1.044444
Total energy: -1020.518235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.518235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.000037 (E_RNA)
where:
Base-Base interactions energy: -745.424
where: short stacking energy: -280.473
Base-Backbone interact. energy: -1.819
local terms energy: -274.757233
where:
bonds (distance) C4'-P energy: -50.935
bonds (distance) P-C4' energy: -49.985
flat angles C4'-P-C4' energy: -60.844
flat angles P-C4'-P energy: -43.347
tors. eta vs tors. theta energy: -69.646
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 387
Temperature: 1.105556
Total energy: -1008.533408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.533408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.916219 (E_RNA)
where:
Base-Base interactions energy: -738.602
where: short stacking energy: -283.692
Base-Backbone interact. energy: 0.802
local terms energy: -272.116981
where:
bonds (distance) C4'-P energy: -52.140
bonds (distance) P-C4' energy: -53.713
flat angles C4'-P-C4' energy: -60.284
flat angles P-C4'-P energy: -34.339
tors. eta vs tors. theta energy: -71.641
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: 3
=====================================
Write number: 387
Temperature: 1.166667
Total energy: -962.989446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.989446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.410765 (E_RNA)
where:
Base-Base interactions energy: -698.094
where: short stacking energy: -265.942
Base-Backbone interact. energy: -1.192
local terms energy: -274.124732
where:
bonds (distance) C4'-P energy: -51.369
bonds (distance) P-C4' energy: -54.409
flat angles C4'-P-C4' energy: -51.823
flat angles P-C4'-P energy: -48.188
tors. eta vs tors. theta energy: -68.336
Dist. restrs. and SS energy: 10.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 387
Temperature: 1.227778
Total energy: -922.674312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.674312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.091480 (E_RNA)
where:
Base-Base interactions energy: -661.812
where: short stacking energy: -258.500
Base-Backbone interact. energy: 0.788
local terms energy: -264.067819
where:
bonds (distance) C4'-P energy: -44.304
bonds (distance) P-C4' energy: -52.580
flat angles C4'-P-C4' energy: -55.387
flat angles P-C4'-P energy: -41.162
tors. eta vs tors. theta energy: -70.635
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: 1
=====================================
Write number: 387
Temperature: 1.288889
Total energy: -905.597508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.597508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.466912 (E_RNA)
where:
Base-Base interactions energy: -676.126
where: short stacking energy: -243.569
Base-Backbone interact. energy: -3.174
local terms energy: -228.166087
where:
bonds (distance) C4'-P energy: -54.767
bonds (distance) P-C4' energy: -47.541
flat angles C4'-P-C4' energy: -40.279
flat angles P-C4'-P energy: -26.975
tors. eta vs tors. theta energy: -58.603
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: 10, replica: 8
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -842.018785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.018785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.417644 (E_RNA)
where:
Base-Base interactions energy: -611.820
where: short stacking energy: -242.409
Base-Backbone interact. energy: -1.350
local terms energy: -234.247819
where:
bonds (distance) C4'-P energy: -31.812
bonds (distance) P-C4' energy: -55.114
flat angles C4'-P-C4' energy: -56.538
flat angles P-C4'-P energy: -25.964
tors. eta vs tors. theta energy: -64.820
Dist. restrs. and SS energy: 5.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 388
Temperature: 0.800000
Total energy: -1167.834979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.834979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.383890 (E_RNA)
where:
Base-Base interactions energy: -840.847
where: short stacking energy: -312.603
Base-Backbone interact. energy: -1.636
local terms energy: -325.901049
where:
bonds (distance) C4'-P energy: -68.183
bonds (distance) P-C4' energy: -59.235
flat angles C4'-P-C4' energy: -63.663
flat angles P-C4'-P energy: -43.492
tors. eta vs tors. theta energy: -91.328
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: 2, replica: 4
=====================================
Write number: 388
Temperature: 0.861111
Total energy: -1111.952099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.952099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.724844 (E_RNA)
where:
Base-Base interactions energy: -797.403
where: short stacking energy: -300.533
Base-Backbone interact. energy: 0.554
local terms energy: -315.875977
where:
bonds (distance) C4'-P energy: -59.857
bonds (distance) P-C4' energy: -58.218
flat angles C4'-P-C4' energy: -69.174
flat angles P-C4'-P energy: -42.274
tors. eta vs tors. theta energy: -86.353
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: 9
=====================================
Write number: 388
Temperature: 0.922222
Total energy: -1095.021218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.021218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.766988 (E_RNA)
where:
Base-Base interactions energy: -794.065
where: short stacking energy: -299.150
Base-Backbone interact. energy: -1.519
local terms energy: -300.183615
where:
bonds (distance) C4'-P energy: -59.572
bonds (distance) P-C4' energy: -55.947
flat angles C4'-P-C4' energy: -64.152
flat angles P-C4'-P energy: -38.701
tors. eta vs tors. theta energy: -81.810
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: 4, replica: 6
=====================================
Write number: 388
Temperature: 0.983333
Total energy: -1055.583460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.583460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.039397 (E_RNA)
where:
Base-Base interactions energy: -749.895
where: short stacking energy: -290.168
Base-Backbone interact. energy: 1.866
local terms energy: -308.010701
where:
bonds (distance) C4'-P energy: -55.462
bonds (distance) P-C4' energy: -65.243
flat angles C4'-P-C4' energy: -68.134
flat angles P-C4'-P energy: -40.548
tors. eta vs tors. theta energy: -78.624
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: 2
=====================================
Write number: 388
Temperature: 1.044444
Total energy: -1013.207978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.207978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.431700 (E_RNA)
where:
Base-Base interactions energy: -730.557
where: short stacking energy: -277.447
Base-Backbone interact. energy: 0.318
local terms energy: -284.193255
where:
bonds (distance) C4'-P energy: -60.503
bonds (distance) P-C4' energy: -54.548
flat angles C4'-P-C4' energy: -55.953
flat angles P-C4'-P energy: -36.227
tors. eta vs tors. theta energy: -76.963
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 388
Temperature: 1.105556
Total energy: -996.472192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.472192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.686436 (E_RNA)
where:
Base-Base interactions energy: -715.053
where: short stacking energy: -277.877
Base-Backbone interact. energy: -2.461
local terms energy: -281.172870
where:
bonds (distance) C4'-P energy: -46.881
bonds (distance) P-C4' energy: -54.612
flat angles C4'-P-C4' energy: -62.282
flat angles P-C4'-P energy: -41.178
tors. eta vs tors. theta energy: -76.220
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 388
Temperature: 1.166667
Total energy: -965.982925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.982925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.052458 (E_RNA)
where:
Base-Base interactions energy: -701.763
where: short stacking energy: -263.697
Base-Backbone interact. energy: 6.353
local terms energy: -273.642642
where:
bonds (distance) C4'-P energy: -49.124
bonds (distance) P-C4' energy: -54.800
flat angles C4'-P-C4' energy: -61.984
flat angles P-C4'-P energy: -42.564
tors. eta vs tors. theta energy: -65.170
Dist. restrs. and SS energy: 3.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 388
Temperature: 1.227778
Total energy: -928.462815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.462815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.386091 (E_RNA)
where:
Base-Base interactions energy: -689.494
where: short stacking energy: -261.378
Base-Backbone interact. energy: -1.599
local terms energy: -241.293103
where:
bonds (distance) C4'-P energy: -53.271
bonds (distance) P-C4' energy: -39.563
flat angles C4'-P-C4' energy: -47.793
flat angles P-C4'-P energy: -35.129
tors. eta vs tors. theta energy: -65.537
Dist. restrs. and SS energy: 3.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 388
Temperature: 1.288889
Total energy: -868.100993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.100993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.879182 (E_RNA)
where:
Base-Base interactions energy: -638.981
where: short stacking energy: -235.469
Base-Backbone interact. energy: 1.907
local terms energy: -232.805600
where:
bonds (distance) C4'-P energy: -39.629
bonds (distance) P-C4' energy: -46.955
flat angles C4'-P-C4' energy: -63.065
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -59.969
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: 10, replica: 1
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -850.581426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.581426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.245938 (E_RNA)
where:
Base-Base interactions energy: -614.970
where: short stacking energy: -228.603
Base-Backbone interact. energy: -0.633
local terms energy: -237.642747
where:
bonds (distance) C4'-P energy: -44.532
bonds (distance) P-C4' energy: -53.378
flat angles C4'-P-C4' energy: -52.738
flat angles P-C4'-P energy: -23.375
tors. eta vs tors. theta energy: -63.620
Dist. restrs. and SS energy: 2.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 389
Temperature: 0.800000
Total energy: -1165.127860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.127860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.837412 (E_RNA)
where:
Base-Base interactions energy: -845.353
where: short stacking energy: -319.092
Base-Backbone interact. energy: -1.782
local terms energy: -318.702410
where:
bonds (distance) C4'-P energy: -60.971
bonds (distance) P-C4' energy: -59.540
flat angles C4'-P-C4' energy: -68.659
flat angles P-C4'-P energy: -36.941
tors. eta vs tors. theta energy: -92.591
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: 4
=====================================
Write number: 389
Temperature: 0.861111
Total energy: -1139.240952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.240952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.112172 (E_RNA)
where:
Base-Base interactions energy: -802.105
where: short stacking energy: -316.720
Base-Backbone interact. energy: -0.448
local terms energy: -337.558833
where:
bonds (distance) C4'-P energy: -63.938
bonds (distance) P-C4' energy: -70.391
flat angles C4'-P-C4' energy: -71.072
flat angles P-C4'-P energy: -45.774
tors. eta vs tors. theta energy: -86.383
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: 9
=====================================
Write number: 389
Temperature: 0.922222
Total energy: -1094.996214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.996214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.510541 (E_RNA)
where:
Base-Base interactions energy: -788.190
where: short stacking energy: -302.382
Base-Backbone interact. energy: -2.308
local terms energy: -305.012280
where:
bonds (distance) C4'-P energy: -52.257
bonds (distance) P-C4' energy: -61.905
flat angles C4'-P-C4' energy: -61.302
flat angles P-C4'-P energy: -46.439
tors. eta vs tors. theta energy: -83.110
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 389
Temperature: 0.983333
Total energy: -1070.025481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.025481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.183053 (E_RNA)
where:
Base-Base interactions energy: -780.485
where: short stacking energy: -302.674
Base-Backbone interact. energy: 1.171
local terms energy: -292.869617
where:
bonds (distance) C4'-P energy: -48.491
bonds (distance) P-C4' energy: -59.717
flat angles C4'-P-C4' energy: -58.943
flat angles P-C4'-P energy: -41.442
tors. eta vs tors. theta energy: -84.276
Dist. restrs. and SS energy: 2.158 (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: 6
=====================================
Write number: 389
Temperature: 1.044444
Total energy: -1043.908090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.908090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.706183 (E_RNA)
where:
Base-Base interactions energy: -759.419
where: short stacking energy: -289.547
Base-Backbone interact. energy: -1.574
local terms energy: -283.713312
where:
bonds (distance) C4'-P energy: -53.082
bonds (distance) P-C4' energy: -56.547
flat angles C4'-P-C4' energy: -56.354
flat angles P-C4'-P energy: -37.358
tors. eta vs tors. theta energy: -80.373
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 389
Temperature: 1.105556
Total energy: -968.468349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.468349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.640878 (E_RNA)
where:
Base-Base interactions energy: -701.046
where: short stacking energy: -258.594
Base-Backbone interact. energy: -1.229
local terms energy: -272.365837
where:
bonds (distance) C4'-P energy: -48.356
bonds (distance) P-C4' energy: -53.371
flat angles C4'-P-C4' energy: -62.362
flat angles P-C4'-P energy: -37.197
tors. eta vs tors. theta energy: -71.079
Dist. restrs. and SS energy: 6.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 389
Temperature: 1.166667
Total energy: -971.671353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.671353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.611253 (E_RNA)
where:
Base-Base interactions energy: -702.683
where: short stacking energy: -262.174
Base-Backbone interact. energy: -1.986
local terms energy: -267.942383
where:
bonds (distance) C4'-P energy: -41.082
bonds (distance) P-C4' energy: -57.602
flat angles C4'-P-C4' energy: -60.993
flat angles P-C4'-P energy: -41.097
tors. eta vs tors. theta energy: -67.168
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 389
Temperature: 1.227778
Total energy: -918.254886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.254886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.609473 (E_RNA)
where:
Base-Base interactions energy: -680.837
where: short stacking energy: -249.468
Base-Backbone interact. energy: -1.845
local terms energy: -237.928211
where:
bonds (distance) C4'-P energy: -29.334
bonds (distance) P-C4' energy: -51.444
flat angles C4'-P-C4' energy: -56.363
flat angles P-C4'-P energy: -31.629
tors. eta vs tors. theta energy: -69.158
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 389
Temperature: 1.288889
Total energy: -884.122105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.122105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.551257 (E_RNA)
where:
Base-Base interactions energy: -628.460
where: short stacking energy: -238.338
Base-Backbone interact. energy: 2.649
local terms energy: -261.739802
where:
bonds (distance) C4'-P energy: -48.037
bonds (distance) P-C4' energy: -53.021
flat angles C4'-P-C4' energy: -54.364
flat angles P-C4'-P energy: -40.540
tors. eta vs tors. theta energy: -65.777
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: 10, replica: 1
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -855.348890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.348890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.258923 (E_RNA)
where:
Base-Base interactions energy: -605.842
where: short stacking energy: -237.532
Base-Backbone interact. energy: -0.517
local terms energy: -253.900095
where:
bonds (distance) C4'-P energy: -47.849
bonds (distance) P-C4' energy: -49.693
flat angles C4'-P-C4' energy: -57.745
flat angles P-C4'-P energy: -30.028
tors. eta vs tors. theta energy: -68.584
Dist. restrs. and SS energy: 4.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 390
Temperature: 0.800000
Total energy: -1160.911374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.911374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.751741 (E_RNA)
where:
Base-Base interactions energy: -832.766
where: short stacking energy: -318.843
Base-Backbone interact. energy: -1.124
local terms energy: -327.862325
where:
bonds (distance) C4'-P energy: -67.467
bonds (distance) P-C4' energy: -67.097
flat angles C4'-P-C4' energy: -70.386
flat angles P-C4'-P energy: -32.881
tors. eta vs tors. theta energy: -90.031
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 390
Temperature: 0.861111
Total energy: -1117.624011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.624011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.166380 (E_RNA)
where:
Base-Base interactions energy: -790.094
where: short stacking energy: -312.711
Base-Backbone interact. energy: 2.129
local terms energy: -330.201166
where:
bonds (distance) C4'-P energy: -66.355
bonds (distance) P-C4' energy: -62.494
flat angles C4'-P-C4' energy: -70.923
flat angles P-C4'-P energy: -44.873
tors. eta vs tors. theta energy: -85.556
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: 9
=====================================
Write number: 390
Temperature: 0.922222
Total energy: -1093.597295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.597295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.380145 (E_RNA)
where:
Base-Base interactions energy: -784.695
where: short stacking energy: -300.209
Base-Backbone interact. energy: -0.848
local terms energy: -308.837828
where:
bonds (distance) C4'-P energy: -63.040
bonds (distance) P-C4' energy: -53.325
flat angles C4'-P-C4' energy: -66.034
flat angles P-C4'-P energy: -43.739
tors. eta vs tors. theta energy: -82.699
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 390
Temperature: 0.983333
Total energy: -1061.073572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.073572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.079369 (E_RNA)
where:
Base-Base interactions energy: -765.832
where: short stacking energy: -294.156
Base-Backbone interact. energy: 0.876
local terms energy: -297.123244
where:
bonds (distance) C4'-P energy: -54.091
bonds (distance) P-C4' energy: -60.209
flat angles C4'-P-C4' energy: -65.390
flat angles P-C4'-P energy: -36.750
tors. eta vs tors. theta energy: -80.683
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: 6
=====================================
Write number: 390
Temperature: 1.044444
Total energy: -1038.954350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.954350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.947433 (E_RNA)
where:
Base-Base interactions energy: -752.490
where: short stacking energy: -287.805
Base-Backbone interact. energy: -2.683
local terms energy: -284.774424
where:
bonds (distance) C4'-P energy: -52.922
bonds (distance) P-C4' energy: -52.570
flat angles C4'-P-C4' energy: -59.365
flat angles P-C4'-P energy: -38.753
tors. eta vs tors. theta energy: -81.165
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: 7
=====================================
Write number: 390
Temperature: 1.105556
Total energy: -953.380908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.380908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.418600 (E_RNA)
where:
Base-Base interactions energy: -688.752
where: short stacking energy: -260.599
Base-Backbone interact. energy: -2.477
local terms energy: -264.188720
where:
bonds (distance) C4'-P energy: -49.838
bonds (distance) P-C4' energy: -47.484
flat angles C4'-P-C4' energy: -52.659
flat angles P-C4'-P energy: -46.639
tors. eta vs tors. theta energy: -67.569
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 390
Temperature: 1.166667
Total energy: -1012.519994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.519994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.836187 (E_RNA)
where:
Base-Base interactions energy: -739.733
where: short stacking energy: -274.683
Base-Backbone interact. energy: -1.149
local terms energy: -272.953786
where:
bonds (distance) C4'-P energy: -53.212
bonds (distance) P-C4' energy: -47.422
flat angles C4'-P-C4' energy: -63.992
flat angles P-C4'-P energy: -40.244
tors. eta vs tors. theta energy: -68.084
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: 8, replica: 3
=====================================
Write number: 390
Temperature: 1.227778
Total energy: -895.414294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.414294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.899481 (E_RNA)
where:
Base-Base interactions energy: -652.460
where: short stacking energy: -255.099
Base-Backbone interact. energy: 1.285
local terms energy: -249.724257
where:
bonds (distance) C4'-P energy: -37.302
bonds (distance) P-C4' energy: -56.035
flat angles C4'-P-C4' energy: -47.448
flat angles P-C4'-P energy: -41.073
tors. eta vs tors. theta energy: -67.867
Dist. restrs. and SS energy: 5.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 390
Temperature: 1.288889
Total energy: -878.386803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.386803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.185586 (E_RNA)
where:
Base-Base interactions energy: -621.564
where: short stacking energy: -234.781
Base-Backbone interact. energy: -0.270
local terms energy: -263.352152
where:
bonds (distance) C4'-P energy: -49.091
bonds (distance) P-C4' energy: -47.967
flat angles C4'-P-C4' energy: -55.167
flat angles P-C4'-P energy: -43.538
tors. eta vs tors. theta energy: -67.588
Dist. restrs. and SS energy: 6.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -838.206030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.206030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.911074 (E_RNA)
where:
Base-Base interactions energy: -612.384
where: short stacking energy: -233.674
Base-Backbone interact. energy: 2.403
local terms energy: -232.930371
where:
bonds (distance) C4'-P energy: -43.820
bonds (distance) P-C4' energy: -48.658
flat angles C4'-P-C4' energy: -48.351
flat angles P-C4'-P energy: -35.585
tors. eta vs tors. theta energy: -56.516
Dist. restrs. and SS energy: 4.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 391
Temperature: 0.800000
Total energy: -1164.535860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.535860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.797654 (E_RNA)
where:
Base-Base interactions energy: -845.664
where: short stacking energy: -318.623
Base-Backbone interact. energy: -1.552
local terms energy: -317.581823
where:
bonds (distance) C4'-P energy: -64.375
bonds (distance) P-C4' energy: -60.612
flat angles C4'-P-C4' energy: -65.239
flat angles P-C4'-P energy: -38.876
tors. eta vs tors. theta energy: -88.480
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 391
Temperature: 0.861111
Total energy: -1128.810300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.810300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.671876 (E_RNA)
where:
Base-Base interactions energy: -805.547
where: short stacking energy: -317.178
Base-Backbone interact. energy: 0.203
local terms energy: -324.328182
where:
bonds (distance) C4'-P energy: -56.404
bonds (distance) P-C4' energy: -60.915
flat angles C4'-P-C4' energy: -73.350
flat angles P-C4'-P energy: -50.572
tors. eta vs tors. theta energy: -83.087
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: 9
=====================================
Write number: 391
Temperature: 0.922222
Total energy: -1089.139389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.139389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.585338 (E_RNA)
where:
Base-Base interactions energy: -780.281
where: short stacking energy: -297.827
Base-Backbone interact. energy: -2.991
local terms energy: -306.313304
where:
bonds (distance) C4'-P energy: -60.635
bonds (distance) P-C4' energy: -59.940
flat angles C4'-P-C4' energy: -66.353
flat angles P-C4'-P energy: -38.467
tors. eta vs tors. theta energy: -80.918
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 391
Temperature: 0.983333
Total energy: -1048.920130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.920130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.757296 (E_RNA)
where:
Base-Base interactions energy: -738.285
where: short stacking energy: -283.249
Base-Backbone interact. energy: -0.987
local terms energy: -312.485131
where:
bonds (distance) C4'-P energy: -58.633
bonds (distance) P-C4' energy: -57.724
flat angles C4'-P-C4' energy: -68.851
flat angles P-C4'-P energy: -45.806
tors. eta vs tors. theta energy: -81.471
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: 5, replica: 2
=====================================
Write number: 391
Temperature: 1.044444
Total energy: -1036.205055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.205055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.419074 (E_RNA)
where:
Base-Base interactions energy: -748.553
where: short stacking energy: -288.364
Base-Backbone interact. energy: -2.619
local terms energy: -286.246477
where:
bonds (distance) C4'-P energy: -65.666
bonds (distance) P-C4' energy: -44.759
flat angles C4'-P-C4' energy: -57.666
flat angles P-C4'-P energy: -35.331
tors. eta vs tors. theta energy: -82.825
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: 6, replica: 10
=====================================
Write number: 391
Temperature: 1.105556
Total energy: -995.749211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.749211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.617082 (E_RNA)
where:
Base-Base interactions energy: -706.415
where: short stacking energy: -259.794
Base-Backbone interact. energy: -0.680
local terms energy: -289.522195
where:
bonds (distance) C4'-P energy: -52.204
bonds (distance) P-C4' energy: -58.147
flat angles C4'-P-C4' energy: -65.038
flat angles P-C4'-P energy: -44.655
tors. eta vs tors. theta energy: -69.478
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: 7, replica: 7
=====================================
Write number: 391
Temperature: 1.166667
Total energy: -941.033455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.033455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.366040 (E_RNA)
where:
Base-Base interactions energy: -700.118
where: short stacking energy: -265.030
Base-Backbone interact. energy: 4.890
local terms energy: -247.137796
where:
bonds (distance) C4'-P energy: -50.133
bonds (distance) P-C4' energy: -41.186
flat angles C4'-P-C4' energy: -58.169
flat angles P-C4'-P energy: -31.899
tors. eta vs tors. theta energy: -65.750
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 391
Temperature: 1.227778
Total energy: -930.442717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.442717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.010794 (E_RNA)
where:
Base-Base interactions energy: -668.612
where: short stacking energy: -256.753
Base-Backbone interact. energy: -0.143
local terms energy: -263.256058
where:
bonds (distance) C4'-P energy: -48.446
bonds (distance) P-C4' energy: -48.938
flat angles C4'-P-C4' energy: -59.033
flat angles P-C4'-P energy: -36.105
tors. eta vs tors. theta energy: -70.733
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 391
Temperature: 1.288889
Total energy: -850.242030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.242030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.258372 (E_RNA)
where:
Base-Base interactions energy: -625.553
where: short stacking energy: -241.295
Base-Backbone interact. energy: 1.137
local terms energy: -229.842478
where:
bonds (distance) C4'-P energy: -36.638
bonds (distance) P-C4' energy: -51.407
flat angles C4'-P-C4' energy: -46.124
flat angles P-C4'-P energy: -32.185
tors. eta vs tors. theta energy: -63.488
Dist. restrs. and SS energy: 4.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -845.171214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.171214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.469191 (E_RNA)
where:
Base-Base interactions energy: -622.094
where: short stacking energy: -228.778
Base-Backbone interact. energy: 0.273
local terms energy: -228.648814
where:
bonds (distance) C4'-P energy: -44.085
bonds (distance) P-C4' energy: -40.850
flat angles C4'-P-C4' energy: -49.237
flat angles P-C4'-P energy: -39.489
tors. eta vs tors. theta energy: -54.988
Dist. restrs. and SS energy: 5.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 392
Temperature: 0.800000
Total energy: -1164.586191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.586191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.033260 (E_RNA)
where:
Base-Base interactions energy: -847.796
where: short stacking energy: -327.803
Base-Backbone interact. energy: -1.839
local terms energy: -315.398602
where:
bonds (distance) C4'-P energy: -58.881
bonds (distance) P-C4' energy: -59.099
flat angles C4'-P-C4' energy: -65.264
flat angles P-C4'-P energy: -47.552
tors. eta vs tors. theta energy: -84.604
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 392
Temperature: 0.861111
Total energy: -1108.585128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.585128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.965156 (E_RNA)
where:
Base-Base interactions energy: -788.117
where: short stacking energy: -302.849
Base-Backbone interact. energy: -1.175
local terms energy: -319.673581
where:
bonds (distance) C4'-P energy: -52.541
bonds (distance) P-C4' energy: -64.851
flat angles C4'-P-C4' energy: -72.549
flat angles P-C4'-P energy: -46.087
tors. eta vs tors. theta energy: -83.647
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 392
Temperature: 0.922222
Total energy: -1087.769988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.769988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.362021 (E_RNA)
where:
Base-Base interactions energy: -791.788
where: short stacking energy: -300.958
Base-Backbone interact. energy: -2.541
local terms energy: -294.032740
where:
bonds (distance) C4'-P energy: -52.680
bonds (distance) P-C4' energy: -59.551
flat angles C4'-P-C4' energy: -56.955
flat angles P-C4'-P energy: -49.098
tors. eta vs tors. theta energy: -75.748
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: 4, replica: 6
=====================================
Write number: 392
Temperature: 0.983333
Total energy: -1061.464829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.464829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.250330 (E_RNA)
where:
Base-Base interactions energy: -766.876
where: short stacking energy: -293.424
Base-Backbone interact. energy: 1.728
local terms energy: -297.102235
where:
bonds (distance) C4'-P energy: -48.651
bonds (distance) P-C4' energy: -65.821
flat angles C4'-P-C4' energy: -65.498
flat angles P-C4'-P energy: -36.564
tors. eta vs tors. theta energy: -80.569
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 392
Temperature: 1.044444
Total energy: -1034.458755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.458755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.251818 (E_RNA)
where:
Base-Base interactions energy: -741.151
where: short stacking energy: -294.622
Base-Backbone interact. energy: -0.926
local terms energy: -293.175139
where:
bonds (distance) C4'-P energy: -59.744
bonds (distance) P-C4' energy: -46.681
flat angles C4'-P-C4' energy: -60.242
flat angles P-C4'-P energy: -48.418
tors. eta vs tors. theta energy: -78.091
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 392
Temperature: 1.105556
Total energy: -990.493200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.493200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.327579 (E_RNA)
where:
Base-Base interactions energy: -714.818
where: short stacking energy: -268.009
Base-Backbone interact. energy: -1.864
local terms energy: -276.645607
where:
bonds (distance) C4'-P energy: -43.861
bonds (distance) P-C4' energy: -58.328
flat angles C4'-P-C4' energy: -56.358
flat angles P-C4'-P energy: -41.800
tors. eta vs tors. theta energy: -76.299
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: 7, replica: 3
=====================================
Write number: 392
Temperature: 1.166667
Total energy: -953.973522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.973522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.007201 (E_RNA)
where:
Base-Base interactions energy: -680.814
where: short stacking energy: -267.714
Base-Backbone interact. energy: -0.400
local terms energy: -274.793174
where:
bonds (distance) C4'-P energy: -58.000
bonds (distance) P-C4' energy: -46.752
flat angles C4'-P-C4' energy: -61.643
flat angles P-C4'-P energy: -42.275
tors. eta vs tors. theta energy: -66.124
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 392
Temperature: 1.227778
Total energy: -905.113056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.113056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.916075 (E_RNA)
where:
Base-Base interactions energy: -642.356
where: short stacking energy: -240.126
Base-Backbone interact. energy: -2.273
local terms energy: -262.286242
where:
bonds (distance) C4'-P energy: -53.546
bonds (distance) P-C4' energy: -48.383
flat angles C4'-P-C4' energy: -61.065
flat angles P-C4'-P energy: -38.621
tors. eta vs tors. theta energy: -60.671
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: 392
Temperature: 1.288889
Total energy: -876.647815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.647815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.296169 (E_RNA)
where:
Base-Base interactions energy: -640.512
where: short stacking energy: -237.179
Base-Backbone interact. energy: 0.588
local terms energy: -241.372091
where:
bonds (distance) C4'-P energy: -47.608
bonds (distance) P-C4' energy: -34.125
flat angles C4'-P-C4' energy: -63.691
flat angles P-C4'-P energy: -31.957
tors. eta vs tors. theta energy: -63.990
Dist. restrs. and SS energy: 4.648 (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: 392
Temperature: 1.350000
Total energy: -846.485738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.485738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.600912 (E_RNA)
where:
Base-Base interactions energy: -619.423
where: short stacking energy: -232.475
Base-Backbone interact. energy: 4.572
local terms energy: -236.750304
where:
bonds (distance) C4'-P energy: -35.606
bonds (distance) P-C4' energy: -56.864
flat angles C4'-P-C4' energy: -50.918
flat angles P-C4'-P energy: -27.501
tors. eta vs tors. theta energy: -65.861
Dist. restrs. and SS energy: 5.115 (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: 5
=====================================
Write number: 393
Temperature: 0.800000
Total energy: -1163.165535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.165535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.631259 (E_RNA)
where:
Base-Base interactions energy: -837.689
where: short stacking energy: -331.888
Base-Backbone interact. energy: -0.445
local terms energy: -325.496829
where:
bonds (distance) C4'-P energy: -56.135
bonds (distance) P-C4' energy: -59.687
flat angles C4'-P-C4' energy: -71.278
flat angles P-C4'-P energy: -48.586
tors. eta vs tors. theta energy: -89.812
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: 393
Temperature: 0.861111
Total energy: -1128.768000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.768000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.461072 (E_RNA)
where:
Base-Base interactions energy: -797.675
where: short stacking energy: -313.086
Base-Backbone interact. energy: 0.240
local terms energy: -332.026261
where:
bonds (distance) C4'-P energy: -65.388
bonds (distance) P-C4' energy: -63.204
flat angles C4'-P-C4' energy: -75.178
flat angles P-C4'-P energy: -46.953
tors. eta vs tors. theta energy: -81.303
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 393
Temperature: 0.922222
Total energy: -1110.334306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.334306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.753065 (E_RNA)
where:
Base-Base interactions energy: -800.207
where: short stacking energy: -304.452
Base-Backbone interact. energy: -0.917
local terms energy: -309.628877
where:
bonds (distance) C4'-P energy: -61.818
bonds (distance) P-C4' energy: -61.240
flat angles C4'-P-C4' energy: -65.534
flat angles P-C4'-P energy: -37.774
tors. eta vs tors. theta energy: -83.262
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: 4, replica: 6
=====================================
Write number: 393
Temperature: 0.983333
Total energy: -1068.964131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.964131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.461606 (E_RNA)
where:
Base-Base interactions energy: -764.547
where: short stacking energy: -298.336
Base-Backbone interact. energy: 2.536
local terms energy: -307.451140
where:
bonds (distance) C4'-P energy: -61.980
bonds (distance) P-C4' energy: -58.908
flat angles C4'-P-C4' energy: -66.554
flat angles P-C4'-P energy: -35.338
tors. eta vs tors. theta energy: -84.672
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 393
Temperature: 1.044444
Total energy: -1024.404975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.404975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.081036 (E_RNA)
where:
Base-Base interactions energy: -743.381
where: short stacking energy: -285.534
Base-Backbone interact. energy: 1.494
local terms energy: -283.194264
where:
bonds (distance) C4'-P energy: -47.091
bonds (distance) P-C4' energy: -55.365
flat angles C4'-P-C4' energy: -60.883
flat angles P-C4'-P energy: -44.517
tors. eta vs tors. theta energy: -75.338
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: 6, replica: 3
=====================================
Write number: 393
Temperature: 1.105556
Total energy: -954.028440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.028440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.615595 (E_RNA)
where:
Base-Base interactions energy: -692.921
where: short stacking energy: -266.735
Base-Backbone interact. energy: -1.438
local terms energy: -262.256707
where:
bonds (distance) C4'-P energy: -43.402
bonds (distance) P-C4' energy: -54.584
flat angles C4'-P-C4' energy: -57.768
flat angles P-C4'-P energy: -42.300
tors. eta vs tors. theta energy: -64.202
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: 7, replica: 10
=====================================
Write number: 393
Temperature: 1.166667
Total energy: -974.456960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.456960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.783665 (E_RNA)
where:
Base-Base interactions energy: -717.818
where: short stacking energy: -262.773
Base-Backbone interact. energy: -0.769
local terms energy: -257.196797
where:
bonds (distance) C4'-P energy: -41.953
bonds (distance) P-C4' energy: -54.047
flat angles C4'-P-C4' energy: -60.093
flat angles P-C4'-P energy: -26.898
tors. eta vs tors. theta energy: -74.207
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 393
Temperature: 1.227778
Total energy: -912.845418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.845418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.894347 (E_RNA)
where:
Base-Base interactions energy: -649.042
where: short stacking energy: -251.716
Base-Backbone interact. energy: -1.510
local terms energy: -269.341761
where:
bonds (distance) C4'-P energy: -59.178
bonds (distance) P-C4' energy: -38.330
flat angles C4'-P-C4' energy: -63.588
flat angles P-C4'-P energy: -40.920
tors. eta vs tors. theta energy: -67.325
Dist. restrs. and SS energy: 7.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 393
Temperature: 1.288889
Total energy: -901.702916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.702916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.208190 (E_RNA)
where:
Base-Base interactions energy: -646.376
where: short stacking energy: -243.938
Base-Backbone interact. energy: 2.346
local terms energy: -260.178076
where:
bonds (distance) C4'-P energy: -49.024
bonds (distance) P-C4' energy: -51.029
flat angles C4'-P-C4' energy: -55.444
flat angles P-C4'-P energy: -33.775
tors. eta vs tors. theta energy: -70.905
Dist. restrs. and SS energy: 2.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -824.907805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.907805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.428808 (E_RNA)
where:
Base-Base interactions energy: -602.615
where: short stacking energy: -220.986
Base-Backbone interact. energy: -0.611
local terms energy: -232.202586
where:
bonds (distance) C4'-P energy: -42.160
bonds (distance) P-C4' energy: -43.339
flat angles C4'-P-C4' energy: -50.059
flat angles P-C4'-P energy: -36.074
tors. eta vs tors. theta energy: -60.572
Dist. restrs. and SS energy: 10.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 394
Temperature: 0.800000
Total energy: -1154.948634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.948634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.221330 (E_RNA)
where:
Base-Base interactions energy: -831.380
where: short stacking energy: -311.824
Base-Backbone interact. energy: -1.359
local terms energy: -322.483124
where:
bonds (distance) C4'-P energy: -58.787
bonds (distance) P-C4' energy: -60.733
flat angles C4'-P-C4' energy: -68.803
flat angles P-C4'-P energy: -44.404
tors. eta vs tors. theta energy: -89.756
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: 4
=====================================
Write number: 394
Temperature: 0.861111
Total energy: -1130.628674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.628674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.226315 (E_RNA)
where:
Base-Base interactions energy: -827.562
where: short stacking energy: -317.292
Base-Backbone interact. energy: -0.702
local terms energy: -302.962353
where:
bonds (distance) C4'-P energy: -52.463
bonds (distance) P-C4' energy: -57.863
flat angles C4'-P-C4' energy: -67.139
flat angles P-C4'-P energy: -40.718
tors. eta vs tors. theta energy: -84.780
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: 9
=====================================
Write number: 394
Temperature: 0.922222
Total energy: -1082.840409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.840409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.890147 (E_RNA)
where:
Base-Base interactions energy: -778.648
where: short stacking energy: -291.644
Base-Backbone interact. energy: 1.818
local terms energy: -307.060875
where:
bonds (distance) C4'-P energy: -58.380
bonds (distance) P-C4' energy: -62.295
flat angles C4'-P-C4' energy: -69.618
flat angles P-C4'-P energy: -38.705
tors. eta vs tors. theta energy: -78.062
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: 4, replica: 6
=====================================
Write number: 394
Temperature: 0.983333
Total energy: -1060.685978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.685978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.372137 (E_RNA)
where:
Base-Base interactions energy: -752.590
where: short stacking energy: -278.809
Base-Backbone interact. energy: -0.203
local terms energy: -308.579731
where:
bonds (distance) C4'-P energy: -58.089
bonds (distance) P-C4' energy: -68.791
flat angles C4'-P-C4' energy: -63.278
flat angles P-C4'-P energy: -42.053
tors. eta vs tors. theta energy: -76.369
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 394
Temperature: 1.044444
Total energy: -1034.019580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.019580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.676302 (E_RNA)
where:
Base-Base interactions energy: -753.536
where: short stacking energy: -286.032
Base-Backbone interact. energy: -0.672
local terms energy: -280.468295
where:
bonds (distance) C4'-P energy: -48.932
bonds (distance) P-C4' energy: -48.733
flat angles C4'-P-C4' energy: -65.649
flat angles P-C4'-P energy: -40.605
tors. eta vs tors. theta energy: -76.550
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 394
Temperature: 1.105556
Total energy: -967.005837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.005837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.771862 (E_RNA)
where:
Base-Base interactions energy: -701.799
where: short stacking energy: -266.642
Base-Backbone interact. energy: 0.291
local terms energy: -268.263729
where:
bonds (distance) C4'-P energy: -53.051
bonds (distance) P-C4' energy: -46.228
flat angles C4'-P-C4' energy: -58.812
flat angles P-C4'-P energy: -33.915
tors. eta vs tors. theta energy: -76.257
Dist. restrs. and SS energy: 2.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 394
Temperature: 1.166667
Total energy: -970.856384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.856384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.869439 (E_RNA)
where:
Base-Base interactions energy: -704.500
where: short stacking energy: -257.187
Base-Backbone interact. energy: -0.836
local terms energy: -266.533026
where:
bonds (distance) C4'-P energy: -56.800
bonds (distance) P-C4' energy: -45.826
flat angles C4'-P-C4' energy: -60.974
flat angles P-C4'-P energy: -30.434
tors. eta vs tors. theta energy: -72.499
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: 8, replica: 7
=====================================
Write number: 394
Temperature: 1.227778
Total energy: -908.410894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.410894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.107864 (E_RNA)
where:
Base-Base interactions energy: -654.066
where: short stacking energy: -249.483
Base-Backbone interact. energy: 0.987
local terms energy: -260.029214
where:
bonds (distance) C4'-P energy: -42.903
bonds (distance) P-C4' energy: -56.242
flat angles C4'-P-C4' energy: -55.420
flat angles P-C4'-P energy: -38.417
tors. eta vs tors. theta energy: -67.047
Dist. restrs. and SS energy: 4.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 394
Temperature: 1.288889
Total energy: -886.987870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.987870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.470907 (E_RNA)
where:
Base-Base interactions energy: -652.914
where: short stacking energy: -239.397
Base-Backbone interact. energy: 0.673
local terms energy: -236.230276
where:
bonds (distance) C4'-P energy: -37.046
bonds (distance) P-C4' energy: -48.553
flat angles C4'-P-C4' energy: -57.506
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -70.152
Dist. restrs. and SS energy: 1.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -839.552343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.552343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.016007 (E_RNA)
where:
Base-Base interactions energy: -601.816
where: short stacking energy: -234.957
Base-Backbone interact. energy: 2.409
local terms energy: -252.608720
where:
bonds (distance) C4'-P energy: -49.125
bonds (distance) P-C4' energy: -56.190
flat angles C4'-P-C4' energy: -54.622
flat angles P-C4'-P energy: -30.303
tors. eta vs tors. theta energy: -62.367
Dist. restrs. and SS energy: 12.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 395
Temperature: 0.800000
Total energy: -1154.750317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.750317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.401761 (E_RNA)
where:
Base-Base interactions energy: -838.793
where: short stacking energy: -312.770
Base-Backbone interact. energy: -0.544
local terms energy: -316.065325
where:
bonds (distance) C4'-P energy: -58.559
bonds (distance) P-C4' energy: -64.915
flat angles C4'-P-C4' energy: -67.613
flat angles P-C4'-P energy: -38.274
tors. eta vs tors. theta energy: -86.705
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: 2, replica: 4
=====================================
Write number: 395
Temperature: 0.861111
Total energy: -1113.400971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.400971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.885272 (E_RNA)
where:
Base-Base interactions energy: -798.657
where: short stacking energy: -312.094
Base-Backbone interact. energy: 0.458
local terms energy: -315.686165
where:
bonds (distance) C4'-P energy: -57.574
bonds (distance) P-C4' energy: -64.631
flat angles C4'-P-C4' energy: -65.988
flat angles P-C4'-P energy: -42.107
tors. eta vs tors. theta energy: -85.385
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 395
Temperature: 0.922222
Total energy: -1074.690356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.690356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.928642 (E_RNA)
where:
Base-Base interactions energy: -793.455
where: short stacking energy: -305.408
Base-Backbone interact. energy: 5.245
local terms energy: -286.718322
where:
bonds (distance) C4'-P energy: -59.280
bonds (distance) P-C4' energy: -50.872
flat angles C4'-P-C4' energy: -53.564
flat angles P-C4'-P energy: -38.033
tors. eta vs tors. theta energy: -84.969
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: 6
=====================================
Write number: 395
Temperature: 0.983333
Total energy: -1059.309692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.309692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.064921 (E_RNA)
where:
Base-Base interactions energy: -776.868
where: short stacking energy: -290.198
Base-Backbone interact. energy: -0.093
local terms energy: -283.103429
where:
bonds (distance) C4'-P energy: -47.175
bonds (distance) P-C4' energy: -59.488
flat angles C4'-P-C4' energy: -57.016
flat angles P-C4'-P energy: -42.290
tors. eta vs tors. theta energy: -77.134
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: 5, replica: 2
=====================================
Write number: 395
Temperature: 1.044444
Total energy: -1037.145898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.145898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.867043 (E_RNA)
where:
Base-Base interactions energy: -758.578
where: short stacking energy: -291.559
Base-Backbone interact. energy: -1.412
local terms energy: -277.877469
where:
bonds (distance) C4'-P energy: -52.162
bonds (distance) P-C4' energy: -51.026
flat angles C4'-P-C4' energy: -58.263
flat angles P-C4'-P energy: -37.267
tors. eta vs tors. theta energy: -79.159
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 395
Temperature: 1.105556
Total energy: -979.547867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.547867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.621592 (E_RNA)
where:
Base-Base interactions energy: -719.450
where: short stacking energy: -280.896
Base-Backbone interact. energy: 4.228
local terms energy: -267.400150
where:
bonds (distance) C4'-P energy: -44.531
bonds (distance) P-C4' energy: -53.210
flat angles C4'-P-C4' energy: -57.240
flat angles P-C4'-P energy: -36.035
tors. eta vs tors. theta energy: -76.384
Dist. restrs. and SS energy: 3.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 395
Temperature: 1.166667
Total energy: -957.370891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.370891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.363334 (E_RNA)
where:
Base-Base interactions energy: -700.508
where: short stacking energy: -264.330
Base-Backbone interact. energy: 2.159
local terms energy: -261.013794
where:
bonds (distance) C4'-P energy: -50.209
bonds (distance) P-C4' energy: -51.630
flat angles C4'-P-C4' energy: -55.457
flat angles P-C4'-P energy: -30.369
tors. eta vs tors. theta energy: -73.348
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 395
Temperature: 1.227778
Total energy: -884.660589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.660589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.988654 (E_RNA)
where:
Base-Base interactions energy: -644.523
where: short stacking energy: -244.631
Base-Backbone interact. energy: 1.478
local terms energy: -247.944080
where:
bonds (distance) C4'-P energy: -36.029
bonds (distance) P-C4' energy: -60.090
flat angles C4'-P-C4' energy: -52.099
flat angles P-C4'-P energy: -36.690
tors. eta vs tors. theta energy: -63.035
Dist. restrs. and SS energy: 6.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 395
Temperature: 1.288889
Total energy: -862.053665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.053665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.478867 (E_RNA)
where:
Base-Base interactions energy: -642.776
where: short stacking energy: -240.486
Base-Backbone interact. energy: 0.902
local terms energy: -227.604725
where:
bonds (distance) C4'-P energy: -38.857
bonds (distance) P-C4' energy: -38.440
flat angles C4'-P-C4' energy: -55.581
flat angles P-C4'-P energy: -31.359
tors. eta vs tors. theta energy: -63.368
Dist. restrs. and SS energy: 7.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -840.706590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.706590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.939671 (E_RNA)
where:
Base-Base interactions energy: -616.249
where: short stacking energy: -238.113
Base-Backbone interact. energy: 2.006
local terms energy: -230.696199
where:
bonds (distance) C4'-P energy: -44.953
bonds (distance) P-C4' energy: -37.917
flat angles C4'-P-C4' energy: -48.824
flat angles P-C4'-P energy: -33.761
tors. eta vs tors. theta energy: -65.241
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: 1, replica: 5
=====================================
Write number: 396
Temperature: 0.800000
Total energy: -1146.557368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.557368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.803310 (E_RNA)
where:
Base-Base interactions energy: -834.043
where: short stacking energy: -313.581
Base-Backbone interact. energy: -0.947
local terms energy: -311.812886
where:
bonds (distance) C4'-P energy: -69.662
bonds (distance) P-C4' energy: -55.874
flat angles C4'-P-C4' energy: -62.605
flat angles P-C4'-P energy: -38.008
tors. eta vs tors. theta energy: -85.664
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 396
Temperature: 0.861111
Total energy: -1130.261378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.261378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.658091 (E_RNA)
where:
Base-Base interactions energy: -807.086
where: short stacking energy: -317.149
Base-Backbone interact. energy: 1.746
local terms energy: -325.317714
where:
bonds (distance) C4'-P energy: -62.080
bonds (distance) P-C4' energy: -59.156
flat angles C4'-P-C4' energy: -71.211
flat angles P-C4'-P energy: -52.927
tors. eta vs tors. theta energy: -79.944
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: 3, replica: 9
=====================================
Write number: 396
Temperature: 0.922222
Total energy: -1111.254925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.254925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.676467 (E_RNA)
where:
Base-Base interactions energy: -805.197
where: short stacking energy: -304.973
Base-Backbone interact. energy: -1.488
local terms energy: -304.991253
where:
bonds (distance) C4'-P energy: -55.698
bonds (distance) P-C4' energy: -58.191
flat angles C4'-P-C4' energy: -73.670
flat angles P-C4'-P energy: -36.730
tors. eta vs tors. theta energy: -80.701
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 396
Temperature: 0.983333
Total energy: -1057.548309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.548309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.038393 (E_RNA)
where:
Base-Base interactions energy: -776.700
where: short stacking energy: -295.800
Base-Backbone interact. energy: -0.710
local terms energy: -280.627831
where:
bonds (distance) C4'-P energy: -50.900
bonds (distance) P-C4' energy: -57.719
flat angles C4'-P-C4' energy: -59.476
flat angles P-C4'-P energy: -33.015
tors. eta vs tors. theta energy: -79.518
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: 3
=====================================
Write number: 396
Temperature: 1.044444
Total energy: -1012.487241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.487241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.176473 (E_RNA)
where:
Base-Base interactions energy: -733.542
where: short stacking energy: -290.281
Base-Backbone interact. energy: -2.109
local terms energy: -277.525428
where:
bonds (distance) C4'-P energy: -47.245
bonds (distance) P-C4' energy: -51.910
flat angles C4'-P-C4' energy: -59.815
flat angles P-C4'-P energy: -39.145
tors. eta vs tors. theta energy: -79.411
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: 6, replica: 2
=====================================
Write number: 396
Temperature: 1.105556
Total energy: -997.703763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.703763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.241536 (E_RNA)
where:
Base-Base interactions energy: -734.423
where: short stacking energy: -276.205
Base-Backbone interact. energy: -0.443
local terms energy: -264.376014
where:
bonds (distance) C4'-P energy: -51.354
bonds (distance) P-C4' energy: -48.412
flat angles C4'-P-C4' energy: -57.643
flat angles P-C4'-P energy: -37.434
tors. eta vs tors. theta energy: -69.533
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: 10
=====================================
Write number: 396
Temperature: 1.166667
Total energy: -964.499061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.499061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.526259 (E_RNA)
where:
Base-Base interactions energy: -719.661
where: short stacking energy: -273.078
Base-Backbone interact. energy: -1.002
local terms energy: -251.863162
where:
bonds (distance) C4'-P energy: -35.116
bonds (distance) P-C4' energy: -55.446
flat angles C4'-P-C4' energy: -50.950
flat angles P-C4'-P energy: -38.355
tors. eta vs tors. theta energy: -71.997
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: 8, replica: 7
=====================================
Write number: 396
Temperature: 1.227778
Total energy: -919.682190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.682190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.049309 (E_RNA)
where:
Base-Base interactions energy: -662.406
where: short stacking energy: -256.959
Base-Backbone interact. energy: -1.408
local terms energy: -260.235109
where:
bonds (distance) C4'-P energy: -55.022
bonds (distance) P-C4' energy: -43.705
flat angles C4'-P-C4' energy: -52.589
flat angles P-C4'-P energy: -40.439
tors. eta vs tors. theta energy: -68.481
Dist. restrs. and SS energy: 4.367 (S_DIST_RNA)
chem. 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: 1.288889
Total energy: -849.375403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.375403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.097763 (E_RNA)
where:
Base-Base interactions energy: -614.358
where: short stacking energy: -244.139
Base-Backbone interact. energy: 2.542
local terms energy: -250.281817
where:
bonds (distance) C4'-P energy: -50.290
bonds (distance) P-C4' energy: -54.093
flat angles C4'-P-C4' energy: -53.596
flat angles P-C4'-P energy: -24.806
tors. eta vs tors. theta energy: -67.497
Dist. restrs. and SS energy: 12.722 (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: 8
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -830.306315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.306315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.030515 (E_RNA)
where:
Base-Base interactions energy: -611.174
where: short stacking energy: -242.661
Base-Backbone interact. energy: 2.504
local terms energy: -229.360645
where:
bonds (distance) C4'-P energy: -46.577
bonds (distance) P-C4' energy: -48.882
flat angles C4'-P-C4' energy: -48.235
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -64.786
Dist. restrs. and SS energy: 7.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 397
Temperature: 0.800000
Total energy: -1158.863638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.863638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.352951 (E_RNA)
where:
Base-Base interactions energy: -832.586
where: short stacking energy: -314.140
Base-Backbone interact. energy: -1.525
local terms energy: -325.242496
where:
bonds (distance) C4'-P energy: -61.434
bonds (distance) P-C4' energy: -66.905
flat angles C4'-P-C4' energy: -69.325
flat angles P-C4'-P energy: -39.431
tors. eta vs tors. theta energy: -88.147
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: 4
=====================================
Write number: 397
Temperature: 0.861111
Total energy: -1120.816331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.816331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.305029 (E_RNA)
where:
Base-Base interactions energy: -803.790
where: short stacking energy: -308.525
Base-Backbone interact. energy: 1.887
local terms energy: -319.401651
where:
bonds (distance) C4'-P energy: -56.548
bonds (distance) P-C4' energy: -58.597
flat angles C4'-P-C4' energy: -63.608
flat angles P-C4'-P energy: -52.387
tors. eta vs tors. theta energy: -88.262
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: 9
=====================================
Write number: 397
Temperature: 0.922222
Total energy: -1083.566580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.566580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.332366 (E_RNA)
where:
Base-Base interactions energy: -757.786
where: short stacking energy: -281.392
Base-Backbone interact. energy: -3.446
local terms energy: -323.100495
where:
bonds (distance) C4'-P energy: -58.431
bonds (distance) P-C4' energy: -62.547
flat angles C4'-P-C4' energy: -73.170
flat angles P-C4'-P energy: -50.240
tors. eta vs tors. theta energy: -78.712
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: 4, replica: 6
=====================================
Write number: 397
Temperature: 0.983333
Total energy: -1066.265499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.265499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.420916 (E_RNA)
where:
Base-Base interactions energy: -757.067
where: short stacking energy: -291.006
Base-Backbone interact. energy: 0.148
local terms energy: -310.502335
where:
bonds (distance) C4'-P energy: -54.461
bonds (distance) P-C4' energy: -61.828
flat angles C4'-P-C4' energy: -69.752
flat angles P-C4'-P energy: -45.287
tors. eta vs tors. theta energy: -79.175
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: 5, replica: 3
=====================================
Write number: 397
Temperature: 1.044444
Total energy: -1027.399251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.399251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.306510 (E_RNA)
where:
Base-Base interactions energy: -738.512
where: short stacking energy: -292.402
Base-Backbone interact. energy: -2.693
local terms energy: -290.101436
where:
bonds (distance) C4'-P energy: -60.865
bonds (distance) P-C4' energy: -49.233
flat angles C4'-P-C4' energy: -52.694
flat angles P-C4'-P energy: -49.812
tors. eta vs tors. theta energy: -77.497
Dist. restrs. and SS energy: 3.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 397
Temperature: 1.105556
Total energy: -994.704374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.704374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.071412 (E_RNA)
where:
Base-Base interactions energy: -720.684
where: short stacking energy: -261.370
Base-Backbone interact. energy: -0.500
local terms energy: -274.887425
where:
bonds (distance) C4'-P energy: -49.881
bonds (distance) P-C4' energy: -47.330
flat angles C4'-P-C4' energy: -63.808
flat angles P-C4'-P energy: -38.090
tors. eta vs tors. theta energy: -75.779
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 397
Temperature: 1.166667
Total energy: -972.453957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.453957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.541370 (E_RNA)
where:
Base-Base interactions energy: -684.618
where: short stacking energy: -255.952
Base-Backbone interact. energy: 1.108
local terms energy: -293.030940
where:
bonds (distance) C4'-P energy: -52.790
bonds (distance) P-C4' energy: -57.008
flat angles C4'-P-C4' energy: -66.299
flat angles P-C4'-P energy: -46.081
tors. eta vs tors. theta energy: -70.853
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: 8, replica: 1
=====================================
Write number: 397
Temperature: 1.227778
Total energy: -893.197646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.197646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.312255 (E_RNA)
where:
Base-Base interactions energy: -643.371
where: short stacking energy: -250.789
Base-Backbone interact. energy: 2.109
local terms energy: -262.050117
where:
bonds (distance) C4'-P energy: -56.552
bonds (distance) P-C4' energy: -43.743
flat angles C4'-P-C4' energy: -46.709
flat angles P-C4'-P energy: -38.981
tors. eta vs tors. theta energy: -76.066
Dist. restrs. and SS energy: 10.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 397
Temperature: 1.288889
Total energy: -893.678204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.678204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.898003 (E_RNA)
where:
Base-Base interactions energy: -632.341
where: short stacking energy: -238.924
Base-Backbone interact. energy: -0.692
local terms energy: -262.865085
where:
bonds (distance) C4'-P energy: -54.847
bonds (distance) P-C4' energy: -40.931
flat angles C4'-P-C4' energy: -57.326
flat angles P-C4'-P energy: -45.828
tors. eta vs tors. theta energy: -63.933
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: 10, replica: 8
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -814.962437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.962437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.555185 (E_RNA)
where:
Base-Base interactions energy: -588.412
where: short stacking energy: -221.621
Base-Backbone interact. energy: 2.637
local terms energy: -235.780486
where:
bonds (distance) C4'-P energy: -53.669
bonds (distance) P-C4' energy: -47.069
flat angles C4'-P-C4' energy: -48.476
flat angles P-C4'-P energy: -34.333
tors. eta vs tors. theta energy: -52.233
Dist. restrs. and SS energy: 6.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 398
Temperature: 0.800000
Total energy: -1155.837179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.837179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.344545 (E_RNA)
where:
Base-Base interactions energy: -838.987
where: short stacking energy: -322.721
Base-Backbone interact. energy: -0.261
local terms energy: -317.096315
where:
bonds (distance) C4'-P energy: -59.472
bonds (distance) P-C4' energy: -60.726
flat angles C4'-P-C4' energy: -61.654
flat angles P-C4'-P energy: -43.707
tors. eta vs tors. theta energy: -91.537
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 398
Temperature: 0.861111
Total energy: -1114.747870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.747870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.709782 (E_RNA)
where:
Base-Base interactions energy: -807.483
where: short stacking energy: -299.306
Base-Backbone interact. energy: -2.660
local terms energy: -305.567423
where:
bonds (distance) C4'-P energy: -60.858
bonds (distance) P-C4' energy: -55.019
flat angles C4'-P-C4' energy: -67.841
flat angles P-C4'-P energy: -45.137
tors. eta vs tors. theta energy: -76.713
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 398
Temperature: 0.922222
Total energy: -1079.827875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.827875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.594778 (E_RNA)
where:
Base-Base interactions energy: -793.217
where: short stacking energy: -294.543
Base-Backbone interact. energy: -0.100
local terms energy: -287.277733
where:
bonds (distance) C4'-P energy: -55.706
bonds (distance) P-C4' energy: -56.448
flat angles C4'-P-C4' energy: -62.189
flat angles P-C4'-P energy: -35.060
tors. eta vs tors. theta energy: -77.875
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: 4, replica: 6
=====================================
Write number: 398
Temperature: 0.983333
Total energy: -1065.958227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.958227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.367279 (E_RNA)
where:
Base-Base interactions energy: -771.561
where: short stacking energy: -295.904
Base-Backbone interact. energy: 1.176
local terms energy: -295.982250
where:
bonds (distance) C4'-P energy: -49.331
bonds (distance) P-C4' energy: -52.524
flat angles C4'-P-C4' energy: -66.417
flat angles P-C4'-P energy: -45.557
tors. eta vs tors. theta energy: -82.153
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 398
Temperature: 1.044444
Total energy: -1044.836768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.836768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.121386 (E_RNA)
where:
Base-Base interactions energy: -751.211
where: short stacking energy: -290.362
Base-Backbone interact. energy: 0.222
local terms energy: -295.132393
where:
bonds (distance) C4'-P energy: -58.522
bonds (distance) P-C4' energy: -65.722
flat angles C4'-P-C4' energy: -53.939
flat angles P-C4'-P energy: -44.712
tors. eta vs tors. theta energy: -72.237
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 398
Temperature: 1.105556
Total energy: -996.979528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.979528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.502091 (E_RNA)
where:
Base-Base interactions energy: -731.725
where: short stacking energy: -277.110
Base-Backbone interact. energy: -0.230
local terms energy: -272.547384
where:
bonds (distance) C4'-P energy: -46.123
bonds (distance) P-C4' energy: -49.082
flat angles C4'-P-C4' energy: -56.737
flat angles P-C4'-P energy: -47.230
tors. eta vs tors. theta energy: -73.375
Dist. restrs. and SS energy: 7.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 398
Temperature: 1.166667
Total energy: -984.145920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.145920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.494242 (E_RNA)
where:
Base-Base interactions energy: -701.697
where: short stacking energy: -265.033
Base-Backbone interact. energy: -0.470
local terms energy: -284.326855
where:
bonds (distance) C4'-P energy: -53.622
bonds (distance) P-C4' energy: -45.241
flat angles C4'-P-C4' energy: -61.461
flat angles P-C4'-P energy: -44.135
tors. eta vs tors. theta energy: -79.867
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 398
Temperature: 1.227778
Total energy: -890.987287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.987287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.729337 (E_RNA)
where:
Base-Base interactions energy: -664.923
where: short stacking energy: -261.938
Base-Backbone interact. energy: -2.010
local terms energy: -229.795606
where:
bonds (distance) C4'-P energy: -30.939
bonds (distance) P-C4' energy: -51.233
flat angles C4'-P-C4' energy: -54.408
flat angles P-C4'-P energy: -33.644
tors. eta vs tors. theta energy: -59.572
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: 9, replica: 7
=====================================
Write number: 398
Temperature: 1.288889
Total energy: -906.787897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.787897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.233637 (E_RNA)
where:
Base-Base interactions energy: -659.850
where: short stacking energy: -245.854
Base-Backbone interact. energy: -1.861
local terms energy: -251.522561
where:
bonds (distance) C4'-P energy: -55.234
bonds (distance) P-C4' energy: -45.924
flat angles C4'-P-C4' energy: -54.106
flat angles P-C4'-P energy: -29.918
tors. eta vs tors. theta energy: -66.341
Dist. restrs. and SS energy: 6.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -842.044339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.044339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.387520 (E_RNA)
where:
Base-Base interactions energy: -617.796
where: short stacking energy: -238.425
Base-Backbone interact. energy: 1.225
local terms energy: -232.816825
where:
bonds (distance) C4'-P energy: -37.129
bonds (distance) P-C4' energy: -51.300
flat angles C4'-P-C4' energy: -53.221
flat angles P-C4'-P energy: -34.088
tors. eta vs tors. theta energy: -57.079
Dist. restrs. and SS energy: 7.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 399
Temperature: 0.800000
Total energy: -1180.552836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.552836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.994439 (E_RNA)
where:
Base-Base interactions energy: -857.203
where: short stacking energy: -320.378
Base-Backbone interact. energy: -0.976
local terms energy: -322.815507
where:
bonds (distance) C4'-P energy: -65.068
bonds (distance) P-C4' energy: -57.532
flat angles C4'-P-C4' energy: -67.483
flat angles P-C4'-P energy: -46.358
tors. eta vs tors. theta energy: -86.375
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: 2, replica: 4
=====================================
Write number: 399
Temperature: 0.861111
Total energy: -1124.668993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.668993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.163376 (E_RNA)
where:
Base-Base interactions energy: -815.007
where: short stacking energy: -321.540
Base-Backbone interact. energy: -0.505
local terms energy: -309.651248
where:
bonds (distance) C4'-P energy: -60.714
bonds (distance) P-C4' energy: -61.608
flat angles C4'-P-C4' energy: -66.004
flat angles P-C4'-P energy: -36.587
tors. eta vs tors. theta energy: -84.738
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 399
Temperature: 0.922222
Total energy: -1118.101716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.101716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.673681 (E_RNA)
where:
Base-Base interactions energy: -795.578
where: short stacking energy: -302.762
Base-Backbone interact. energy: -1.143
local terms energy: -321.952452
where:
bonds (distance) C4'-P energy: -65.129
bonds (distance) P-C4' energy: -55.852
flat angles C4'-P-C4' energy: -70.608
flat angles P-C4'-P energy: -45.585
tors. eta vs tors. theta energy: -84.778
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 399
Temperature: 0.983333
Total energy: -1064.095212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.095212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.229154 (E_RNA)
where:
Base-Base interactions energy: -762.999
where: short stacking energy: -293.371
Base-Backbone interact. energy: -1.765
local terms energy: -300.464870
where:
bonds (distance) C4'-P energy: -51.930
bonds (distance) P-C4' energy: -55.004
flat angles C4'-P-C4' energy: -67.898
flat angles P-C4'-P energy: -39.709
tors. eta vs tors. theta energy: -85.923
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 399
Temperature: 1.044444
Total energy: -1005.533782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.533782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.148878 (E_RNA)
where:
Base-Base interactions energy: -712.034
where: short stacking energy: -269.874
Base-Backbone interact. energy: -2.977
local terms energy: -291.138090
where:
bonds (distance) C4'-P energy: -55.060
bonds (distance) P-C4' energy: -55.716
flat angles C4'-P-C4' energy: -59.942
flat angles P-C4'-P energy: -44.379
tors. eta vs tors. theta energy: -76.040
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 399
Temperature: 1.105556
Total energy: -1008.542000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.542000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.106294 (E_RNA)
where:
Base-Base interactions energy: -743.368
where: short stacking energy: -286.879
Base-Backbone interact. energy: -2.215
local terms energy: -263.522941
where:
bonds (distance) C4'-P energy: -47.438
bonds (distance) P-C4' energy: -54.186
flat angles C4'-P-C4' energy: -47.472
flat angles P-C4'-P energy: -37.117
tors. eta vs tors. theta energy: -77.310
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: 7, replica: 10
=====================================
Write number: 399
Temperature: 1.166667
Total energy: -960.188057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.188057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.405807 (E_RNA)
where:
Base-Base interactions energy: -690.220
where: short stacking energy: -258.278
Base-Backbone interact. energy: -2.411
local terms energy: -268.774444
where:
bonds (distance) C4'-P energy: -56.135
bonds (distance) P-C4' energy: -52.681
flat angles C4'-P-C4' energy: -58.675
flat angles P-C4'-P energy: -29.012
tors. eta vs tors. theta energy: -72.271
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: 8, replica: 1
=====================================
Write number: 399
Temperature: 1.227778
Total energy: -911.166753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.166753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.062819 (E_RNA)
where:
Base-Base interactions energy: -659.882
where: short stacking energy: -243.319
Base-Backbone interact. energy: -1.228
local terms energy: -251.953009
where:
bonds (distance) C4'-P energy: -52.373
bonds (distance) P-C4' energy: -42.190
flat angles C4'-P-C4' energy: -57.343
flat angles P-C4'-P energy: -31.696
tors. eta vs tors. theta energy: -68.351
Dist. restrs. and SS energy: 1.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 399
Temperature: 1.288889
Total energy: -882.915898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.915898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.121699 (E_RNA)
where:
Base-Base interactions energy: -629.857
where: short stacking energy: -235.664
Base-Backbone interact. energy: -1.399
local terms energy: -255.865807
where:
bonds (distance) C4'-P energy: -50.853
bonds (distance) P-C4' energy: -49.300
flat angles C4'-P-C4' energy: -54.973
flat angles P-C4'-P energy: -36.453
tors. eta vs tors. theta energy: -64.287
Dist. restrs. and SS energy: 4.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -822.247658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.247658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.857006 (E_RNA)
where:
Base-Base interactions energy: -597.343
where: short stacking energy: -228.041
Base-Backbone interact. energy: -0.027
local terms energy: -231.487400
where:
bonds (distance) C4'-P energy: -35.490
bonds (distance) P-C4' energy: -55.073
flat angles C4'-P-C4' energy: -52.839
flat angles P-C4'-P energy: -29.585
tors. eta vs tors. theta energy: -58.501
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: 5
=====================================
Write number: 400
Temperature: 0.800000
Total energy: -1164.992709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.992709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.382604 (E_RNA)
where:
Base-Base interactions energy: -834.080
where: short stacking energy: -320.912
Base-Backbone interact. energy: 0.663
local terms energy: -331.965975
where:
bonds (distance) C4'-P energy: -63.392
bonds (distance) P-C4' energy: -63.111
flat angles C4'-P-C4' energy: -70.329
flat angles P-C4'-P energy: -42.092
tors. eta vs tors. theta energy: -93.042
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: 4
=====================================
Write number: 400
Temperature: 0.861111
Total energy: -1117.149210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.149210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.479057 (E_RNA)
where:
Base-Base interactions energy: -791.760
where: short stacking energy: -302.908
Base-Backbone interact. energy: -0.972
local terms energy: -324.746933
where:
bonds (distance) C4'-P energy: -63.306
bonds (distance) P-C4' energy: -63.952
flat angles C4'-P-C4' energy: -70.678
flat angles P-C4'-P energy: -42.290
tors. eta vs tors. theta energy: -84.521
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 400
Temperature: 0.922222
Total energy: -1093.703234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.703234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.310638 (E_RNA)
where:
Base-Base interactions energy: -793.636
where: short stacking energy: -309.502
Base-Backbone interact. energy: -1.189
local terms energy: -299.485475
where:
bonds (distance) C4'-P energy: -52.833
bonds (distance) P-C4' energy: -55.589
flat angles C4'-P-C4' energy: -65.187
flat angles P-C4'-P energy: -43.951
tors. eta vs tors. theta energy: -81.925
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 400
Temperature: 0.983333
Total energy: -1084.324794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.324794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.212048 (E_RNA)
where:
Base-Base interactions energy: -796.609
where: short stacking energy: -295.168
Base-Backbone interact. energy: 3.622
local terms energy: -292.225097
where:
bonds (distance) C4'-P energy: -47.921
bonds (distance) P-C4' energy: -52.636
flat angles C4'-P-C4' energy: -70.705
flat angles P-C4'-P energy: -38.272
tors. eta vs tors. theta energy: -82.691
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: 2
=====================================
Write number: 400
Temperature: 1.044444
Total energy: -1022.996329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.996329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.962440 (E_RNA)
where:
Base-Base interactions energy: -731.585
where: short stacking energy: -273.543
Base-Backbone interact. energy: -0.261
local terms energy: -292.116493
where:
bonds (distance) C4'-P energy: -51.970
bonds (distance) P-C4' energy: -59.538
flat angles C4'-P-C4' energy: -62.571
flat angles P-C4'-P energy: -45.724
tors. eta vs tors. theta energy: -72.314
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 400
Temperature: 1.105556
Total energy: -1019.739180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.739180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.924683 (E_RNA)
where:
Base-Base interactions energy: -739.751
where: short stacking energy: -293.015
Base-Backbone interact. energy: -0.018
local terms energy: -283.155303
where:
bonds (distance) C4'-P energy: -47.972
bonds (distance) P-C4' energy: -64.139
flat angles C4'-P-C4' energy: -55.632
flat angles P-C4'-P energy: -32.254
tors. eta vs tors. theta energy: -83.159
Dist. restrs. and SS energy: 3.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 400
Temperature: 1.166667
Total energy: -938.609676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.609676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.947509 (E_RNA)
where:
Base-Base interactions energy: -693.653
where: short stacking energy: -266.108
Base-Backbone interact. energy: 2.750
local terms energy: -251.044613
where:
bonds (distance) C4'-P energy: -34.862
bonds (distance) P-C4' energy: -48.886
flat angles C4'-P-C4' energy: -58.287
flat angles P-C4'-P energy: -31.754
tors. eta vs tors. theta energy: -77.255
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: 8, replica: 10
=====================================
Write number: 400
Temperature: 1.227778
Total energy: -952.539497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.539497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.550234 (E_RNA)
where:
Base-Base interactions energy: -684.870
where: short stacking energy: -263.343
Base-Backbone interact. energy: -1.317
local terms energy: -268.363044
where:
bonds (distance) C4'-P energy: -50.356
bonds (distance) P-C4' energy: -53.297
flat angles C4'-P-C4' energy: -59.974
flat angles P-C4'-P energy: -32.102
tors. eta vs tors. theta energy: -72.633
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: 9, replica: 7
=====================================
Write number: 400
Temperature: 1.288889
Total energy: -898.722960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.722960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.883318 (E_RNA)
where:
Base-Base interactions energy: -672.582
where: short stacking energy: -260.926
Base-Backbone interact. energy: -2.126
local terms energy: -226.175567
where:
bonds (distance) C4'-P energy: -44.739
bonds (distance) P-C4' energy: -38.931
flat angles C4'-P-C4' energy: -43.854
flat angles P-C4'-P energy: -33.618
tors. eta vs tors. theta energy: -65.034
Dist. restrs. and SS energy: 2.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -804.735363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.735363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.589854 (E_RNA)
where:
Base-Base interactions energy: -590.326
where: short stacking energy: -238.148
Base-Backbone interact. energy: -0.059
local terms energy: -226.204581
where:
bonds (distance) C4'-P energy: -46.840
bonds (distance) P-C4' energy: -40.563
flat angles C4'-P-C4' energy: -52.497
flat angles P-C4'-P energy: -29.354
tors. eta vs tors. theta energy: -56.951
Dist. restrs. and SS energy: 11.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 401
Temperature: 0.800000
Total energy: -1153.449130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.449130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.699158 (E_RNA)
where:
Base-Base interactions energy: -837.250
where: short stacking energy: -320.514
Base-Backbone interact. energy: -0.454
local terms energy: -315.994510
where:
bonds (distance) C4'-P energy: -65.670
bonds (distance) P-C4' energy: -55.331
flat angles C4'-P-C4' energy: -65.908
flat angles P-C4'-P energy: -41.751
tors. eta vs tors. theta energy: -87.333
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 401
Temperature: 0.861111
Total energy: -1121.876338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.876338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.085700 (E_RNA)
where:
Base-Base interactions energy: -809.864
where: short stacking energy: -305.431
Base-Backbone interact. energy: 0.088
local terms energy: -312.309097
where:
bonds (distance) C4'-P energy: -59.370
bonds (distance) P-C4' energy: -61.195
flat angles C4'-P-C4' energy: -69.291
flat angles P-C4'-P energy: -44.518
tors. eta vs tors. theta energy: -77.935
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: 3, replica: 6
=====================================
Write number: 401
Temperature: 0.922222
Total energy: -1080.457002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.457002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.944312 (E_RNA)
where:
Base-Base interactions energy: -771.851
where: short stacking energy: -299.138
Base-Backbone interact. energy: -1.665
local terms energy: -307.428470
where:
bonds (distance) C4'-P energy: -52.949
bonds (distance) P-C4' energy: -61.059
flat angles C4'-P-C4' energy: -60.752
flat angles P-C4'-P energy: -49.593
tors. eta vs tors. theta energy: -83.076
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 401
Temperature: 0.983333
Total energy: -1066.317011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.317011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.034413 (E_RNA)
where:
Base-Base interactions energy: -764.845
where: short stacking energy: -291.505
Base-Backbone interact. energy: -1.109
local terms energy: -301.080028
where:
bonds (distance) C4'-P energy: -56.177
bonds (distance) P-C4' energy: -56.206
flat angles C4'-P-C4' energy: -63.583
flat angles P-C4'-P energy: -41.510
tors. eta vs tors. theta energy: -83.603
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: 2
=====================================
Write number: 401
Temperature: 1.044444
Total energy: -1004.402192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.402192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.710817 (E_RNA)
where:
Base-Base interactions energy: -718.766
where: short stacking energy: -288.739
Base-Backbone interact. energy: 0.505
local terms energy: -287.450090
where:
bonds (distance) C4'-P energy: -50.482
bonds (distance) P-C4' energy: -54.589
flat angles C4'-P-C4' energy: -65.671
flat angles P-C4'-P energy: -41.338
tors. eta vs tors. theta energy: -75.371
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: 6, replica: 3
=====================================
Write number: 401
Temperature: 1.105556
Total energy: -1012.684400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.684400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.412324 (E_RNA)
where:
Base-Base interactions energy: -731.993
where: short stacking energy: -283.974
Base-Backbone interact. energy: 1.210
local terms energy: -286.629367
where:
bonds (distance) C4'-P energy: -48.215
bonds (distance) P-C4' energy: -58.408
flat angles C4'-P-C4' energy: -56.848
flat angles P-C4'-P energy: -41.437
tors. eta vs tors. theta energy: -81.722
Dist. restrs. and SS energy: 4.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 401
Temperature: 1.166667
Total energy: -920.689075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.689075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.689142 (E_RNA)
where:
Base-Base interactions energy: -663.630
where: short stacking energy: -257.803
Base-Backbone interact. energy: -0.980
local terms energy: -258.079424
where:
bonds (distance) C4'-P energy: -48.094
bonds (distance) P-C4' energy: -52.082
flat angles C4'-P-C4' energy: -57.513
flat angles P-C4'-P energy: -34.120
tors. eta vs tors. theta energy: -66.270
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 401
Temperature: 1.227778
Total energy: -943.035103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.035103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.998079 (E_RNA)
where:
Base-Base interactions energy: -688.308
where: short stacking energy: -255.645
Base-Backbone interact. energy: -2.214
local terms energy: -253.476015
where:
bonds (distance) C4'-P energy: -46.643
bonds (distance) P-C4' energy: -49.881
flat angles C4'-P-C4' energy: -52.683
flat angles P-C4'-P energy: -32.210
tors. eta vs tors. theta energy: -72.057
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 401
Temperature: 1.288889
Total energy: -903.799900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.799900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.423431 (E_RNA)
where:
Base-Base interactions energy: -661.531
where: short stacking energy: -256.344
Base-Backbone interact. energy: 0.572
local terms energy: -253.463698
where:
bonds (distance) C4'-P energy: -53.557
bonds (distance) P-C4' energy: -38.012
flat angles C4'-P-C4' energy: -53.036
flat angles P-C4'-P energy: -37.146
tors. eta vs tors. theta energy: -71.714
Dist. restrs. and SS energy: 10.624 (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: 401
Temperature: 1.350000
Total energy: -814.990245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.990245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.698516 (E_RNA)
where:
Base-Base interactions energy: -585.912
where: short stacking energy: -225.357
Base-Backbone interact. energy: -0.182
local terms energy: -239.604552
where:
bonds (distance) C4'-P energy: -46.504
bonds (distance) P-C4' energy: -42.097
flat angles C4'-P-C4' energy: -56.172
flat angles P-C4'-P energy: -32.314
tors. eta vs tors. theta energy: -62.518
Dist. restrs. and SS energy: 10.708 (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: 5
=====================================
Write number: 402
Temperature: 0.800000
Total energy: -1150.873228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.873228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.111440 (E_RNA)
where:
Base-Base interactions energy: -834.040
where: short stacking energy: -321.957
Base-Backbone interact. energy: 0.107
local terms energy: -317.178189
where:
bonds (distance) C4'-P energy: -59.739
bonds (distance) P-C4' energy: -54.803
flat angles C4'-P-C4' energy: -71.909
flat angles P-C4'-P energy: -45.376
tors. eta vs tors. theta energy: -85.351
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: 4
=====================================
Write number: 402
Temperature: 0.861111
Total energy: -1108.155401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.155401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.864850 (E_RNA)
where:
Base-Base interactions energy: -817.743
where: short stacking energy: -316.516
Base-Backbone interact. energy: -1.924
local terms energy: -289.197895
where:
bonds (distance) C4'-P energy: -58.417
bonds (distance) P-C4' energy: -54.295
flat angles C4'-P-C4' energy: -60.829
flat angles P-C4'-P energy: -41.098
tors. eta vs tors. theta energy: -74.559
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: 6
=====================================
Write number: 402
Temperature: 0.922222
Total energy: -1090.858132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.858132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.316106 (E_RNA)
where:
Base-Base interactions energy: -790.114
where: short stacking energy: -306.228
Base-Backbone interact. energy: -1.409
local terms energy: -299.793051
where:
bonds (distance) C4'-P energy: -54.149
bonds (distance) P-C4' energy: -58.919
flat angles C4'-P-C4' energy: -63.670
flat angles P-C4'-P energy: -37.502
tors. eta vs tors. theta energy: -85.554
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: 9
=====================================
Write number: 402
Temperature: 0.983333
Total energy: -1082.606133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.606133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.472571 (E_RNA)
where:
Base-Base interactions energy: -779.596
where: short stacking energy: -289.965
Base-Backbone interact. energy: -0.222
local terms energy: -303.653967
where:
bonds (distance) C4'-P energy: -61.521
bonds (distance) P-C4' energy: -60.772
flat angles C4'-P-C4' energy: -61.876
flat angles P-C4'-P energy: -41.573
tors. eta vs tors. theta energy: -77.913
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 402
Temperature: 1.044444
Total energy: -987.821072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.821072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.603928 (E_RNA)
where:
Base-Base interactions energy: -725.722
where: short stacking energy: -275.861
Base-Backbone interact. energy: -0.255
local terms energy: -264.626450
where:
bonds (distance) C4'-P energy: -42.190
bonds (distance) P-C4' energy: -59.140
flat angles C4'-P-C4' energy: -62.881
flat angles P-C4'-P energy: -31.170
tors. eta vs tors. theta energy: -69.245
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: 6, replica: 3
=====================================
Write number: 402
Temperature: 1.105556
Total energy: -987.401721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.401721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.226014 (E_RNA)
where:
Base-Base interactions energy: -702.407
where: short stacking energy: -266.179
Base-Backbone interact. energy: 5.562
local terms energy: -293.381402
where:
bonds (distance) C4'-P energy: -56.435
bonds (distance) P-C4' energy: -56.474
flat angles C4'-P-C4' energy: -65.281
flat angles P-C4'-P energy: -37.533
tors. eta vs tors. theta energy: -77.658
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 402
Temperature: 1.166667
Total energy: -972.133267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.133267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.702598 (E_RNA)
where:
Base-Base interactions energy: -691.483
where: short stacking energy: -263.877
Base-Backbone interact. energy: 0.102
local terms energy: -282.321585
where:
bonds (distance) C4'-P energy: -56.185
bonds (distance) P-C4' energy: -53.690
flat angles C4'-P-C4' energy: -57.394
flat angles P-C4'-P energy: -36.336
tors. eta vs tors. theta energy: -78.716
Dist. restrs. and SS energy: 1.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 402
Temperature: 1.227778
Total energy: -895.601226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.601226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.362119 (E_RNA)
where:
Base-Base interactions energy: -656.944
where: short stacking energy: -244.342
Base-Backbone interact. energy: 0.960
local terms energy: -243.378151
where:
bonds (distance) C4'-P energy: -51.595
bonds (distance) P-C4' energy: -50.483
flat angles C4'-P-C4' energy: -45.802
flat angles P-C4'-P energy: -27.825
tors. eta vs tors. theta energy: -67.673
Dist. restrs. and SS energy: 3.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 402
Temperature: 1.288889
Total energy: -901.379593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.379593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.893800 (E_RNA)
where:
Base-Base interactions energy: -650.363
where: short stacking energy: -243.279
Base-Backbone interact. energy: -1.666
local terms energy: -254.865587
where:
bonds (distance) C4'-P energy: -44.388
bonds (distance) P-C4' energy: -53.531
flat angles C4'-P-C4' energy: -52.335
flat angles P-C4'-P energy: -34.458
tors. eta vs tors. theta energy: -70.155
Dist. restrs. and SS energy: 5.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -820.215209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.215209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.623069 (E_RNA)
where:
Base-Base interactions energy: -575.913
where: short stacking energy: -215.901
Base-Backbone interact. energy: -2.382
local terms energy: -247.327692
where:
bonds (distance) C4'-P energy: -46.382
bonds (distance) P-C4' energy: -52.892
flat angles C4'-P-C4' energy: -46.805
flat angles P-C4'-P energy: -42.093
tors. eta vs tors. theta energy: -59.155
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: 1, replica: 5
=====================================
Write number: 403
Temperature: 0.800000
Total energy: -1161.289994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.289994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.854979 (E_RNA)
where:
Base-Base interactions energy: -838.934
where: short stacking energy: -320.702
Base-Backbone interact. energy: -0.728
local terms energy: -322.193035
where:
bonds (distance) C4'-P energy: -58.140
bonds (distance) P-C4' energy: -62.850
flat angles C4'-P-C4' energy: -74.369
flat angles P-C4'-P energy: -36.997
tors. eta vs tors. theta energy: -89.838
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: 4
=====================================
Write number: 403
Temperature: 0.861111
Total energy: -1120.458971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.458971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.153346 (E_RNA)
where:
Base-Base interactions energy: -818.913
where: short stacking energy: -303.678
Base-Backbone interact. energy: 0.769
local terms energy: -303.009457
where:
bonds (distance) C4'-P energy: -57.699
bonds (distance) P-C4' energy: -54.186
flat angles C4'-P-C4' energy: -66.647
flat angles P-C4'-P energy: -47.376
tors. eta vs tors. theta energy: -77.100
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 403
Temperature: 0.922222
Total energy: -1084.165567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.165567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.643631 (E_RNA)
where:
Base-Base interactions energy: -782.565
where: short stacking energy: -297.341
Base-Backbone interact. energy: 1.979
local terms energy: -304.058115
where:
bonds (distance) C4'-P energy: -56.083
bonds (distance) P-C4' energy: -61.100
flat angles C4'-P-C4' energy: -62.538
flat angles P-C4'-P energy: -44.578
tors. eta vs tors. theta energy: -79.759
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 403
Temperature: 0.983333
Total energy: -1077.512991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.512991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.994388 (E_RNA)
where:
Base-Base interactions energy: -797.560
where: short stacking energy: -292.544
Base-Backbone interact. energy: -2.320
local terms energy: -278.113906
where:
bonds (distance) C4'-P energy: -47.190
bonds (distance) P-C4' energy: -52.689
flat angles C4'-P-C4' energy: -58.096
flat angles P-C4'-P energy: -37.885
tors. eta vs tors. theta energy: -82.253
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: 2
=====================================
Write number: 403
Temperature: 1.044444
Total energy: -995.576085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.576085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.046516 (E_RNA)
where:
Base-Base interactions energy: -730.221
where: short stacking energy: -282.448
Base-Backbone interact. energy: -2.010
local terms energy: -265.815849
where:
bonds (distance) C4'-P energy: -55.278
bonds (distance) P-C4' energy: -50.759
flat angles C4'-P-C4' energy: -64.045
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -70.614
Dist. restrs. and SS energy: 2.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 403
Temperature: 1.105556
Total energy: -980.317341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.317341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.976935 (E_RNA)
where:
Base-Base interactions energy: -707.553
where: short stacking energy: -260.034
Base-Backbone interact. energy: 0.431
local terms energy: -275.855123
where:
bonds (distance) C4'-P energy: -47.432
bonds (distance) P-C4' energy: -52.232
flat angles C4'-P-C4' energy: -57.386
flat angles P-C4'-P energy: -45.880
tors. eta vs tors. theta energy: -72.925
Dist. restrs. and SS energy: 2.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 403
Temperature: 1.166667
Total energy: -969.332623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.332623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.320239 (E_RNA)
where:
Base-Base interactions energy: -718.338
where: short stacking energy: -296.305
Base-Backbone interact. energy: 2.047
local terms energy: -256.029577
where:
bonds (distance) C4'-P energy: -40.720
bonds (distance) P-C4' energy: -47.842
flat angles C4'-P-C4' energy: -55.986
flat angles P-C4'-P energy: -39.540
tors. eta vs tors. theta energy: -71.941
Dist. restrs. and SS energy: 2.988 (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: 1
=====================================
Write number: 403
Temperature: 1.227778
Total energy: -910.629172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.629172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.357486 (E_RNA)
where:
Base-Base interactions energy: -675.659
where: short stacking energy: -261.686
Base-Backbone interact. energy: -1.238
local terms energy: -239.460467
where:
bonds (distance) C4'-P energy: -45.231
bonds (distance) P-C4' energy: -35.354
flat angles C4'-P-C4' energy: -66.284
flat angles P-C4'-P energy: -31.491
tors. eta vs tors. theta energy: -61.101
Dist. restrs. and SS energy: 5.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 403
Temperature: 1.288889
Total energy: -906.859316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.859316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.941974 (E_RNA)
where:
Base-Base interactions energy: -665.469
where: short stacking energy: -245.099
Base-Backbone interact. energy: -1.015
local terms energy: -242.457943
where:
bonds (distance) C4'-P energy: -48.193
bonds (distance) P-C4' energy: -42.357
flat angles C4'-P-C4' energy: -53.265
flat angles P-C4'-P energy: -29.061
tors. eta vs tors. theta energy: -69.582
Dist. restrs. and SS energy: 2.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -820.103805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.103805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.840995 (E_RNA)
where:
Base-Base interactions energy: -600.453
where: short stacking energy: -248.252
Base-Backbone interact. energy: -0.126
local terms energy: -227.261797
where:
bonds (distance) C4'-P energy: -38.995
bonds (distance) P-C4' energy: -50.593
flat angles C4'-P-C4' energy: -56.514
flat angles P-C4'-P energy: -21.085
tors. eta vs tors. theta energy: -60.075
Dist. restrs. and SS energy: 7.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 404
Temperature: 0.800000
Total energy: -1159.106325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.106325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.651163 (E_RNA)
where:
Base-Base interactions energy: -828.019
where: short stacking energy: -325.794
Base-Backbone interact. energy: -0.609
local terms energy: -331.023138
where:
bonds (distance) C4'-P energy: -64.658
bonds (distance) P-C4' energy: -65.519
flat angles C4'-P-C4' energy: -69.423
flat angles P-C4'-P energy: -40.612
tors. eta vs tors. theta energy: -90.811
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 404
Temperature: 0.861111
Total energy: -1133.334228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.334228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.655511 (E_RNA)
where:
Base-Base interactions energy: -830.261
where: short stacking energy: -317.416
Base-Backbone interact. energy: -0.424
local terms energy: -302.971007
where:
bonds (distance) C4'-P energy: -61.885
bonds (distance) P-C4' energy: -52.845
flat angles C4'-P-C4' energy: -67.138
flat angles P-C4'-P energy: -39.480
tors. eta vs tors. theta energy: -81.623
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 404
Temperature: 0.922222
Total energy: -1093.889113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.889113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.284028 (E_RNA)
where:
Base-Base interactions energy: -800.962
where: short stacking energy: -302.713
Base-Backbone interact. energy: 2.935
local terms energy: -296.256561
where:
bonds (distance) C4'-P energy: -53.265
bonds (distance) P-C4' energy: -47.328
flat angles C4'-P-C4' energy: -68.041
flat angles P-C4'-P energy: -41.435
tors. eta vs tors. theta energy: -86.188
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: 9
=====================================
Write number: 404
Temperature: 0.983333
Total energy: -1070.394225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.394225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.860212 (E_RNA)
where:
Base-Base interactions energy: -785.452
where: short stacking energy: -298.215
Base-Backbone interact. energy: -0.366
local terms energy: -285.041786
where:
bonds (distance) C4'-P energy: -55.747
bonds (distance) P-C4' energy: -51.140
flat angles C4'-P-C4' energy: -64.877
flat angles P-C4'-P energy: -38.648
tors. eta vs tors. theta energy: -74.629
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: 10
=====================================
Write number: 404
Temperature: 1.044444
Total energy: -1031.810181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.810181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.172751 (E_RNA)
where:
Base-Base interactions energy: -745.682
where: short stacking energy: -274.164
Base-Backbone interact. energy: -0.390
local terms energy: -286.100360
where:
bonds (distance) C4'-P energy: -56.602
bonds (distance) P-C4' energy: -49.172
flat angles C4'-P-C4' energy: -67.253
flat angles P-C4'-P energy: -39.436
tors. eta vs tors. theta energy: -73.638
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: 6, replica: 2
=====================================
Write number: 404
Temperature: 1.105556
Total energy: -999.443178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.443178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.127016 (E_RNA)
where:
Base-Base interactions energy: -719.946
where: short stacking energy: -272.482
Base-Backbone interact. energy: -1.807
local terms energy: -280.373784
where:
bonds (distance) C4'-P energy: -55.192
bonds (distance) P-C4' energy: -50.619
flat angles C4'-P-C4' energy: -62.550
flat angles P-C4'-P energy: -40.307
tors. eta vs tors. theta energy: -71.705
Dist. restrs. and SS energy: 2.684 (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: 3
=====================================
Write number: 404
Temperature: 1.166667
Total energy: -972.932478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.932478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.303751 (E_RNA)
where:
Base-Base interactions energy: -733.492
where: short stacking energy: -282.542
Base-Backbone interact. energy: -1.325
local terms energy: -245.486525
where:
bonds (distance) C4'-P energy: -45.245
bonds (distance) P-C4' energy: -46.459
flat angles C4'-P-C4' energy: -47.663
flat angles P-C4'-P energy: -28.155
tors. eta vs tors. theta energy: -77.964
Dist. restrs. and SS energy: 7.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 404
Temperature: 1.227778
Total energy: -894.657258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.657258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.763935 (E_RNA)
where:
Base-Base interactions energy: -639.544
where: short stacking energy: -243.535
Base-Backbone interact. energy: -1.069
local terms energy: -259.151161
where:
bonds (distance) C4'-P energy: -49.968
bonds (distance) P-C4' energy: -51.178
flat angles C4'-P-C4' energy: -56.824
flat angles P-C4'-P energy: -37.689
tors. eta vs tors. theta energy: -63.492
Dist. restrs. and SS energy: 5.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 404
Temperature: 1.288889
Total energy: -884.959133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.959133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.702044 (E_RNA)
where:
Base-Base interactions energy: -636.066
where: short stacking energy: -240.610
Base-Backbone interact. energy: -2.206
local terms energy: -253.430872
where:
bonds (distance) C4'-P energy: -47.496
bonds (distance) P-C4' energy: -46.668
flat angles C4'-P-C4' energy: -62.262
flat angles P-C4'-P energy: -38.094
tors. eta vs tors. theta energy: -58.911
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: 10, replica: 8
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -805.509873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.509873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.304904 (E_RNA)
where:
Base-Base interactions energy: -594.983
where: short stacking energy: -218.557
Base-Backbone interact. energy: -2.213
local terms energy: -218.109422
where:
bonds (distance) C4'-P energy: -44.458
bonds (distance) P-C4' energy: -42.660
flat angles C4'-P-C4' energy: -47.382
flat angles P-C4'-P energy: -33.735
tors. eta vs tors. theta energy: -49.875
Dist. restrs. and SS energy: 9.795 (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: 5
=====================================
Write number: 405
Temperature: 0.800000
Total energy: -1160.801259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.801259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.241790 (E_RNA)
where:
Base-Base interactions energy: -832.340
where: short stacking energy: -325.282
Base-Backbone interact. energy: -0.473
local terms energy: -328.428782
where:
bonds (distance) C4'-P energy: -61.722
bonds (distance) P-C4' energy: -64.829
flat angles C4'-P-C4' energy: -72.870
flat angles P-C4'-P energy: -38.142
tors. eta vs tors. theta energy: -90.865
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 405
Temperature: 0.861111
Total energy: -1121.994486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.994486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.503724 (E_RNA)
where:
Base-Base interactions energy: -820.772
where: short stacking energy: -304.166
Base-Backbone interact. energy: -1.588
local terms energy: -300.143294
where:
bonds (distance) C4'-P energy: -55.530
bonds (distance) P-C4' energy: -53.740
flat angles C4'-P-C4' energy: -60.662
flat angles P-C4'-P energy: -47.771
tors. eta vs tors. theta energy: -82.440
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 405
Temperature: 0.922222
Total energy: -1085.074610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.074610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.128023 (E_RNA)
where:
Base-Base interactions energy: -770.176
where: short stacking energy: -301.133
Base-Backbone interact. energy: 2.611
local terms energy: -318.562286
where:
bonds (distance) C4'-P energy: -51.324
bonds (distance) P-C4' energy: -64.206
flat angles C4'-P-C4' energy: -68.670
flat angles P-C4'-P energy: -53.018
tors. eta vs tors. theta energy: -81.344
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: 4, replica: 9
=====================================
Write number: 405
Temperature: 0.983333
Total energy: -1078.092244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.092244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.382760 (E_RNA)
where:
Base-Base interactions energy: -776.462
where: short stacking energy: -295.804
Base-Backbone interact. energy: 0.009
local terms energy: -301.930215
where:
bonds (distance) C4'-P energy: -60.157
bonds (distance) P-C4' energy: -59.360
flat angles C4'-P-C4' energy: -60.099
flat angles P-C4'-P energy: -41.511
tors. eta vs tors. theta energy: -80.802
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: 10
=====================================
Write number: 405
Temperature: 1.044444
Total energy: -1023.639297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.639297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.735623 (E_RNA)
where:
Base-Base interactions energy: -744.619
where: short stacking energy: -285.482
Base-Backbone interact. energy: -2.485
local terms energy: -277.632087
where:
bonds (distance) C4'-P energy: -54.783
bonds (distance) P-C4' energy: -46.505
flat angles C4'-P-C4' energy: -64.197
flat angles P-C4'-P energy: -30.785
tors. eta vs tors. theta energy: -81.362
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 405
Temperature: 1.105556
Total energy: -985.297626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.297626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.773228 (E_RNA)
where:
Base-Base interactions energy: -715.990
where: short stacking energy: -273.101
Base-Backbone interact. energy: -1.120
local terms energy: -269.663848
where:
bonds (distance) C4'-P energy: -54.771
bonds (distance) P-C4' energy: -51.494
flat angles C4'-P-C4' energy: -60.280
flat angles P-C4'-P energy: -32.768
tors. eta vs tors. theta energy: -70.351
Dist. restrs. and SS energy: 1.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 405
Temperature: 1.166667
Total energy: -965.649664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.649664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.561913 (E_RNA)
where:
Base-Base interactions energy: -714.197
where: short stacking energy: -272.481
Base-Backbone interact. energy: 1.130
local terms energy: -257.494798
where:
bonds (distance) C4'-P energy: -30.985
bonds (distance) P-C4' energy: -58.895
flat angles C4'-P-C4' energy: -54.351
flat angles P-C4'-P energy: -43.715
tors. eta vs tors. theta energy: -69.550
Dist. restrs. and SS energy: 4.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 405
Temperature: 1.227778
Total energy: -940.510227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.510227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.606400 (E_RNA)
where:
Base-Base interactions energy: -678.356
where: short stacking energy: -266.203
Base-Backbone interact. energy: 3.418
local terms energy: -270.669059
where:
bonds (distance) C4'-P energy: -38.006
bonds (distance) P-C4' energy: -61.265
flat angles C4'-P-C4' energy: -60.149
flat angles P-C4'-P energy: -37.203
tors. eta vs tors. theta energy: -74.046
Dist. restrs. and SS energy: 5.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 405
Temperature: 1.288889
Total energy: -892.396468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.396468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.622114 (E_RNA)
where:
Base-Base interactions energy: -650.430
where: short stacking energy: -244.676
Base-Backbone interact. energy: 0.744
local terms energy: -247.936240
where:
bonds (distance) C4'-P energy: -52.025
bonds (distance) P-C4' energy: -44.536
flat angles C4'-P-C4' energy: -53.831
flat angles P-C4'-P energy: -31.982
tors. eta vs tors. theta energy: -65.562
Dist. restrs. and SS energy: 5.226 (S_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: 405
Temperature: 1.350000
Total energy: -822.634794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.634794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.440450 (E_RNA)
where:
Base-Base interactions energy: -600.272
where: short stacking energy: -231.649
Base-Backbone interact. energy: 2.795
local terms energy: -234.963176
where:
bonds (distance) C4'-P energy: -37.388
bonds (distance) P-C4' energy: -54.137
flat angles C4'-P-C4' energy: -49.029
flat angles P-C4'-P energy: -30.947
tors. eta vs tors. theta energy: -63.462
Dist. restrs. and SS energy: 9.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 406
Temperature: 0.800000
Total energy: -1154.690887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.690887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.023620 (E_RNA)
where:
Base-Base interactions energy: -838.063
where: short stacking energy: -329.344
Base-Backbone interact. energy: -1.443
local terms energy: -315.517675
where:
bonds (distance) C4'-P energy: -65.762
bonds (distance) P-C4' energy: -57.583
flat angles C4'-P-C4' energy: -63.733
flat angles P-C4'-P energy: -40.937
tors. eta vs tors. theta energy: -87.502
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 406
Temperature: 0.861111
Total energy: -1122.807524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.807524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.276502 (E_RNA)
where:
Base-Base interactions energy: -801.410
where: short stacking energy: -305.951
Base-Backbone interact. energy: -0.754
local terms energy: -321.112596
where:
bonds (distance) C4'-P energy: -59.511
bonds (distance) P-C4' energy: -61.349
flat angles C4'-P-C4' energy: -67.754
flat angles P-C4'-P energy: -47.172
tors. eta vs tors. theta energy: -85.326
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 406
Temperature: 0.922222
Total energy: -1089.373588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.373588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.605014 (E_RNA)
where:
Base-Base interactions energy: -770.793
where: short stacking energy: -302.993
Base-Backbone interact. energy: -2.267
local terms energy: -317.544894
where:
bonds (distance) C4'-P energy: -52.685
bonds (distance) P-C4' energy: -57.904
flat angles C4'-P-C4' energy: -69.166
flat angles P-C4'-P energy: -52.359
tors. eta vs tors. theta energy: -85.431
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: 4, replica: 9
=====================================
Write number: 406
Temperature: 0.983333
Total energy: -1075.239791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.239791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.430230 (E_RNA)
where:
Base-Base interactions energy: -767.015
where: short stacking energy: -296.462
Base-Backbone interact. energy: -0.848
local terms energy: -308.567414
where:
bonds (distance) C4'-P energy: -59.365
bonds (distance) P-C4' energy: -58.316
flat angles C4'-P-C4' energy: -64.724
flat angles P-C4'-P energy: -41.404
tors. eta vs tors. theta energy: -84.759
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 406
Temperature: 1.044444
Total energy: -1002.565003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.565003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.522490 (E_RNA)
where:
Base-Base interactions energy: -724.089
where: short stacking energy: -279.644
Base-Backbone interact. energy: -0.825
local terms energy: -278.608203
where:
bonds (distance) C4'-P energy: -48.960
bonds (distance) P-C4' energy: -52.681
flat angles C4'-P-C4' energy: -65.261
flat angles P-C4'-P energy: -38.840
tors. eta vs tors. theta energy: -72.866
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: 6, replica: 10
=====================================
Write number: 406
Temperature: 1.105556
Total energy: -1014.278250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.278250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.402226 (E_RNA)
where:
Base-Base interactions energy: -731.156
where: short stacking energy: -277.968
Base-Backbone interact. energy: -0.907
local terms energy: -283.339570
where:
bonds (distance) C4'-P energy: -40.688
bonds (distance) P-C4' energy: -51.903
flat angles C4'-P-C4' energy: -63.221
flat angles P-C4'-P energy: -45.621
tors. eta vs tors. theta energy: -81.906
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 406
Temperature: 1.166667
Total energy: -961.743620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.743620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.026773 (E_RNA)
where:
Base-Base interactions energy: -683.579
where: short stacking energy: -262.255
Base-Backbone interact. energy: -2.402
local terms energy: -278.045829
where:
bonds (distance) C4'-P energy: -56.915
bonds (distance) P-C4' energy: -49.729
flat angles C4'-P-C4' energy: -50.378
flat angles P-C4'-P energy: -45.347
tors. eta vs tors. theta energy: -75.677
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 406
Temperature: 1.227778
Total energy: -947.367646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.367646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.573037 (E_RNA)
where:
Base-Base interactions energy: -695.776
where: short stacking energy: -271.005
Base-Backbone interact. energy: 0.375
local terms energy: -254.172362
where:
bonds (distance) C4'-P energy: -49.398
bonds (distance) P-C4' energy: -44.887
flat angles C4'-P-C4' energy: -52.065
flat angles P-C4'-P energy: -38.211
tors. eta vs tors. theta energy: -69.611
Dist. restrs. and SS energy: 2.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 406
Temperature: 1.288889
Total energy: -862.174563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.174563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.404558 (E_RNA)
where:
Base-Base interactions energy: -623.043
where: short stacking energy: -239.259
Base-Backbone interact. energy: 0.749
local terms energy: -245.110579
where:
bonds (distance) C4'-P energy: -50.606
bonds (distance) P-C4' energy: -48.278
flat angles C4'-P-C4' energy: -49.994
flat angles P-C4'-P energy: -35.603
tors. eta vs tors. theta energy: -60.630
Dist. restrs. and SS energy: 5.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -852.120224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.120224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.825251 (E_RNA)
where:
Base-Base interactions energy: -625.137
where: short stacking energy: -240.442
Base-Backbone interact. energy: -1.981
local terms energy: -228.706668
where:
bonds (distance) C4'-P energy: -44.489
bonds (distance) P-C4' energy: -42.911
flat angles C4'-P-C4' energy: -59.474
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -58.237
Dist. restrs. and SS energy: 3.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 407
Temperature: 0.800000
Total energy: -1138.860130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.860130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.169498 (E_RNA)
where:
Base-Base interactions energy: -804.944
where: short stacking energy: -312.196
Base-Backbone interact. energy: -3.226
local terms energy: -330.999665
where:
bonds (distance) C4'-P energy: -59.810
bonds (distance) P-C4' energy: -65.136
flat angles C4'-P-C4' energy: -74.085
flat angles P-C4'-P energy: -44.739
tors. eta vs tors. theta energy: -87.230
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: 407
Temperature: 0.861111
Total energy: -1124.874392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.874392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.692482 (E_RNA)
where:
Base-Base interactions energy: -803.968
where: short stacking energy: -311.892
Base-Backbone interact. energy: -0.959
local terms energy: -320.765515
where:
bonds (distance) C4'-P energy: -61.491
bonds (distance) P-C4' energy: -64.463
flat angles C4'-P-C4' energy: -66.754
flat angles P-C4'-P energy: -38.813
tors. eta vs tors. theta energy: -89.244
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: 3, replica: 5
=====================================
Write number: 407
Temperature: 0.922222
Total energy: -1100.096035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.096035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.796073 (E_RNA)
where:
Base-Base interactions energy: -774.873
where: short stacking energy: -307.812
Base-Backbone interact. energy: -1.242
local terms energy: -324.681217
where:
bonds (distance) C4'-P energy: -65.371
bonds (distance) P-C4' energy: -56.326
flat angles C4'-P-C4' energy: -62.610
flat angles P-C4'-P energy: -54.571
tors. eta vs tors. theta energy: -85.804
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: 4, replica: 9
=====================================
Write number: 407
Temperature: 0.983333
Total energy: -1071.101844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.101844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.389814 (E_RNA)
where:
Base-Base interactions energy: -776.639
where: short stacking energy: -286.618
Base-Backbone interact. energy: 0.119
local terms energy: -295.870000
where:
bonds (distance) C4'-P energy: -58.609
bonds (distance) P-C4' energy: -53.728
flat angles C4'-P-C4' energy: -63.928
flat angles P-C4'-P energy: -33.458
tors. eta vs tors. theta energy: -86.146
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 407
Temperature: 1.044444
Total energy: -1020.407982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.407982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.106167 (E_RNA)
where:
Base-Base interactions energy: -749.439
where: short stacking energy: -285.571
Base-Backbone interact. energy: 1.184
local terms energy: -273.851338
where:
bonds (distance) C4'-P energy: -57.089
bonds (distance) P-C4' energy: -47.214
flat angles C4'-P-C4' energy: -64.505
flat angles P-C4'-P energy: -32.760
tors. eta vs tors. theta energy: -72.283
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 407
Temperature: 1.105556
Total energy: -1012.858358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.858358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.533279 (E_RNA)
where:
Base-Base interactions energy: -729.945
where: short stacking energy: -277.763
Base-Backbone interact. energy: -1.518
local terms energy: -283.070061
where:
bonds (distance) C4'-P energy: -56.563
bonds (distance) P-C4' energy: -55.779
flat angles C4'-P-C4' energy: -67.712
flat angles P-C4'-P energy: -29.607
tors. eta vs tors. theta energy: -73.408
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: 7, replica: 1
=====================================
Write number: 407
Temperature: 1.166667
Total energy: -924.207405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.207405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.713145 (E_RNA)
where:
Base-Base interactions energy: -677.144
where: short stacking energy: -257.141
Base-Backbone interact. energy: -0.749
local terms energy: -254.820066
where:
bonds (distance) C4'-P energy: -56.480
bonds (distance) P-C4' energy: -51.107
flat angles C4'-P-C4' energy: -49.188
flat angles P-C4'-P energy: -27.822
tors. eta vs tors. theta energy: -70.224
Dist. restrs. and SS energy: 8.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 407
Temperature: 1.227778
Total energy: -938.521710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.521710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.755586 (E_RNA)
where:
Base-Base interactions energy: -692.189
where: short stacking energy: -252.538
Base-Backbone interact. energy: -2.264
local terms energy: -246.303138
where:
bonds (distance) C4'-P energy: -51.076
bonds (distance) P-C4' energy: -52.627
flat angles C4'-P-C4' energy: -43.583
flat angles P-C4'-P energy: -33.956
tors. eta vs tors. theta energy: -65.061
Dist. restrs. and SS energy: 2.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 407
Temperature: 1.288889
Total energy: -867.226420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.226420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.142909 (E_RNA)
where:
Base-Base interactions energy: -625.224
where: short stacking energy: -242.597
Base-Backbone interact. energy: 3.646
local terms energy: -248.565412
where:
bonds (distance) C4'-P energy: -50.287
bonds (distance) P-C4' energy: -47.622
flat angles C4'-P-C4' energy: -52.287
flat angles P-C4'-P energy: -43.815
tors. eta vs tors. theta energy: -54.555
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -831.603913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.603913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.093779 (E_RNA)
where:
Base-Base interactions energy: -605.300
where: short stacking energy: -233.711
Base-Backbone interact. energy: 1.664
local terms energy: -237.458066
where:
bonds (distance) C4'-P energy: -43.761
bonds (distance) P-C4' energy: -52.086
flat angles C4'-P-C4' energy: -51.733
flat angles P-C4'-P energy: -31.083
tors. eta vs tors. theta energy: -58.795
Dist. restrs. and SS energy: 9.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 408
Temperature: 0.800000
Total energy: -1154.991045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.991045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.315634 (E_RNA)
where:
Base-Base interactions energy: -841.514
where: short stacking energy: -316.925
Base-Backbone interact. energy: -0.931
local terms energy: -312.870909
where:
bonds (distance) C4'-P energy: -48.105
bonds (distance) P-C4' energy: -65.865
flat angles C4'-P-C4' energy: -71.039
flat angles P-C4'-P energy: -48.192
tors. eta vs tors. theta energy: -79.671
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: 6
=====================================
Write number: 408
Temperature: 0.861111
Total energy: -1119.909693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.909693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.651858 (E_RNA)
where:
Base-Base interactions energy: -803.702
where: short stacking energy: -308.805
Base-Backbone interact. energy: -2.078
local terms energy: -314.872074
where:
bonds (distance) C4'-P energy: -56.133
bonds (distance) P-C4' energy: -59.534
flat angles C4'-P-C4' energy: -65.062
flat angles P-C4'-P energy: -46.008
tors. eta vs tors. theta energy: -88.135
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: 5
=====================================
Write number: 408
Temperature: 0.922222
Total energy: -1114.438552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.438552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.061461 (E_RNA)
where:
Base-Base interactions energy: -795.701
where: short stacking energy: -306.979
Base-Backbone interact. energy: 0.804
local terms energy: -320.164632
where:
bonds (distance) C4'-P energy: -59.250
bonds (distance) P-C4' energy: -62.328
flat angles C4'-P-C4' energy: -64.928
flat angles P-C4'-P energy: -43.134
tors. eta vs tors. theta energy: -90.525
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 408
Temperature: 0.983333
Total energy: -1081.208274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.208274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.782936 (E_RNA)
where:
Base-Base interactions energy: -781.346
where: short stacking energy: -292.044
Base-Backbone interact. energy: -1.384
local terms energy: -299.052240
where:
bonds (distance) C4'-P energy: -67.345
bonds (distance) P-C4' energy: -51.046
flat angles C4'-P-C4' energy: -60.066
flat angles P-C4'-P energy: -40.361
tors. eta vs tors. theta energy: -80.235
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 408
Temperature: 1.044444
Total energy: -1023.340204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.340204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.857152 (E_RNA)
where:
Base-Base interactions energy: -740.543
where: short stacking energy: -275.946
Base-Backbone interact. energy: -1.385
local terms energy: -282.929077
where:
bonds (distance) C4'-P energy: -55.606
bonds (distance) P-C4' energy: -46.859
flat angles C4'-P-C4' energy: -58.184
flat angles P-C4'-P energy: -48.450
tors. eta vs tors. theta energy: -73.831
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: 6, replica: 2
=====================================
Write number: 408
Temperature: 1.105556
Total energy: -992.346126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.346126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.469531 (E_RNA)
where:
Base-Base interactions energy: -713.227
where: short stacking energy: -272.954
Base-Backbone interact. energy: 1.835
local terms energy: -283.077338
where:
bonds (distance) C4'-P energy: -56.805
bonds (distance) P-C4' energy: -57.686
flat angles C4'-P-C4' energy: -58.817
flat angles P-C4'-P energy: -38.160
tors. eta vs tors. theta energy: -71.610
Dist. restrs. and SS energy: 2.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 408
Temperature: 1.166667
Total energy: -965.332062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.332062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.977733 (E_RNA)
where:
Base-Base interactions energy: -719.075
where: short stacking energy: -273.302
Base-Backbone interact. energy: -1.195
local terms energy: -250.707877
where:
bonds (distance) C4'-P energy: -37.113
bonds (distance) P-C4' energy: -52.093
flat angles C4'-P-C4' energy: -56.732
flat angles P-C4'-P energy: -37.039
tors. eta vs tors. theta energy: -67.731
Dist. restrs. and SS energy: 5.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 408
Temperature: 1.227778
Total energy: -916.531046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.531046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.031027 (E_RNA)
where:
Base-Base interactions energy: -658.271
where: short stacking energy: -248.214
Base-Backbone interact. energy: -0.702
local terms energy: -265.057790
where:
bonds (distance) C4'-P energy: -48.695
bonds (distance) P-C4' energy: -47.416
flat angles C4'-P-C4' energy: -58.368
flat angles P-C4'-P energy: -41.320
tors. eta vs tors. theta energy: -69.258
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: 9, replica: 8
=====================================
Write number: 408
Temperature: 1.288889
Total energy: -882.336444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.336444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.460129 (E_RNA)
where:
Base-Base interactions energy: -641.988
where: short stacking energy: -232.988
Base-Backbone interact. energy: 0.341
local terms energy: -243.813375
where:
bonds (distance) C4'-P energy: -43.812
bonds (distance) P-C4' energy: -43.331
flat angles C4'-P-C4' energy: -54.433
flat angles P-C4'-P energy: -39.057
tors. eta vs tors. theta energy: -63.179
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: 10, replica: 7
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -854.702301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.702301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.651388 (E_RNA)
where:
Base-Base interactions energy: -631.496
where: short stacking energy: -236.427
Base-Backbone interact. energy: 9.294
local terms energy: -239.449247
where:
bonds (distance) C4'-P energy: -39.522
bonds (distance) P-C4' energy: -57.733
flat angles C4'-P-C4' energy: -54.761
flat angles P-C4'-P energy: -30.308
tors. eta vs tors. theta energy: -57.125
Dist. restrs. and SS energy: 6.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 409
Temperature: 0.800000
Total energy: -1150.115363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.115363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.504768 (E_RNA)
where:
Base-Base interactions energy: -827.013
where: short stacking energy: -312.106
Base-Backbone interact. energy: -1.293
local terms energy: -322.198803
where:
bonds (distance) C4'-P energy: -65.871
bonds (distance) P-C4' energy: -62.562
flat angles C4'-P-C4' energy: -67.960
flat angles P-C4'-P energy: -41.019
tors. eta vs tors. theta energy: -84.787
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 409
Temperature: 0.861111
Total energy: -1122.592314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.592314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.291053 (E_RNA)
where:
Base-Base interactions energy: -799.933
where: short stacking energy: -308.639
Base-Backbone interact. energy: -3.791
local terms energy: -319.567628
where:
bonds (distance) C4'-P energy: -59.885
bonds (distance) P-C4' energy: -66.088
flat angles C4'-P-C4' energy: -66.262
flat angles P-C4'-P energy: -45.613
tors. eta vs tors. theta energy: -81.720
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 409
Temperature: 0.922222
Total energy: -1122.776645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.776645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.417219 (E_RNA)
where:
Base-Base interactions energy: -800.730
where: short stacking energy: -312.958
Base-Backbone interact. energy: -0.821
local terms energy: -321.865884
where:
bonds (distance) C4'-P energy: -63.852
bonds (distance) P-C4' energy: -63.940
flat angles C4'-P-C4' energy: -65.075
flat angles P-C4'-P energy: -41.076
tors. eta vs tors. theta energy: -87.923
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 409
Temperature: 0.983333
Total energy: -1077.529769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.529769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.265248 (E_RNA)
where:
Base-Base interactions energy: -774.116
where: short stacking energy: -293.568
Base-Backbone interact. energy: -3.233
local terms energy: -300.916114
where:
bonds (distance) C4'-P energy: -54.479
bonds (distance) P-C4' energy: -58.713
flat angles C4'-P-C4' energy: -65.221
flat angles P-C4'-P energy: -39.929
tors. eta vs tors. theta energy: -82.574
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 409
Temperature: 1.044444
Total energy: -1048.086028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.086028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.884469 (E_RNA)
where:
Base-Base interactions energy: -754.308
where: short stacking energy: -293.162
Base-Backbone interact. energy: 2.600
local terms energy: -297.176295
where:
bonds (distance) C4'-P energy: -59.044
bonds (distance) P-C4' energy: -52.612
flat angles C4'-P-C4' energy: -70.723
flat angles P-C4'-P energy: -35.399
tors. eta vs tors. theta energy: -79.399
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 409
Temperature: 1.105556
Total energy: -988.130962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.130962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.101678 (E_RNA)
where:
Base-Base interactions energy: -721.324
where: short stacking energy: -276.651
Base-Backbone interact. energy: 3.323
local terms energy: -275.100437
where:
bonds (distance) C4'-P energy: -41.847
bonds (distance) P-C4' energy: -50.014
flat angles C4'-P-C4' energy: -59.773
flat angles P-C4'-P energy: -48.956
tors. eta vs tors. theta energy: -74.511
Dist. restrs. and SS energy: 4.971 (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: 2
=====================================
Write number: 409
Temperature: 1.166667
Total energy: -946.957808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.957808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.075035 (E_RNA)
where:
Base-Base interactions energy: -681.198
where: short stacking energy: -258.160
Base-Backbone interact. energy: 1.614
local terms energy: -271.490527
where:
bonds (distance) C4'-P energy: -50.963
bonds (distance) P-C4' energy: -57.910
flat angles C4'-P-C4' energy: -63.737
flat angles P-C4'-P energy: -39.248
tors. eta vs tors. theta energy: -59.633
Dist. restrs. and SS energy: 4.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 409
Temperature: 1.227778
Total energy: -910.022629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.022629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.162515 (E_RNA)
where:
Base-Base interactions energy: -656.450
where: short stacking energy: -231.657
Base-Backbone interact. energy: -1.683
local terms energy: -259.028925
where:
bonds (distance) C4'-P energy: -51.710
bonds (distance) P-C4' energy: -52.327
flat angles C4'-P-C4' energy: -54.964
flat angles P-C4'-P energy: -35.097
tors. eta vs tors. theta energy: -64.930
Dist. restrs. and SS energy: 7.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 409
Temperature: 1.288889
Total energy: -870.726063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.726063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.831350 (E_RNA)
where:
Base-Base interactions energy: -638.204
where: short stacking energy: -254.295
Base-Backbone interact. energy: 1.893
local terms energy: -246.520649
where:
bonds (distance) C4'-P energy: -44.815
bonds (distance) P-C4' energy: -48.591
flat angles C4'-P-C4' energy: -49.092
flat angles P-C4'-P energy: -33.538
tors. eta vs tors. theta energy: -70.485
Dist. restrs. and SS energy: 12.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -880.959511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.959511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.226932 (E_RNA)
where:
Base-Base interactions energy: -638.863
where: short stacking energy: -235.009
Base-Backbone interact. energy: -0.289
local terms energy: -244.074826
where:
bonds (distance) C4'-P energy: -35.976
bonds (distance) P-C4' energy: -49.325
flat angles C4'-P-C4' energy: -58.225
flat angles P-C4'-P energy: -34.810
tors. eta vs tors. theta energy: -65.738
Dist. restrs. and SS energy: 2.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 410
Temperature: 0.800000
Total energy: -1164.558087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.558087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.019920 (E_RNA)
where:
Base-Base interactions energy: -843.898
where: short stacking energy: -320.881
Base-Backbone interact. energy: -2.734
local terms energy: -318.387849
where:
bonds (distance) C4'-P energy: -60.111
bonds (distance) P-C4' energy: -57.922
flat angles C4'-P-C4' energy: -75.635
flat angles P-C4'-P energy: -38.970
tors. eta vs tors. theta energy: -85.750
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 410
Temperature: 0.861111
Total energy: -1118.585004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.585004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.779905 (E_RNA)
where:
Base-Base interactions energy: -803.783
where: short stacking energy: -305.774
Base-Backbone interact. energy: -0.491
local terms energy: -314.505618
where:
bonds (distance) C4'-P energy: -55.345
bonds (distance) P-C4' energy: -60.837
flat angles C4'-P-C4' energy: -71.325
flat angles P-C4'-P energy: -42.932
tors. eta vs tors. theta energy: -84.066
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 410
Temperature: 0.922222
Total energy: -1107.170443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.170443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.962660 (E_RNA)
where:
Base-Base interactions energy: -784.483
where: short stacking energy: -300.218
Base-Backbone interact. energy: -0.649
local terms energy: -322.830644
where:
bonds (distance) C4'-P energy: -61.839
bonds (distance) P-C4' energy: -60.529
flat angles C4'-P-C4' energy: -65.001
flat angles P-C4'-P energy: -44.072
tors. eta vs tors. theta energy: -91.390
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 410
Temperature: 0.983333
Total energy: -1074.159447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.159447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.889593 (E_RNA)
where:
Base-Base interactions energy: -770.496
where: short stacking energy: -277.979
Base-Backbone interact. energy: -1.391
local terms energy: -303.002202
where:
bonds (distance) C4'-P energy: -61.609
bonds (distance) P-C4' energy: -51.525
flat angles C4'-P-C4' energy: -64.375
flat angles P-C4'-P energy: -42.636
tors. eta vs tors. theta energy: -82.858
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 410
Temperature: 1.044444
Total energy: -1060.749165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.749165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.779230 (E_RNA)
where:
Base-Base interactions energy: -768.077
where: short stacking energy: -300.069
Base-Backbone interact. energy: -0.720
local terms energy: -292.982214
where:
bonds (distance) C4'-P energy: -55.410
bonds (distance) P-C4' energy: -54.878
flat angles C4'-P-C4' energy: -66.207
flat angles P-C4'-P energy: -36.669
tors. eta vs tors. theta energy: -79.817
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: 6, replica: 3
=====================================
Write number: 410
Temperature: 1.105556
Total energy: -998.098183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.098183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.962175 (E_RNA)
where:
Base-Base interactions energy: -722.436
where: short stacking energy: -276.647
Base-Backbone interact. energy: 2.895
local terms energy: -281.421139
where:
bonds (distance) C4'-P energy: -53.398
bonds (distance) P-C4' energy: -62.929
flat angles C4'-P-C4' energy: -66.193
flat angles P-C4'-P energy: -24.885
tors. eta vs tors. theta energy: -74.018
Dist. restrs. and SS energy: 2.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 410
Temperature: 1.166667
Total energy: -949.811044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.811044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.221456 (E_RNA)
where:
Base-Base interactions energy: -687.331
where: short stacking energy: -262.107
Base-Backbone interact. energy: 1.299
local terms energy: -266.189731
where:
bonds (distance) C4'-P energy: -50.267
bonds (distance) P-C4' energy: -43.998
flat angles C4'-P-C4' energy: -60.676
flat angles P-C4'-P energy: -37.763
tors. eta vs tors. theta energy: -73.485
Dist. restrs. and SS energy: 2.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 410
Temperature: 1.227778
Total energy: -941.183199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.183199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.459350 (E_RNA)
where:
Base-Base interactions energy: -676.612
where: short stacking energy: -254.424
Base-Backbone interact. energy: -1.366
local terms energy: -266.481043
where:
bonds (distance) C4'-P energy: -52.129
bonds (distance) P-C4' energy: -42.574
flat angles C4'-P-C4' energy: -61.932
flat angles P-C4'-P energy: -35.414
tors. eta vs tors. theta energy: -74.431
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: 9, replica: 7
=====================================
Write number: 410
Temperature: 1.288889
Total energy: -864.487009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.487009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.800811 (E_RNA)
where:
Base-Base interactions energy: -636.848
where: short stacking energy: -224.561
Base-Backbone interact. energy: 7.424
local terms energy: -239.376811
where:
bonds (distance) C4'-P energy: -38.725
bonds (distance) P-C4' energy: -48.355
flat angles C4'-P-C4' energy: -51.594
flat angles P-C4'-P energy: -37.171
tors. eta vs tors. theta energy: -63.532
Dist. restrs. and SS energy: 4.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -827.584593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.584593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.142570 (E_RNA)
where:
Base-Base interactions energy: -602.169
where: short stacking energy: -234.588
Base-Backbone interact. energy: -1.136
local terms energy: -234.836794
where:
bonds (distance) C4'-P energy: -42.119
bonds (distance) P-C4' energy: -54.938
flat angles C4'-P-C4' energy: -50.293
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -64.260
Dist. restrs. and SS energy: 10.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 411
Temperature: 0.800000
Total energy: -1152.801083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.801083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.241181 (E_RNA)
where:
Base-Base interactions energy: -829.708
where: short stacking energy: -310.929
Base-Backbone interact. energy: -1.442
local terms energy: -322.091254
where:
bonds (distance) C4'-P energy: -63.233
bonds (distance) P-C4' energy: -63.582
flat angles C4'-P-C4' energy: -70.270
flat angles P-C4'-P energy: -37.937
tors. eta vs tors. theta energy: -87.069
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 411
Temperature: 0.861111
Total energy: -1144.539943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.539943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.744333 (E_RNA)
where:
Base-Base interactions energy: -830.182
where: short stacking energy: -312.469
Base-Backbone interact. energy: -0.454
local terms energy: -314.108092
where:
bonds (distance) C4'-P energy: -58.028
bonds (distance) P-C4' energy: -62.603
flat angles C4'-P-C4' energy: -66.343
flat angles P-C4'-P energy: -43.087
tors. eta vs tors. theta energy: -84.046
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 411
Temperature: 0.922222
Total energy: -1104.521132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.521132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.246094 (E_RNA)
where:
Base-Base interactions energy: -792.407
where: short stacking energy: -309.447
Base-Backbone interact. energy: -1.184
local terms energy: -311.655457
where:
bonds (distance) C4'-P energy: -52.332
bonds (distance) P-C4' energy: -56.687
flat angles C4'-P-C4' energy: -72.117
flat angles P-C4'-P energy: -41.752
tors. eta vs tors. theta energy: -88.767
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 411
Temperature: 0.983333
Total energy: -1066.838373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.838373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.797371 (E_RNA)
where:
Base-Base interactions energy: -774.531
where: short stacking energy: -295.573
Base-Backbone interact. energy: -2.123
local terms energy: -291.142999
where:
bonds (distance) C4'-P energy: -53.639
bonds (distance) P-C4' energy: -56.630
flat angles C4'-P-C4' energy: -54.984
flat angles P-C4'-P energy: -39.006
tors. eta vs tors. theta energy: -86.883
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: 5, replica: 10
=====================================
Write number: 411
Temperature: 1.044444
Total energy: -1034.135612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.135612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.253994 (E_RNA)
where:
Base-Base interactions energy: -752.189
where: short stacking energy: -279.718
Base-Backbone interact. energy: 1.787
local terms energy: -284.851997
where:
bonds (distance) C4'-P energy: -53.659
bonds (distance) P-C4' energy: -50.846
flat angles C4'-P-C4' energy: -63.139
flat angles P-C4'-P energy: -39.110
tors. eta vs tors. theta energy: -78.098
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: 6, replica: 1
=====================================
Write number: 411
Temperature: 1.105556
Total energy: -968.788940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.788940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.590020 (E_RNA)
where:
Base-Base interactions energy: -687.139
where: short stacking energy: -258.456
Base-Backbone interact. energy: 1.242
local terms energy: -284.693402
where:
bonds (distance) C4'-P energy: -55.349
bonds (distance) P-C4' energy: -47.471
flat angles C4'-P-C4' energy: -65.170
flat angles P-C4'-P energy: -39.088
tors. eta vs tors. theta energy: -77.614
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: 7, replica: 3
=====================================
Write number: 411
Temperature: 1.166667
Total energy: -945.023750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.023750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.353728 (E_RNA)
where:
Base-Base interactions energy: -691.283
where: short stacking energy: -263.877
Base-Backbone interact. energy: 1.052
local terms energy: -261.123522
where:
bonds (distance) C4'-P energy: -53.614
bonds (distance) P-C4' energy: -51.193
flat angles C4'-P-C4' energy: -58.412
flat angles P-C4'-P energy: -28.230
tors. eta vs tors. theta energy: -69.675
Dist. restrs. and SS energy: 6.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 411
Temperature: 1.227778
Total energy: -949.317454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.317454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.375328 (E_RNA)
where:
Base-Base interactions energy: -692.688
where: short stacking energy: -266.826
Base-Backbone interact. energy: 2.683
local terms energy: -272.370849
where:
bonds (distance) C4'-P energy: -46.454
bonds (distance) P-C4' energy: -55.597
flat angles C4'-P-C4' energy: -61.965
flat angles P-C4'-P energy: -38.663
tors. eta vs tors. theta energy: -69.691
Dist. restrs. and SS energy: 13.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 411
Temperature: 1.288889
Total energy: -873.724541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.724541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.630098 (E_RNA)
where:
Base-Base interactions energy: -638.678
where: short stacking energy: -227.257
Base-Backbone interact. energy: -2.798
local terms energy: -234.153904
where:
bonds (distance) C4'-P energy: -46.044
bonds (distance) P-C4' energy: -41.849
flat angles C4'-P-C4' energy: -53.024
flat angles P-C4'-P energy: -37.761
tors. eta vs tors. theta energy: -55.476
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -838.401419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.401419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.840063 (E_RNA)
where:
Base-Base interactions energy: -611.500
where: short stacking energy: -239.392
Base-Backbone interact. energy: -1.228
local terms energy: -229.111950
where:
bonds (distance) C4'-P energy: -38.095
bonds (distance) P-C4' energy: -53.093
flat angles C4'-P-C4' energy: -51.864
flat angles P-C4'-P energy: -25.876
tors. eta vs tors. theta energy: -60.184
Dist. restrs. and SS energy: 3.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 412
Temperature: 0.800000
Total energy: -1161.181009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.181009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.717467 (E_RNA)
where:
Base-Base interactions energy: -852.070
where: short stacking energy: -321.194
Base-Backbone interact. energy: -0.945
local terms energy: -308.702853
where:
bonds (distance) C4'-P energy: -60.933
bonds (distance) P-C4' energy: -59.906
flat angles C4'-P-C4' energy: -68.230
flat angles P-C4'-P energy: -36.477
tors. eta vs tors. theta energy: -83.157
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: 412
Temperature: 0.861111
Total energy: -1120.205971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.205971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.045275 (E_RNA)
where:
Base-Base interactions energy: -798.055
where: short stacking energy: -301.940
Base-Backbone interact. energy: -1.078
local terms energy: -321.912075
where:
bonds (distance) C4'-P energy: -64.805
bonds (distance) P-C4' energy: -59.835
flat angles C4'-P-C4' energy: -69.752
flat angles P-C4'-P energy: -46.532
tors. eta vs tors. theta energy: -80.988
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: 5
=====================================
Write number: 412
Temperature: 0.922222
Total energy: -1096.039167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.039167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.818509 (E_RNA)
where:
Base-Base interactions energy: -766.859
where: short stacking energy: -306.094
Base-Backbone interact. energy: -0.975
local terms energy: -328.984314
where:
bonds (distance) C4'-P energy: -54.624
bonds (distance) P-C4' energy: -60.325
flat angles C4'-P-C4' energy: -69.237
flat angles P-C4'-P energy: -51.586
tors. eta vs tors. theta energy: -93.213
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 412
Temperature: 0.983333
Total energy: -1081.790295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.790295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.584668 (E_RNA)
where:
Base-Base interactions energy: -781.384
where: short stacking energy: -304.028
Base-Backbone interact. energy: -1.510
local terms energy: -299.690913
where:
bonds (distance) C4'-P energy: -55.573
bonds (distance) P-C4' energy: -60.804
flat angles C4'-P-C4' energy: -59.943
flat angles P-C4'-P energy: -39.280
tors. eta vs tors. theta energy: -84.092
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 412
Temperature: 1.044444
Total energy: -1027.240284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.240284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.403344 (E_RNA)
where:
Base-Base interactions energy: -734.543
where: short stacking energy: -270.455
Base-Backbone interact. energy: -2.798
local terms energy: -291.062362
where:
bonds (distance) C4'-P energy: -53.149
bonds (distance) P-C4' energy: -53.412
flat angles C4'-P-C4' energy: -66.848
flat angles P-C4'-P energy: -42.660
tors. eta vs tors. theta energy: -74.993
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: 6, replica: 1
=====================================
Write number: 412
Temperature: 1.105556
Total energy: -957.495711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.495711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.975691 (E_RNA)
where:
Base-Base interactions energy: -698.445
where: short stacking energy: -262.034
Base-Backbone interact. energy: 1.274
local terms energy: -262.804451
where:
bonds (distance) C4'-P energy: -50.360
bonds (distance) P-C4' energy: -41.721
flat angles C4'-P-C4' energy: -63.521
flat angles P-C4'-P energy: -32.629
tors. eta vs tors. theta energy: -74.573
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 412
Temperature: 1.166667
Total energy: -973.639934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.639934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.649297 (E_RNA)
where:
Base-Base interactions energy: -700.927
where: short stacking energy: -271.348
Base-Backbone interact. energy: 0.807
local terms energy: -274.529565
where:
bonds (distance) C4'-P energy: -55.580
bonds (distance) P-C4' energy: -55.247
flat angles C4'-P-C4' energy: -59.409
flat angles P-C4'-P energy: -31.967
tors. eta vs tors. theta energy: -72.327
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 412
Temperature: 1.227778
Total energy: -908.571392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.571392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.793464 (E_RNA)
where:
Base-Base interactions energy: -645.003
where: short stacking energy: -246.009
Base-Backbone interact. energy: -1.843
local terms energy: -262.947119
where:
bonds (distance) C4'-P energy: -55.161
bonds (distance) P-C4' energy: -55.129
flat angles C4'-P-C4' energy: -49.570
flat angles P-C4'-P energy: -34.432
tors. eta vs tors. theta energy: -68.655
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 412
Temperature: 1.288889
Total energy: -892.363390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.363390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.598187 (E_RNA)
where:
Base-Base interactions energy: -637.060
where: short stacking energy: -232.926
Base-Backbone interact. energy: -0.790
local terms energy: -260.747809
where:
bonds (distance) C4'-P energy: -44.965
bonds (distance) P-C4' energy: -46.535
flat angles C4'-P-C4' energy: -54.957
flat angles P-C4'-P energy: -43.722
tors. eta vs tors. theta energy: -70.569
Dist. restrs. and SS energy: 6.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -816.660111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.660111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.433286 (E_RNA)
where:
Base-Base interactions energy: -584.838
where: short stacking energy: -210.080
Base-Backbone interact. energy: 0.406
local terms energy: -238.000426
where:
bonds (distance) C4'-P energy: -57.018
bonds (distance) P-C4' energy: -43.882
flat angles C4'-P-C4' energy: -47.521
flat angles P-C4'-P energy: -37.721
tors. eta vs tors. theta energy: -51.859
Dist. restrs. and SS energy: 5.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 413
Temperature: 0.800000
Total energy: -1152.212722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.212722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.727112 (E_RNA)
where:
Base-Base interactions energy: -835.464
where: short stacking energy: -318.719
Base-Backbone interact. energy: 1.369
local terms energy: -318.632597
where:
bonds (distance) C4'-P energy: -63.178
bonds (distance) P-C4' energy: -60.765
flat angles C4'-P-C4' energy: -66.126
flat angles P-C4'-P energy: -40.980
tors. eta vs tors. theta energy: -87.583
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 413
Temperature: 0.861111
Total energy: -1123.733894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.733894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.114670 (E_RNA)
where:
Base-Base interactions energy: -795.945
where: short stacking energy: -302.733
Base-Backbone interact. energy: -0.395
local terms energy: -327.775051
where:
bonds (distance) C4'-P energy: -59.863
bonds (distance) P-C4' energy: -63.687
flat angles C4'-P-C4' energy: -74.418
flat angles P-C4'-P energy: -45.678
tors. eta vs tors. theta energy: -84.129
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: 3, replica: 5
=====================================
Write number: 413
Temperature: 0.922222
Total energy: -1107.637934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.637934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.926024 (E_RNA)
where:
Base-Base interactions energy: -790.951
where: short stacking energy: -303.754
Base-Backbone interact. energy: -1.000
local terms energy: -316.974787
where:
bonds (distance) C4'-P energy: -58.413
bonds (distance) P-C4' energy: -57.754
flat angles C4'-P-C4' energy: -67.905
flat angles P-C4'-P energy: -47.371
tors. eta vs tors. theta energy: -85.532
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 413
Temperature: 0.983333
Total energy: -1079.597894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.597894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.432788 (E_RNA)
where:
Base-Base interactions energy: -779.086
where: short stacking energy: -280.450
Base-Backbone interact. energy: 1.269
local terms energy: -302.616339
where:
bonds (distance) C4'-P energy: -62.409
bonds (distance) P-C4' energy: -54.199
flat angles C4'-P-C4' energy: -63.613
flat angles P-C4'-P energy: -47.670
tors. eta vs tors. theta energy: -74.725
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 413
Temperature: 1.044444
Total energy: -1042.533481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.533481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.737350 (E_RNA)
where:
Base-Base interactions energy: -746.292
where: short stacking energy: -278.037
Base-Backbone interact. energy: 0.047
local terms energy: -297.493161
where:
bonds (distance) C4'-P energy: -56.271
bonds (distance) P-C4' energy: -50.658
flat angles C4'-P-C4' energy: -70.933
flat angles P-C4'-P energy: -40.721
tors. eta vs tors. theta energy: -78.910
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: 6, replica: 2
=====================================
Write number: 413
Temperature: 1.105556
Total energy: -996.642941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.642941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.963679 (E_RNA)
where:
Base-Base interactions energy: -719.199
where: short stacking energy: -281.374
Base-Backbone interact. energy: 3.121
local terms energy: -281.885897
where:
bonds (distance) C4'-P energy: -50.961
bonds (distance) P-C4' energy: -54.415
flat angles C4'-P-C4' energy: -51.114
flat angles P-C4'-P energy: -45.188
tors. eta vs tors. theta energy: -80.209
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 413
Temperature: 1.166667
Total energy: -940.704189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.704189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.965471 (E_RNA)
where:
Base-Base interactions energy: -672.865
where: short stacking energy: -263.431
Base-Backbone interact. energy: -2.812
local terms energy: -267.288246
where:
bonds (distance) C4'-P energy: -42.600
bonds (distance) P-C4' energy: -52.441
flat angles C4'-P-C4' energy: -62.214
flat angles P-C4'-P energy: -32.173
tors. eta vs tors. theta energy: -77.861
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 413
Temperature: 1.227778
Total energy: -907.409498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.409498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.584627 (E_RNA)
where:
Base-Base interactions energy: -649.678
where: short stacking energy: -242.936
Base-Backbone interact. energy: -1.106
local terms energy: -258.800763
where:
bonds (distance) C4'-P energy: -52.382
bonds (distance) P-C4' energy: -47.902
flat angles C4'-P-C4' energy: -53.361
flat angles P-C4'-P energy: -31.742
tors. eta vs tors. theta energy: -73.414
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: 9, replica: 7
=====================================
Write number: 413
Temperature: 1.288889
Total energy: -871.378721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.378721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.096917 (E_RNA)
where:
Base-Base interactions energy: -609.050
where: short stacking energy: -227.422
Base-Backbone interact. energy: 0.847
local terms energy: -266.893430
where:
bonds (distance) C4'-P energy: -44.293
bonds (distance) P-C4' energy: -56.381
flat angles C4'-P-C4' energy: -59.433
flat angles P-C4'-P energy: -45.117
tors. eta vs tors. theta energy: -61.669
Dist. restrs. and SS energy: 3.718 (S_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: -826.296624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.296624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.786068 (E_RNA)
where:
Base-Base interactions energy: -600.280
where: short stacking energy: -225.801
Base-Backbone interact. energy: -2.746
local terms energy: -229.759828
where:
bonds (distance) C4'-P energy: -49.081
bonds (distance) P-C4' energy: -40.359
flat angles C4'-P-C4' energy: -49.807
flat angles P-C4'-P energy: -30.075
tors. eta vs tors. theta energy: -60.438
Dist. restrs. and SS energy: 6.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 414
Temperature: 0.800000
Total energy: -1154.465838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.465838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.865147 (E_RNA)
where:
Base-Base interactions energy: -837.290
where: short stacking energy: -316.346
Base-Backbone interact. energy: -1.251
local terms energy: -316.324942
where:
bonds (distance) C4'-P energy: -60.924
bonds (distance) P-C4' energy: -63.286
flat angles C4'-P-C4' energy: -69.850
flat angles P-C4'-P energy: -40.057
tors. eta vs tors. theta energy: -82.208
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: 6
=====================================
Write number: 414
Temperature: 0.861111
Total energy: -1114.690629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.690629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.082424 (E_RNA)
where:
Base-Base interactions energy: -815.606
where: short stacking energy: -316.203
Base-Backbone interact. energy: -0.440
local terms energy: -299.036165
where:
bonds (distance) C4'-P energy: -53.387
bonds (distance) P-C4' energy: -57.613
flat angles C4'-P-C4' energy: -62.261
flat angles P-C4'-P energy: -37.229
tors. eta vs tors. theta energy: -88.546
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: 9
=====================================
Write number: 414
Temperature: 0.922222
Total energy: -1083.845902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.845902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.411104 (E_RNA)
where:
Base-Base interactions energy: -785.686
where: short stacking energy: -289.677
Base-Backbone interact. energy: 5.257
local terms energy: -303.981648
where:
bonds (distance) C4'-P energy: -53.552
bonds (distance) P-C4' energy: -61.006
flat angles C4'-P-C4' energy: -65.538
flat angles P-C4'-P energy: -41.276
tors. eta vs tors. theta energy: -82.610
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 414
Temperature: 0.983333
Total energy: -1085.675376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.675376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.409071 (E_RNA)
where:
Base-Base interactions energy: -770.413
where: short stacking energy: -298.727
Base-Backbone interact. energy: -1.478
local terms energy: -314.518519
where:
bonds (distance) C4'-P energy: -60.023
bonds (distance) P-C4' energy: -55.237
flat angles C4'-P-C4' energy: -67.221
flat angles P-C4'-P energy: -45.996
tors. eta vs tors. theta energy: -86.041
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 414
Temperature: 1.044444
Total energy: -1026.948759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.948759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.537858 (E_RNA)
where:
Base-Base interactions energy: -744.997
where: short stacking energy: -285.890
Base-Backbone interact. energy: -3.027
local terms energy: -280.513509
where:
bonds (distance) C4'-P energy: -49.439
bonds (distance) P-C4' energy: -52.878
flat angles C4'-P-C4' energy: -58.833
flat angles P-C4'-P energy: -41.522
tors. eta vs tors. theta energy: -77.842
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: 2
=====================================
Write number: 414
Temperature: 1.105556
Total energy: -1028.141630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.141630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.219898 (E_RNA)
where:
Base-Base interactions energy: -743.386
where: short stacking energy: -283.523
Base-Backbone interact. energy: -1.508
local terms energy: -284.325739
where:
bonds (distance) C4'-P energy: -45.311
bonds (distance) P-C4' energy: -53.762
flat angles C4'-P-C4' energy: -56.259
flat angles P-C4'-P energy: -46.703
tors. eta vs tors. theta energy: -82.291
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 414
Temperature: 1.166667
Total energy: -949.548961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.548961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.799601 (E_RNA)
where:
Base-Base interactions energy: -669.063
where: short stacking energy: -256.328
Base-Backbone interact. energy: 0.839
local terms energy: -285.575442
where:
bonds (distance) C4'-P energy: -53.944
bonds (distance) P-C4' energy: -55.999
flat angles C4'-P-C4' energy: -58.739
flat angles P-C4'-P energy: -40.571
tors. eta vs tors. theta energy: -76.322
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: 8, replica: 3
=====================================
Write number: 414
Temperature: 1.227778
Total energy: -928.013355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.013355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.947625 (E_RNA)
where:
Base-Base interactions energy: -680.291
where: short stacking energy: -253.809
Base-Backbone interact. energy: 2.550
local terms energy: -253.205807
where:
bonds (distance) C4'-P energy: -38.356
bonds (distance) P-C4' energy: -38.253
flat angles C4'-P-C4' energy: -64.133
flat angles P-C4'-P energy: -45.292
tors. eta vs tors. theta energy: -67.171
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 414
Temperature: 1.288889
Total energy: -851.019035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.019035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.288138 (E_RNA)
where:
Base-Base interactions energy: -601.318
where: short stacking energy: -248.215
Base-Backbone interact. energy: -0.213
local terms energy: -259.757308
where:
bonds (distance) C4'-P energy: -44.851
bonds (distance) P-C4' energy: -54.449
flat angles C4'-P-C4' energy: -44.342
flat angles P-C4'-P energy: -38.805
tors. eta vs tors. theta energy: -77.310
Dist. restrs. and SS energy: 10.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -852.839933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.839933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.693729 (E_RNA)
where:
Base-Base interactions energy: -625.590
where: short stacking energy: -237.225
Base-Backbone interact. energy: 5.128
local terms energy: -235.231232
where:
bonds (distance) C4'-P energy: -47.060
bonds (distance) P-C4' energy: -36.934
flat angles C4'-P-C4' energy: -45.945
flat angles P-C4'-P energy: -41.023
tors. eta vs tors. theta energy: -64.269
Dist. restrs. and SS energy: 2.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 415
Temperature: 0.800000
Total energy: -1146.103895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.103895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.882401 (E_RNA)
where:
Base-Base interactions energy: -817.061
where: short stacking energy: -313.163
Base-Backbone interact. energy: -1.409
local terms energy: -328.412401
where:
bonds (distance) C4'-P energy: -63.005
bonds (distance) P-C4' energy: -61.460
flat angles C4'-P-C4' energy: -67.134
flat angles P-C4'-P energy: -52.977
tors. eta vs tors. theta energy: -83.836
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: 6
=====================================
Write number: 415
Temperature: 0.861111
Total energy: -1112.068290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.068290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.488732 (E_RNA)
where:
Base-Base interactions energy: -786.371
where: short stacking energy: -315.970
Base-Backbone interact. energy: 4.640
local terms energy: -330.757859
where:
bonds (distance) C4'-P energy: -63.549
bonds (distance) P-C4' energy: -56.781
flat angles C4'-P-C4' energy: -69.311
flat angles P-C4'-P energy: -50.609
tors. eta vs tors. theta energy: -90.509
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 415
Temperature: 0.922222
Total energy: -1074.731941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.731941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.071204 (E_RNA)
where:
Base-Base interactions energy: -797.197
where: short stacking energy: -299.135
Base-Backbone interact. energy: -1.354
local terms energy: -277.520407
where:
bonds (distance) C4'-P energy: -48.818
bonds (distance) P-C4' energy: -49.575
flat angles C4'-P-C4' energy: -63.655
flat angles P-C4'-P energy: -32.150
tors. eta vs tors. theta energy: -83.323
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 415
Temperature: 0.983333
Total energy: -1056.273848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.273848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.124417 (E_RNA)
where:
Base-Base interactions energy: -764.046
where: short stacking energy: -286.204
Base-Backbone interact. energy: -1.070
local terms energy: -292.008087
where:
bonds (distance) C4'-P energy: -55.705
bonds (distance) P-C4' energy: -58.228
flat angles C4'-P-C4' energy: -62.989
flat angles P-C4'-P energy: -39.745
tors. eta vs tors. theta energy: -75.341
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: 5
=====================================
Write number: 415
Temperature: 1.044444
Total energy: -1089.525406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.525406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.246288 (E_RNA)
where:
Base-Base interactions energy: -778.411
where: short stacking energy: -308.515
Base-Backbone interact. energy: 0.262
local terms energy: -312.097363
where:
bonds (distance) C4'-P energy: -49.477
bonds (distance) P-C4' energy: -62.827
flat angles C4'-P-C4' energy: -66.303
flat angles P-C4'-P energy: -45.155
tors. eta vs tors. theta energy: -88.335
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 415
Temperature: 1.105556
Total energy: -1020.842853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.842853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.572428 (E_RNA)
where:
Base-Base interactions energy: -729.426
where: short stacking energy: -267.101
Base-Backbone interact. energy: 0.881
local terms energy: -293.027446
where:
bonds (distance) C4'-P energy: -57.287
bonds (distance) P-C4' energy: -58.904
flat angles C4'-P-C4' energy: -58.444
flat angles P-C4'-P energy: -42.124
tors. eta vs tors. theta energy: -76.269
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: 1
=====================================
Write number: 415
Temperature: 1.166667
Total energy: -910.616219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.616219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.791663 (E_RNA)
where:
Base-Base interactions energy: -673.375
where: short stacking energy: -253.811
Base-Backbone interact. energy: -1.366
local terms energy: -242.050610
where:
bonds (distance) C4'-P energy: -43.800
bonds (distance) P-C4' energy: -48.530
flat angles C4'-P-C4' energy: -47.601
flat angles P-C4'-P energy: -39.793
tors. eta vs tors. theta energy: -62.327
Dist. restrs. and SS energy: 6.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 415
Temperature: 1.227778
Total energy: -941.224799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.224799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.727854 (E_RNA)
where:
Base-Base interactions energy: -675.591
where: short stacking energy: -252.690
Base-Backbone interact. energy: -1.999
local terms energy: -269.138020
where:
bonds (distance) C4'-P energy: -48.740
bonds (distance) P-C4' energy: -53.431
flat angles C4'-P-C4' energy: -60.105
flat angles P-C4'-P energy: -36.862
tors. eta vs tors. theta energy: -69.999
Dist. restrs. and SS energy: 5.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 415
Temperature: 1.288889
Total energy: -857.038844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.038844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.640520 (E_RNA)
where:
Base-Base interactions energy: -616.590
where: short stacking energy: -238.333
Base-Backbone interact. energy: -1.057
local terms energy: -241.993698
where:
bonds (distance) C4'-P energy: -50.097
bonds (distance) P-C4' energy: -44.267
flat angles C4'-P-C4' energy: -56.010
flat angles P-C4'-P energy: -25.584
tors. eta vs tors. theta energy: -66.036
Dist. restrs. and SS energy: 2.602 (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: 7
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -862.362556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.362556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.599613 (E_RNA)
where:
Base-Base interactions energy: -629.341
where: short stacking energy: -242.517
Base-Backbone interact. energy: 0.651
local terms energy: -240.909968
where:
bonds (distance) C4'-P energy: -45.490
bonds (distance) P-C4' energy: -46.640
flat angles C4'-P-C4' energy: -53.759
flat angles P-C4'-P energy: -34.025
tors. eta vs tors. theta energy: -60.996
Dist. restrs. and SS energy: 7.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 416
Temperature: 0.800000
Total energy: -1137.944301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.944301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.480635 (E_RNA)
where:
Base-Base interactions energy: -805.422
where: short stacking energy: -311.408
Base-Backbone interact. energy: -1.904
local terms energy: -331.154658
where:
bonds (distance) C4'-P energy: -63.704
bonds (distance) P-C4' energy: -69.742
flat angles C4'-P-C4' energy: -66.773
flat angles P-C4'-P energy: -44.545
tors. eta vs tors. theta energy: -86.392
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: 416
Temperature: 0.861111
Total energy: -1120.677838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.677838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.138411 (E_RNA)
where:
Base-Base interactions energy: -816.613
where: short stacking energy: -321.769
Base-Backbone interact. energy: -1.992
local terms energy: -302.533761
where:
bonds (distance) C4'-P energy: -56.534
bonds (distance) P-C4' energy: -47.927
flat angles C4'-P-C4' energy: -65.862
flat angles P-C4'-P energy: -45.887
tors. eta vs tors. theta energy: -86.324
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 416
Temperature: 0.922222
Total energy: -1081.923053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.923053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.625212 (E_RNA)
where:
Base-Base interactions energy: -781.521
where: short stacking energy: -305.153
Base-Backbone interact. energy: 0.693
local terms energy: -301.798045
where:
bonds (distance) C4'-P energy: -52.236
bonds (distance) P-C4' energy: -55.507
flat angles C4'-P-C4' energy: -63.377
flat angles P-C4'-P energy: -47.546
tors. eta vs tors. theta energy: -83.132
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 416
Temperature: 0.983333
Total energy: -1062.477334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.477334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.150385 (E_RNA)
where:
Base-Base interactions energy: -767.538
where: short stacking energy: -288.636
Base-Backbone interact. energy: 1.377
local terms energy: -296.989404
where:
bonds (distance) C4'-P energy: -58.345
bonds (distance) P-C4' energy: -54.234
flat angles C4'-P-C4' energy: -63.498
flat angles P-C4'-P energy: -49.112
tors. eta vs tors. theta energy: -71.799
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 416
Temperature: 1.044444
Total energy: -1063.712411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.712411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.716329 (E_RNA)
where:
Base-Base interactions energy: -771.896
where: short stacking energy: -282.359
Base-Backbone interact. energy: 0.285
local terms energy: -293.104708
where:
bonds (distance) C4'-P energy: -55.922
bonds (distance) P-C4' energy: -50.965
flat angles C4'-P-C4' energy: -62.465
flat angles P-C4'-P energy: -44.006
tors. eta vs tors. theta energy: -79.746
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: 2
=====================================
Write number: 416
Temperature: 1.105556
Total energy: -1015.294374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.294374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.073531 (E_RNA)
where:
Base-Base interactions energy: -733.704
where: short stacking energy: -282.348
Base-Backbone interact. energy: -0.673
local terms energy: -281.696244
where:
bonds (distance) C4'-P energy: -48.945
bonds (distance) P-C4' energy: -54.620
flat angles C4'-P-C4' energy: -60.925
flat angles P-C4'-P energy: -39.513
tors. eta vs tors. theta energy: -77.694
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: 7, replica: 1
=====================================
Write number: 416
Temperature: 1.166667
Total energy: -935.896070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.896070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.546142 (E_RNA)
where:
Base-Base interactions energy: -659.104
where: short stacking energy: -249.047
Base-Backbone interact. energy: 0.606
local terms energy: -282.048286
where:
bonds (distance) C4'-P energy: -51.550
bonds (distance) P-C4' energy: -57.140
flat angles C4'-P-C4' energy: -61.216
flat angles P-C4'-P energy: -37.904
tors. eta vs tors. theta energy: -74.239
Dist. restrs. and SS energy: 4.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 416
Temperature: 1.227778
Total energy: -926.341239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.341239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.163999 (E_RNA)
where:
Base-Base interactions energy: -683.078
where: short stacking energy: -248.689
Base-Backbone interact. energy: -1.353
local terms energy: -243.733864
where:
bonds (distance) C4'-P energy: -40.558
bonds (distance) P-C4' energy: -43.927
flat angles C4'-P-C4' energy: -50.986
flat angles P-C4'-P energy: -40.178
tors. eta vs tors. theta energy: -68.085
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 416
Temperature: 1.288889
Total energy: -858.593450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.593450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.777831 (E_RNA)
where:
Base-Base interactions energy: -629.501
where: short stacking energy: -238.774
Base-Backbone interact. energy: -1.646
local terms energy: -241.631538
where:
bonds (distance) C4'-P energy: -39.793
bonds (distance) P-C4' energy: -49.966
flat angles C4'-P-C4' energy: -55.972
flat angles P-C4'-P energy: -36.167
tors. eta vs tors. theta energy: -59.733
Dist. restrs. and SS energy: 14.184 (S_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: 416
Temperature: 1.350000
Total energy: -865.348225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.348225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.266741 (E_RNA)
where:
Base-Base interactions energy: -629.322
where: short stacking energy: -233.248
Base-Backbone interact. energy: 0.901
local terms energy: -239.845983
where:
bonds (distance) C4'-P energy: -45.832
bonds (distance) P-C4' energy: -46.196
flat angles C4'-P-C4' energy: -62.039
flat angles P-C4'-P energy: -26.394
tors. eta vs tors. theta energy: -59.385
Dist. restrs. and SS energy: 2.919 (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: 417
Temperature: 0.800000
Total energy: -1154.604300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.604300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.771773 (E_RNA)
where:
Base-Base interactions energy: -827.637
where: short stacking energy: -304.295
Base-Backbone interact. energy: -2.850
local terms energy: -324.285116
where:
bonds (distance) C4'-P energy: -61.285
bonds (distance) P-C4' energy: -63.382
flat angles C4'-P-C4' energy: -63.706
flat angles P-C4'-P energy: -50.446
tors. eta vs tors. theta energy: -85.466
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 417
Temperature: 0.861111
Total energy: -1137.376500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.376500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.789928 (E_RNA)
where:
Base-Base interactions energy: -813.217
where: short stacking energy: -327.504
Base-Backbone interact. energy: -1.184
local terms energy: -323.389166
where:
bonds (distance) C4'-P energy: -52.764
bonds (distance) P-C4' energy: -59.102
flat angles C4'-P-C4' energy: -70.291
flat angles P-C4'-P energy: -52.832
tors. eta vs tors. theta energy: -88.399
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: 9
=====================================
Write number: 417
Temperature: 0.922222
Total energy: -1084.910406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.910406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.519069 (E_RNA)
where:
Base-Base interactions energy: -794.108
where: short stacking energy: -302.547
Base-Backbone interact. energy: -0.059
local terms energy: -291.352247
where:
bonds (distance) C4'-P energy: -49.528
bonds (distance) P-C4' energy: -56.793
flat angles C4'-P-C4' energy: -67.593
flat angles P-C4'-P energy: -39.302
tors. eta vs tors. theta energy: -78.136
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 417
Temperature: 0.983333
Total energy: -1082.666608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.666608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.329460 (E_RNA)
where:
Base-Base interactions energy: -783.622
where: short stacking energy: -299.792
Base-Backbone interact. energy: -1.011
local terms energy: -298.696533
where:
bonds (distance) C4'-P energy: -56.143
bonds (distance) P-C4' energy: -60.680
flat angles C4'-P-C4' energy: -63.455
flat angles P-C4'-P energy: -34.495
tors. eta vs tors. theta energy: -83.923
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 417
Temperature: 1.044444
Total energy: -1032.132401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.132401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.099569 (E_RNA)
where:
Base-Base interactions energy: -735.431
where: short stacking energy: -269.020
Base-Backbone interact. energy: -1.376
local terms energy: -296.292381
where:
bonds (distance) C4'-P energy: -50.132
bonds (distance) P-C4' energy: -60.853
flat angles C4'-P-C4' energy: -57.748
flat angles P-C4'-P energy: -47.682
tors. eta vs tors. theta energy: -79.877
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: 6, replica: 1
=====================================
Write number: 417
Temperature: 1.105556
Total energy: -961.856666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.856666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.728084 (E_RNA)
where:
Base-Base interactions energy: -689.167
where: short stacking energy: -262.329
Base-Backbone interact. energy: 2.666
local terms energy: -280.226805
where:
bonds (distance) C4'-P energy: -52.814
bonds (distance) P-C4' energy: -59.522
flat angles C4'-P-C4' energy: -63.145
flat angles P-C4'-P energy: -33.585
tors. eta vs tors. theta energy: -71.161
Dist. restrs. and SS energy: 4.871 (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: 2
=====================================
Write number: 417
Temperature: 1.166667
Total energy: -975.283621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.283621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.148812 (E_RNA)
where:
Base-Base interactions energy: -730.961
where: short stacking energy: -288.526
Base-Backbone interact. energy: 3.235
local terms energy: -248.422712
where:
bonds (distance) C4'-P energy: -47.377
bonds (distance) P-C4' energy: -44.022
flat angles C4'-P-C4' energy: -49.358
flat angles P-C4'-P energy: -31.855
tors. eta vs tors. theta energy: -75.811
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 417
Temperature: 1.227778
Total energy: -928.732088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.732088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.094147 (E_RNA)
where:
Base-Base interactions energy: -681.876
where: short stacking energy: -245.481
Base-Backbone interact. energy: -2.022
local terms energy: -246.195861
where:
bonds (distance) C4'-P energy: -40.573
bonds (distance) P-C4' energy: -56.248
flat angles C4'-P-C4' energy: -51.692
flat angles P-C4'-P energy: -33.176
tors. eta vs tors. theta energy: -64.507
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: 9, replica: 8
=====================================
Write number: 417
Temperature: 1.288889
Total energy: -853.947563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.947563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.494392 (E_RNA)
where:
Base-Base interactions energy: -613.926
where: short stacking energy: -240.783
Base-Backbone interact. energy: 0.118
local terms energy: -245.686222
where:
bonds (distance) C4'-P energy: -36.409
bonds (distance) P-C4' energy: -49.898
flat angles C4'-P-C4' energy: -49.144
flat angles P-C4'-P energy: -35.271
tors. eta vs tors. theta energy: -74.963
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: 10, replica: 7
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -841.468355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.468355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.723069 (E_RNA)
where:
Base-Base interactions energy: -610.833
where: short stacking energy: -230.303
Base-Backbone interact. energy: -2.471
local terms energy: -233.419421
where:
bonds (distance) C4'-P energy: -39.488
bonds (distance) P-C4' energy: -51.488
flat angles C4'-P-C4' energy: -54.559
flat angles P-C4'-P energy: -28.984
tors. eta vs tors. theta energy: -58.899
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: 1, replica: 4
=====================================
Write number: 418
Temperature: 0.800000
Total energy: -1163.040614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.040614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.314360 (E_RNA)
where:
Base-Base interactions energy: -837.176
where: short stacking energy: -305.497
Base-Backbone interact. energy: -2.054
local terms energy: -324.084366
where:
bonds (distance) C4'-P energy: -66.180
bonds (distance) P-C4' energy: -66.702
flat angles C4'-P-C4' energy: -67.486
flat angles P-C4'-P energy: -41.023
tors. eta vs tors. theta energy: -82.693
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 418
Temperature: 0.861111
Total energy: -1118.285595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.285595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.988980 (E_RNA)
where:
Base-Base interactions energy: -790.534
where: short stacking energy: -315.046
Base-Backbone interact. energy: -1.325
local terms energy: -327.129819
where:
bonds (distance) C4'-P energy: -64.718
bonds (distance) P-C4' energy: -64.257
flat angles C4'-P-C4' energy: -68.518
flat angles P-C4'-P energy: -44.849
tors. eta vs tors. theta energy: -84.789
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: 9
=====================================
Write number: 418
Temperature: 0.922222
Total energy: -1071.804042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.804042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.662840 (E_RNA)
where:
Base-Base interactions energy: -769.567
where: short stacking energy: -299.076
Base-Backbone interact. energy: 5.760
local terms energy: -308.856355
where:
bonds (distance) C4'-P energy: -64.058
bonds (distance) P-C4' energy: -56.715
flat angles C4'-P-C4' energy: -60.843
flat angles P-C4'-P energy: -44.970
tors. eta vs tors. theta energy: -82.271
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 418
Temperature: 0.983333
Total energy: -1077.812626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.812626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.679902 (E_RNA)
where:
Base-Base interactions energy: -786.729
where: short stacking energy: -303.993
Base-Backbone interact. energy: -1.775
local terms energy: -290.175917
where:
bonds (distance) C4'-P energy: -58.540
bonds (distance) P-C4' energy: -60.885
flat angles C4'-P-C4' energy: -54.014
flat angles P-C4'-P energy: -34.706
tors. eta vs tors. theta energy: -82.032
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: 10
=====================================
Write number: 418
Temperature: 1.044444
Total energy: -1029.477757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.477757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.179122 (E_RNA)
where:
Base-Base interactions energy: -758.623
where: short stacking energy: -271.995
Base-Backbone interact. energy: 0.196
local terms energy: -271.752272
where:
bonds (distance) C4'-P energy: -50.695
bonds (distance) P-C4' energy: -52.192
flat angles C4'-P-C4' energy: -63.775
flat angles P-C4'-P energy: -32.741
tors. eta vs tors. theta energy: -72.349
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 418
Temperature: 1.105556
Total energy: -962.167814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.167814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.459298 (E_RNA)
where:
Base-Base interactions energy: -690.932
where: short stacking energy: -266.039
Base-Backbone interact. energy: -2.471
local terms energy: -275.055804
where:
bonds (distance) C4'-P energy: -55.061
bonds (distance) P-C4' energy: -57.560
flat angles C4'-P-C4' energy: -56.480
flat angles P-C4'-P energy: -36.098
tors. eta vs tors. theta energy: -69.857
Dist. restrs. and SS energy: 6.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 418
Temperature: 1.166667
Total energy: -974.925161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.925161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.413407 (E_RNA)
where:
Base-Base interactions energy: -706.024
where: short stacking energy: -275.017
Base-Backbone interact. energy: -0.282
local terms energy: -270.107994
where:
bonds (distance) C4'-P energy: -49.454
bonds (distance) P-C4' energy: -49.754
flat angles C4'-P-C4' energy: -64.295
flat angles P-C4'-P energy: -28.674
tors. eta vs tors. theta energy: -77.931
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 418
Temperature: 1.227778
Total energy: -922.583700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.583700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.725899 (E_RNA)
where:
Base-Base interactions energy: -686.841
where: short stacking energy: -255.045
Base-Backbone interact. energy: -0.593
local terms energy: -237.291673
where:
bonds (distance) C4'-P energy: -48.040
bonds (distance) P-C4' energy: -52.696
flat angles C4'-P-C4' energy: -47.616
flat angles P-C4'-P energy: -26.509
tors. eta vs tors. theta energy: -62.431
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 418
Temperature: 1.288889
Total energy: -908.480810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.480810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.749112 (E_RNA)
where:
Base-Base interactions energy: -676.494
where: short stacking energy: -261.654
Base-Backbone interact. energy: -1.905
local terms energy: -242.350193
where:
bonds (distance) C4'-P energy: -48.311
bonds (distance) P-C4' energy: -38.210
flat angles C4'-P-C4' energy: -57.936
flat angles P-C4'-P energy: -31.313
tors. eta vs tors. theta energy: -66.580
Dist. restrs. and SS energy: 12.268 (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: 8
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -817.800013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.800013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.855675 (E_RNA)
where:
Base-Base interactions energy: -603.207
where: short stacking energy: -236.829
Base-Backbone interact. energy: 0.776
local terms energy: -219.424380
where:
bonds (distance) C4'-P energy: -35.694
bonds (distance) P-C4' energy: -37.052
flat angles C4'-P-C4' energy: -54.144
flat angles P-C4'-P energy: -31.215
tors. eta vs tors. theta energy: -61.319
Dist. restrs. and SS energy: 4.056 (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: 4
=====================================
Write number: 419
Temperature: 0.800000
Total energy: -1167.693182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.693182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.425014 (E_RNA)
where:
Base-Base interactions energy: -848.172
where: short stacking energy: -313.855
Base-Backbone interact. energy: 2.059
local terms energy: -322.311946
where:
bonds (distance) C4'-P energy: -58.383
bonds (distance) P-C4' energy: -60.747
flat angles C4'-P-C4' energy: -72.164
flat angles P-C4'-P energy: -37.580
tors. eta vs tors. theta energy: -93.437
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: 6
=====================================
Write number: 419
Temperature: 0.861111
Total energy: -1121.957110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.957110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.754419 (E_RNA)
where:
Base-Base interactions energy: -810.170
where: short stacking energy: -313.005
Base-Backbone interact. energy: 0.927
local terms energy: -313.511534
where:
bonds (distance) C4'-P energy: -57.138
bonds (distance) P-C4' energy: -65.334
flat angles C4'-P-C4' energy: -66.495
flat angles P-C4'-P energy: -40.475
tors. eta vs tors. theta energy: -84.069
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: 9
=====================================
Write number: 419
Temperature: 0.922222
Total energy: -1074.717126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.717126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.629531 (E_RNA)
where:
Base-Base interactions energy: -757.496
where: short stacking energy: -295.903
Base-Backbone interact. energy: -1.316
local terms energy: -316.817033
where:
bonds (distance) C4'-P energy: -61.181
bonds (distance) P-C4' energy: -60.578
flat angles C4'-P-C4' energy: -60.814
flat angles P-C4'-P energy: -50.786
tors. eta vs tors. theta energy: -83.458
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: 4, replica: 5
=====================================
Write number: 419
Temperature: 0.983333
Total energy: -1084.606857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.606857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.057851 (E_RNA)
where:
Base-Base interactions energy: -769.185
where: short stacking energy: -300.440
Base-Backbone interact. energy: -1.060
local terms energy: -314.813128
where:
bonds (distance) C4'-P energy: -53.768
bonds (distance) P-C4' energy: -65.661
flat angles C4'-P-C4' energy: -70.277
flat angles P-C4'-P energy: -38.455
tors. eta vs tors. theta energy: -86.653
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 419
Temperature: 1.044444
Total energy: -1025.553464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.553464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.824113 (E_RNA)
where:
Base-Base interactions energy: -746.659
where: short stacking energy: -273.213
Base-Backbone interact. energy: -3.418
local terms energy: -276.746964
where:
bonds (distance) C4'-P energy: -60.480
bonds (distance) P-C4' energy: -63.484
flat angles C4'-P-C4' energy: -66.358
flat angles P-C4'-P energy: -16.505
tors. eta vs tors. theta energy: -69.920
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: 6, replica: 2
=====================================
Write number: 419
Temperature: 1.105556
Total energy: -1018.625966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.625966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.536123 (E_RNA)
where:
Base-Base interactions energy: -729.308
where: short stacking energy: -286.391
Base-Backbone interact. energy: -0.188
local terms energy: -292.039853
where:
bonds (distance) C4'-P energy: -59.461
bonds (distance) P-C4' energy: -44.918
flat angles C4'-P-C4' energy: -67.078
flat angles P-C4'-P energy: -39.756
tors. eta vs tors. theta energy: -80.826
Dist. restrs. and SS energy: 2.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 419
Temperature: 1.166667
Total energy: -932.395020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.395020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.416467 (E_RNA)
where:
Base-Base interactions energy: -656.063
where: short stacking energy: -255.657
Base-Backbone interact. energy: -0.727
local terms energy: -279.627118
where:
bonds (distance) C4'-P energy: -56.668
bonds (distance) P-C4' energy: -45.058
flat angles C4'-P-C4' energy: -71.692
flat angles P-C4'-P energy: -34.893
tors. eta vs tors. theta energy: -71.317
Dist. restrs. and SS energy: 4.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 419
Temperature: 1.227778
Total energy: -913.426454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.426454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.487280 (E_RNA)
where:
Base-Base interactions energy: -662.475
where: short stacking energy: -266.520
Base-Backbone interact. energy: -2.277
local terms energy: -251.735495
where:
bonds (distance) C4'-P energy: -44.385
bonds (distance) P-C4' energy: -43.787
flat angles C4'-P-C4' energy: -59.869
flat angles P-C4'-P energy: -34.738
tors. eta vs tors. theta energy: -68.956
Dist. restrs. and SS energy: 3.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 419
Temperature: 1.288889
Total energy: -901.498189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.498189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.227748 (E_RNA)
where:
Base-Base interactions energy: -659.242
where: short stacking energy: -242.327
Base-Backbone interact. energy: -0.265
local terms energy: -243.721382
where:
bonds (distance) C4'-P energy: -44.964
bonds (distance) P-C4' energy: -51.258
flat angles C4'-P-C4' energy: -57.988
flat angles P-C4'-P energy: -26.744
tors. eta vs tors. theta energy: -62.766
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -801.868132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.868132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.996930 (E_RNA)
where:
Base-Base interactions energy: -580.885
where: short stacking energy: -224.194
Base-Backbone interact. energy: -0.319
local terms energy: -237.793215
where:
bonds (distance) C4'-P energy: -49.692
bonds (distance) P-C4' energy: -48.344
flat angles C4'-P-C4' energy: -43.931
flat angles P-C4'-P energy: -32.139
tors. eta vs tors. theta energy: -63.687
Dist. restrs. and SS energy: 17.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 420
Temperature: 0.800000
Total energy: -1161.748094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.748094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.800841 (E_RNA)
where:
Base-Base interactions energy: -838.859
where: short stacking energy: -324.866
Base-Backbone interact. energy: -2.244
local terms energy: -321.697307
where:
bonds (distance) C4'-P energy: -58.063
bonds (distance) P-C4' energy: -64.698
flat angles C4'-P-C4' energy: -67.439
flat angles P-C4'-P energy: -42.632
tors. eta vs tors. theta energy: -88.865
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: 6
=====================================
Write number: 420
Temperature: 0.861111
Total energy: -1109.961575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.961575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.472000 (E_RNA)
where:
Base-Base interactions energy: -786.815
where: short stacking energy: -307.344
Base-Backbone interact. energy: -1.731
local terms energy: -321.925943
where:
bonds (distance) C4'-P energy: -62.491
bonds (distance) P-C4' energy: -51.218
flat angles C4'-P-C4' energy: -72.834
flat angles P-C4'-P energy: -46.701
tors. eta vs tors. theta energy: -88.683
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: 3, replica: 5
=====================================
Write number: 420
Temperature: 0.922222
Total energy: -1135.532800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.532800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.183578 (E_RNA)
where:
Base-Base interactions energy: -823.272
where: short stacking energy: -316.790
Base-Backbone interact. energy: 1.642
local terms energy: -314.553572
where:
bonds (distance) C4'-P energy: -61.311
bonds (distance) P-C4' energy: -58.169
flat angles C4'-P-C4' energy: -69.049
flat angles P-C4'-P energy: -40.246
tors. eta vs tors. theta energy: -85.779
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: 9
=====================================
Write number: 420
Temperature: 0.983333
Total energy: -1061.744195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.744195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.527041 (E_RNA)
where:
Base-Base interactions energy: -767.743
where: short stacking energy: -284.866
Base-Backbone interact. energy: 1.246
local terms energy: -296.029695
where:
bonds (distance) C4'-P energy: -54.052
bonds (distance) P-C4' energy: -57.151
flat angles C4'-P-C4' energy: -62.533
flat angles P-C4'-P energy: -42.060
tors. eta vs tors. theta energy: -80.233
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 420
Temperature: 1.044444
Total energy: -1044.117092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.117092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.082459 (E_RNA)
where:
Base-Base interactions energy: -752.842
where: short stacking energy: -285.520
Base-Backbone interact. energy: -2.698
local terms energy: -289.543061
where:
bonds (distance) C4'-P energy: -55.102
bonds (distance) P-C4' energy: -55.638
flat angles C4'-P-C4' energy: -59.794
flat angles P-C4'-P energy: -40.708
tors. eta vs tors. theta energy: -78.301
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 420
Temperature: 1.105556
Total energy: -1017.345107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.345107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.751804 (E_RNA)
where:
Base-Base interactions energy: -746.898
where: short stacking energy: -280.181
Base-Backbone interact. energy: 1.556
local terms energy: -273.409445
where:
bonds (distance) C4'-P energy: -45.611
bonds (distance) P-C4' energy: -51.104
flat angles C4'-P-C4' energy: -57.148
flat angles P-C4'-P energy: -45.091
tors. eta vs tors. theta energy: -74.455
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 420
Temperature: 1.166667
Total energy: -925.269229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.269229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.587729 (E_RNA)
where:
Base-Base interactions energy: -659.685
where: short stacking energy: -254.647
Base-Backbone interact. energy: -2.021
local terms energy: -268.882094
where:
bonds (distance) C4'-P energy: -50.133
bonds (distance) P-C4' energy: -48.042
flat angles C4'-P-C4' energy: -53.582
flat angles P-C4'-P energy: -41.419
tors. eta vs tors. theta energy: -75.706
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 420
Temperature: 1.227778
Total energy: -926.672894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.672894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.609245 (E_RNA)
where:
Base-Base interactions energy: -660.843
where: short stacking energy: -258.889
Base-Backbone interact. energy: -0.210
local terms energy: -270.555807
where:
bonds (distance) C4'-P energy: -46.367
bonds (distance) P-C4' energy: -52.509
flat angles C4'-P-C4' energy: -62.217
flat angles P-C4'-P energy: -37.820
tors. eta vs tors. theta energy: -71.643
Dist. restrs. and SS energy: 4.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 420
Temperature: 1.288889
Total energy: -926.473295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.473295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.095609 (E_RNA)
where:
Base-Base interactions energy: -680.482
where: short stacking energy: -246.145
Base-Backbone interact. energy: 6.721
local terms energy: -255.334229
where:
bonds (distance) C4'-P energy: -42.340
bonds (distance) P-C4' energy: -41.135
flat angles C4'-P-C4' energy: -54.953
flat angles P-C4'-P energy: -46.940
tors. eta vs tors. theta energy: -69.966
Dist. restrs. and SS energy: 2.622 (S_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: 420
Temperature: 1.350000
Total energy: -792.018372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.018372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.789889 (E_RNA)
where:
Base-Base interactions energy: -557.931
where: short stacking energy: -214.698
Base-Backbone interact. energy: -0.654
local terms energy: -244.204620
where:
bonds (distance) C4'-P energy: -52.301
bonds (distance) P-C4' energy: -55.311
flat angles C4'-P-C4' energy: -49.558
flat angles P-C4'-P energy: -36.014
tors. eta vs tors. theta energy: -51.022
Dist. restrs. and SS energy: 10.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 421
Temperature: 0.800000
Total energy: -1172.058630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.058630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.333600 (E_RNA)
where:
Base-Base interactions energy: -839.488
where: short stacking energy: -317.982
Base-Backbone interact. energy: -1.167
local terms energy: -331.679218
where:
bonds (distance) C4'-P energy: -62.473
bonds (distance) P-C4' energy: -66.799
flat angles C4'-P-C4' energy: -73.252
flat angles P-C4'-P energy: -45.233
tors. eta vs tors. theta energy: -83.922
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: 5
=====================================
Write number: 421
Temperature: 0.861111
Total energy: -1137.222163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.222163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.024498 (E_RNA)
where:
Base-Base interactions energy: -816.357
where: short stacking energy: -314.317
Base-Backbone interact. energy: -0.820
local terms energy: -320.847325
where:
bonds (distance) C4'-P energy: -56.935
bonds (distance) P-C4' energy: -57.906
flat angles C4'-P-C4' energy: -73.616
flat angles P-C4'-P energy: -43.143
tors. eta vs tors. theta energy: -89.248
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: 421
Temperature: 0.922222
Total energy: -1099.347041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.347041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.265431 (E_RNA)
where:
Base-Base interactions energy: -790.070
where: short stacking energy: -303.220
Base-Backbone interact. energy: 0.245
local terms energy: -310.440315
where:
bonds (distance) C4'-P energy: -57.556
bonds (distance) P-C4' energy: -59.359
flat angles C4'-P-C4' energy: -68.779
flat angles P-C4'-P energy: -38.116
tors. eta vs tors. theta energy: -86.630
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: 4, replica: 9
=====================================
Write number: 421
Temperature: 0.983333
Total energy: -1063.330947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.330947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.057299 (E_RNA)
where:
Base-Base interactions energy: -760.099
where: short stacking energy: -288.932
Base-Backbone interact. energy: -1.231
local terms energy: -302.727467
where:
bonds (distance) C4'-P energy: -53.521
bonds (distance) P-C4' energy: -55.414
flat angles C4'-P-C4' energy: -70.575
flat angles P-C4'-P energy: -39.992
tors. eta vs tors. theta energy: -83.225
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: 5, replica: 10
=====================================
Write number: 421
Temperature: 1.044444
Total energy: -1058.972170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.972170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.451190 (E_RNA)
where:
Base-Base interactions energy: -763.917
where: short stacking energy: -288.307
Base-Backbone interact. energy: -1.820
local terms energy: -293.714033
where:
bonds (distance) C4'-P energy: -53.533
bonds (distance) P-C4' energy: -62.779
flat angles C4'-P-C4' energy: -61.560
flat angles P-C4'-P energy: -40.227
tors. eta vs tors. theta energy: -75.615
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 421
Temperature: 1.105556
Total energy: -991.630332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.630332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.368455 (E_RNA)
where:
Base-Base interactions energy: -721.294
where: short stacking energy: -254.150
Base-Backbone interact. energy: -1.834
local terms energy: -270.240584
where:
bonds (distance) C4'-P energy: -49.097
bonds (distance) P-C4' energy: -54.601
flat angles C4'-P-C4' energy: -54.739
flat angles P-C4'-P energy: -37.962
tors. eta vs tors. theta energy: -73.842
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: 7, replica: 1
=====================================
Write number: 421
Temperature: 1.166667
Total energy: -939.046164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.046164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.242525 (E_RNA)
where:
Base-Base interactions energy: -689.127
where: short stacking energy: -262.083
Base-Backbone interact. energy: 3.822
local terms energy: -259.936572
where:
bonds (distance) C4'-P energy: -51.161
bonds (distance) P-C4' energy: -35.843
flat angles C4'-P-C4' energy: -57.244
flat angles P-C4'-P energy: -38.939
tors. eta vs tors. theta energy: -76.750
Dist. restrs. and SS energy: 6.196 (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: 7
=====================================
Write number: 421
Temperature: 1.227778
Total energy: -926.251599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.251599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.526925 (E_RNA)
where:
Base-Base interactions energy: -668.151
where: short stacking energy: -240.304
Base-Backbone interact. energy: 0.476
local terms energy: -262.851925
where:
bonds (distance) C4'-P energy: -43.285
bonds (distance) P-C4' energy: -45.743
flat angles C4'-P-C4' energy: -63.109
flat angles P-C4'-P energy: -42.640
tors. eta vs tors. theta energy: -68.075
Dist. restrs. and SS energy: 4.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 421
Temperature: 1.288889
Total energy: -881.576588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.576588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.038683 (E_RNA)
where:
Base-Base interactions energy: -652.874
where: short stacking energy: -247.238
Base-Backbone interact. energy: -0.230
local terms energy: -229.934802
where:
bonds (distance) C4'-P energy: -37.610
bonds (distance) P-C4' energy: -43.734
flat angles C4'-P-C4' energy: -50.662
flat angles P-C4'-P energy: -31.257
tors. eta vs tors. theta energy: -66.672
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: 10, replica: 8
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -851.632305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.632305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.504413 (E_RNA)
where:
Base-Base interactions energy: -614.011
where: short stacking energy: -249.787
Base-Backbone interact. energy: 0.463
local terms energy: -245.955897
where:
bonds (distance) C4'-P energy: -49.608
bonds (distance) P-C4' energy: -46.137
flat angles C4'-P-C4' energy: -55.029
flat angles P-C4'-P energy: -28.665
tors. eta vs tors. theta energy: -66.517
Dist. restrs. and SS energy: 7.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 422
Temperature: 0.800000
Total energy: -1158.897435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.897435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.456940 (E_RNA)
where:
Base-Base interactions energy: -834.751
where: short stacking energy: -315.811
Base-Backbone interact. energy: -1.685
local terms energy: -323.020952
where:
bonds (distance) C4'-P energy: -55.705
bonds (distance) P-C4' energy: -66.165
flat angles C4'-P-C4' energy: -69.549
flat angles P-C4'-P energy: -42.910
tors. eta vs tors. theta energy: -88.692
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: 5
=====================================
Write number: 422
Temperature: 0.861111
Total energy: -1133.609212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.609212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.902030 (E_RNA)
where:
Base-Base interactions energy: -815.416
where: short stacking energy: -308.354
Base-Backbone interact. energy: 0.631
local terms energy: -319.117213
where:
bonds (distance) C4'-P energy: -48.732
bonds (distance) P-C4' energy: -63.470
flat angles C4'-P-C4' energy: -66.289
flat angles P-C4'-P energy: -52.718
tors. eta vs tors. theta energy: -87.907
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 422
Temperature: 0.922222
Total energy: -1095.036302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.036302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.713996 (E_RNA)
where:
Base-Base interactions energy: -799.176
where: short stacking energy: -300.050
Base-Backbone interact. energy: 0.475
local terms energy: -297.013741
where:
bonds (distance) C4'-P energy: -58.427
bonds (distance) P-C4' energy: -59.481
flat angles C4'-P-C4' energy: -62.451
flat angles P-C4'-P energy: -34.790
tors. eta vs tors. theta energy: -81.864
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: 9
=====================================
Write number: 422
Temperature: 0.983333
Total energy: -1070.669558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.669558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.062417 (E_RNA)
where:
Base-Base interactions energy: -785.354
where: short stacking energy: -300.673
Base-Backbone interact. energy: 1.413
local terms energy: -287.121572
where:
bonds (distance) C4'-P energy: -59.694
bonds (distance) P-C4' energy: -53.636
flat angles C4'-P-C4' energy: -60.493
flat angles P-C4'-P energy: -31.789
tors. eta vs tors. theta energy: -81.510
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 422
Temperature: 1.044444
Total energy: -1051.302760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.302760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.078355 (E_RNA)
where:
Base-Base interactions energy: -768.565
where: short stacking energy: -300.156
Base-Backbone interact. energy: 1.188
local terms energy: -284.701369
where:
bonds (distance) C4'-P energy: -40.213
bonds (distance) P-C4' energy: -61.095
flat angles C4'-P-C4' energy: -63.391
flat angles P-C4'-P energy: -40.527
tors. eta vs tors. theta energy: -79.476
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: 2
=====================================
Write number: 422
Temperature: 1.105556
Total energy: -1020.622320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.622320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.481753 (E_RNA)
where:
Base-Base interactions energy: -728.166
where: short stacking energy: -273.855
Base-Backbone interact. energy: -3.132
local terms energy: -290.183483
where:
bonds (distance) C4'-P energy: -49.978
bonds (distance) P-C4' energy: -49.024
flat angles C4'-P-C4' energy: -64.736
flat angles P-C4'-P energy: -45.040
tors. eta vs tors. theta energy: -81.406
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: 7, replica: 7
=====================================
Write number: 422
Temperature: 1.166667
Total energy: -927.659488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.659488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.181160 (E_RNA)
where:
Base-Base interactions energy: -678.458
where: short stacking energy: -265.412
Base-Backbone interact. energy: -2.489
local terms energy: -251.235090
where:
bonds (distance) C4'-P energy: -50.264
bonds (distance) P-C4' energy: -43.475
flat angles C4'-P-C4' energy: -56.636
flat angles P-C4'-P energy: -34.966
tors. eta vs tors. theta energy: -65.893
Dist. restrs. and SS energy: 4.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 422
Temperature: 1.227778
Total energy: -888.424051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.424051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.748086 (E_RNA)
where:
Base-Base interactions energy: -653.489
where: short stacking energy: -258.726
Base-Backbone interact. energy: -0.567
local terms energy: -244.691631
where:
bonds (distance) C4'-P energy: -41.126
bonds (distance) P-C4' energy: -47.012
flat angles C4'-P-C4' energy: -56.940
flat angles P-C4'-P energy: -26.247
tors. eta vs tors. theta energy: -73.366
Dist. restrs. and SS energy: 10.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 422
Temperature: 1.288889
Total energy: -892.587763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.587763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.300785 (E_RNA)
where:
Base-Base interactions energy: -663.757
where: short stacking energy: -253.616
Base-Backbone interact. energy: -2.502
local terms energy: -230.042084
where:
bonds (distance) C4'-P energy: -49.936
bonds (distance) P-C4' energy: -40.580
flat angles C4'-P-C4' energy: -56.567
flat angles P-C4'-P energy: -13.561
tors. eta vs tors. theta energy: -69.397
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: 8
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -822.964657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.964657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.311476 (E_RNA)
where:
Base-Base interactions energy: -586.753
where: short stacking energy: -232.898
Base-Backbone interact. energy: 2.125
local terms energy: -248.683124
where:
bonds (distance) C4'-P energy: -55.464
bonds (distance) P-C4' energy: -49.141
flat angles C4'-P-C4' energy: -57.286
flat angles P-C4'-P energy: -30.438
tors. eta vs tors. theta energy: -56.354
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: 1, replica: 4
=====================================
Write number: 423
Temperature: 0.800000
Total energy: -1160.220154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.220154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.073162 (E_RNA)
where:
Base-Base interactions energy: -830.369
where: short stacking energy: -316.090
Base-Backbone interact. energy: -1.387
local terms energy: -329.317809
where:
bonds (distance) C4'-P energy: -63.880
bonds (distance) P-C4' energy: -62.747
flat angles C4'-P-C4' energy: -74.092
flat angles P-C4'-P energy: -40.279
tors. eta vs tors. theta energy: -88.318
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: 5
=====================================
Write number: 423
Temperature: 0.861111
Total energy: -1144.669639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.669639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.349746 (E_RNA)
where:
Base-Base interactions energy: -821.286
where: short stacking energy: -309.536
Base-Backbone interact. energy: -0.746
local terms energy: -323.317609
where:
bonds (distance) C4'-P energy: -61.034
bonds (distance) P-C4' energy: -62.147
flat angles C4'-P-C4' energy: -69.551
flat angles P-C4'-P energy: -42.109
tors. eta vs tors. theta energy: -88.477
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: 6
=====================================
Write number: 423
Temperature: 0.922222
Total energy: -1110.232770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.232770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.889244 (E_RNA)
where:
Base-Base interactions energy: -809.650
where: short stacking energy: -303.238
Base-Backbone interact. energy: 0.404
local terms energy: -301.642347
where:
bonds (distance) C4'-P energy: -57.316
bonds (distance) P-C4' energy: -59.599
flat angles C4'-P-C4' energy: -58.696
flat angles P-C4'-P energy: -40.688
tors. eta vs tors. theta energy: -85.343
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 423
Temperature: 0.983333
Total energy: -1065.952392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.952392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.651173 (E_RNA)
where:
Base-Base interactions energy: -759.648
where: short stacking energy: -282.581
Base-Backbone interact. energy: -3.745
local terms energy: -303.257836
where:
bonds (distance) C4'-P energy: -53.666
bonds (distance) P-C4' energy: -63.419
flat angles C4'-P-C4' energy: -64.794
flat angles P-C4'-P energy: -50.490
tors. eta vs tors. theta energy: -70.890
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: 9
=====================================
Write number: 423
Temperature: 1.044444
Total energy: -1055.582108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.582108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.275611 (E_RNA)
where:
Base-Base interactions energy: -759.849
where: short stacking energy: -290.446
Base-Backbone interact. energy: -0.432
local terms energy: -295.995102
where:
bonds (distance) C4'-P energy: -57.929
bonds (distance) P-C4' energy: -56.641
flat angles C4'-P-C4' energy: -63.468
flat angles P-C4'-P energy: -41.552
tors. eta vs tors. theta energy: -76.406
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 423
Temperature: 1.105556
Total energy: -1023.286026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.286026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.083246 (E_RNA)
where:
Base-Base interactions energy: -745.424
where: short stacking energy: -282.571
Base-Backbone interact. energy: -0.513
local terms energy: -278.146282
where:
bonds (distance) C4'-P energy: -45.055
bonds (distance) P-C4' energy: -50.536
flat angles C4'-P-C4' energy: -55.604
flat angles P-C4'-P energy: -47.908
tors. eta vs tors. theta energy: -79.042
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: 7, replica: 7
=====================================
Write number: 423
Temperature: 1.166667
Total energy: -936.166906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.166906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.399514 (E_RNA)
where:
Base-Base interactions energy: -671.123
where: short stacking energy: -254.994
Base-Backbone interact. energy: -2.086
local terms energy: -266.191052
where:
bonds (distance) C4'-P energy: -56.748
bonds (distance) P-C4' energy: -44.680
flat angles C4'-P-C4' energy: -57.027
flat angles P-C4'-P energy: -39.983
tors. eta vs tors. theta energy: -67.754
Dist. restrs. and SS energy: 3.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 423
Temperature: 1.227778
Total energy: -939.409083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.409083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.440236 (E_RNA)
where:
Base-Base interactions energy: -678.344
where: short stacking energy: -255.086
Base-Backbone interact. energy: -1.248
local terms energy: -263.848142
where:
bonds (distance) C4'-P energy: -52.364
bonds (distance) P-C4' energy: -45.072
flat angles C4'-P-C4' energy: -58.643
flat angles P-C4'-P energy: -36.492
tors. eta vs tors. theta energy: -71.278
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: 9, replica: 1
=====================================
Write number: 423
Temperature: 1.288889
Total energy: -869.374773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.374773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.027641 (E_RNA)
where:
Base-Base interactions energy: -635.242
where: short stacking energy: -244.124
Base-Backbone interact. energy: -1.164
local terms energy: -238.621894
where:
bonds (distance) C4'-P energy: -38.937
bonds (distance) P-C4' energy: -39.438
flat angles C4'-P-C4' energy: -53.167
flat angles P-C4'-P energy: -37.237
tors. eta vs tors. theta energy: -69.843
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: 10, replica: 8
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -831.302732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.302732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.458476 (E_RNA)
where:
Base-Base interactions energy: -596.746
where: short stacking energy: -240.265
Base-Backbone interact. energy: 1.350
local terms energy: -242.063052
where:
bonds (distance) C4'-P energy: -46.785
bonds (distance) P-C4' energy: -41.609
flat angles C4'-P-C4' energy: -57.312
flat angles P-C4'-P energy: -31.351
tors. eta vs tors. theta energy: -65.006
Dist. restrs. and SS energy: 6.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 424
Temperature: 0.800000
Total energy: -1165.234950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.234950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.771323 (E_RNA)
where:
Base-Base interactions energy: -838.803
where: short stacking energy: -327.988
Base-Backbone interact. energy: -0.929
local terms energy: -326.039726
where:
bonds (distance) C4'-P energy: -55.909
bonds (distance) P-C4' energy: -61.595
flat angles C4'-P-C4' energy: -71.928
flat angles P-C4'-P energy: -50.161
tors. eta vs tors. theta energy: -86.448
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: 5
=====================================
Write number: 424
Temperature: 0.861111
Total energy: -1135.474481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.474481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.761024 (E_RNA)
where:
Base-Base interactions energy: -813.251
where: short stacking energy: -314.573
Base-Backbone interact. energy: 0.193
local terms energy: -322.703391
where:
bonds (distance) C4'-P energy: -57.870
bonds (distance) P-C4' energy: -57.088
flat angles C4'-P-C4' energy: -70.227
flat angles P-C4'-P energy: -44.067
tors. eta vs tors. theta energy: -93.451
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: 424
Temperature: 0.922222
Total energy: -1105.276084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.276084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.400938 (E_RNA)
where:
Base-Base interactions energy: -806.556
where: short stacking energy: -309.719
Base-Backbone interact. energy: -1.707
local terms energy: -298.138856
where:
bonds (distance) C4'-P energy: -57.518
bonds (distance) P-C4' energy: -59.333
flat angles C4'-P-C4' energy: -64.164
flat angles P-C4'-P energy: -36.875
tors. eta vs tors. theta energy: -80.248
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: 4, replica: 10
=====================================
Write number: 424
Temperature: 0.983333
Total energy: -1069.128708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.128708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.047210 (E_RNA)
where:
Base-Base interactions energy: -775.154
where: short stacking energy: -297.088
Base-Backbone interact. energy: -0.607
local terms energy: -294.285930
where:
bonds (distance) C4'-P energy: -45.814
bonds (distance) P-C4' energy: -55.374
flat angles C4'-P-C4' energy: -65.294
flat angles P-C4'-P energy: -47.870
tors. eta vs tors. theta energy: -79.933
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: 5, replica: 9
=====================================
Write number: 424
Temperature: 1.044444
Total energy: -1048.851174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.851174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.203674 (E_RNA)
where:
Base-Base interactions energy: -762.100
where: short stacking energy: -287.354
Base-Backbone interact. energy: 1.811
local terms energy: -288.914734
where:
bonds (distance) C4'-P energy: -49.049
bonds (distance) P-C4' energy: -55.473
flat angles C4'-P-C4' energy: -68.948
flat angles P-C4'-P energy: -36.814
tors. eta vs tors. theta energy: -78.631
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 424
Temperature: 1.105556
Total energy: -999.623764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.623764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.757996 (E_RNA)
where:
Base-Base interactions energy: -713.449
where: short stacking energy: -256.396
Base-Backbone interact. energy: -0.767
local terms energy: -286.542497
where:
bonds (distance) C4'-P energy: -59.255
bonds (distance) P-C4' energy: -55.118
flat angles C4'-P-C4' energy: -61.936
flat angles P-C4'-P energy: -39.072
tors. eta vs tors. theta energy: -71.162
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 424
Temperature: 1.166667
Total energy: -949.215878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.215878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.449761 (E_RNA)
where:
Base-Base interactions energy: -667.966
where: short stacking energy: -264.534
Base-Backbone interact. energy: -0.966
local terms energy: -285.518208
where:
bonds (distance) C4'-P energy: -53.395
bonds (distance) P-C4' energy: -60.644
flat angles C4'-P-C4' energy: -54.192
flat angles P-C4'-P energy: -45.837
tors. eta vs tors. theta energy: -71.451
Dist. restrs. and SS energy: 5.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 424
Temperature: 1.227778
Total energy: -942.787523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.787523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.781984 (E_RNA)
where:
Base-Base interactions energy: -665.211
where: short stacking energy: -253.468
Base-Backbone interact. energy: -1.162
local terms energy: -279.409147
where:
bonds (distance) C4'-P energy: -55.019
bonds (distance) P-C4' energy: -53.638
flat angles C4'-P-C4' energy: -56.346
flat angles P-C4'-P energy: -42.778
tors. eta vs tors. theta energy: -71.628
Dist. restrs. and SS energy: 2.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 424
Temperature: 1.288889
Total energy: -871.345042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.345042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.921516 (E_RNA)
where:
Base-Base interactions energy: -639.432
where: short stacking energy: -244.145
Base-Backbone interact. energy: -1.811
local terms energy: -234.678538
where:
bonds (distance) C4'-P energy: -33.385
bonds (distance) P-C4' energy: -51.185
flat angles C4'-P-C4' energy: -45.162
flat angles P-C4'-P energy: -41.135
tors. eta vs tors. theta energy: -63.811
Dist. restrs. and SS energy: 4.576 (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: 8
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -832.123824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.123824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.969372 (E_RNA)
where:
Base-Base interactions energy: -598.222
where: short stacking energy: -232.429
Base-Backbone interact. energy: 0.538
local terms energy: -241.285495
where:
bonds (distance) C4'-P energy: -48.053
bonds (distance) P-C4' energy: -49.397
flat angles C4'-P-C4' energy: -55.190
flat angles P-C4'-P energy: -28.144
tors. eta vs tors. theta energy: -60.501
Dist. restrs. and SS energy: 6.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 425
Temperature: 0.800000
Total energy: -1149.253020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.253020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.485239 (E_RNA)
where:
Base-Base interactions energy: -835.528
where: short stacking energy: -323.626
Base-Backbone interact. energy: -0.377
local terms energy: -313.580819
where:
bonds (distance) C4'-P energy: -55.642
bonds (distance) P-C4' energy: -57.411
flat angles C4'-P-C4' energy: -68.106
flat angles P-C4'-P energy: -45.918
tors. eta vs tors. theta energy: -86.504
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 425
Temperature: 0.861111
Total energy: -1147.894784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.894784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.568690 (E_RNA)
where:
Base-Base interactions energy: -814.446
where: short stacking energy: -315.983
Base-Backbone interact. energy: -0.344
local terms energy: -333.779041
where:
bonds (distance) C4'-P energy: -64.039
bonds (distance) P-C4' energy: -67.168
flat angles C4'-P-C4' energy: -69.501
flat angles P-C4'-P energy: -42.907
tors. eta vs tors. theta energy: -90.164
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: 425
Temperature: 0.922222
Total energy: -1090.718249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.718249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.204678 (E_RNA)
where:
Base-Base interactions energy: -781.995
where: short stacking energy: -283.435
Base-Backbone interact. energy: -2.354
local terms energy: -306.855741
where:
bonds (distance) C4'-P energy: -53.008
bonds (distance) P-C4' energy: -64.083
flat angles C4'-P-C4' energy: -61.919
flat angles P-C4'-P energy: -46.994
tors. eta vs tors. theta energy: -80.852
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: 9
=====================================
Write number: 425
Temperature: 0.983333
Total energy: -1044.611399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.611399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.592191 (E_RNA)
where:
Base-Base interactions energy: -758.787
where: short stacking energy: -276.361
Base-Backbone interact. energy: -2.197
local terms energy: -284.608920
where:
bonds (distance) C4'-P energy: -52.307
bonds (distance) P-C4' energy: -57.737
flat angles C4'-P-C4' energy: -56.531
flat angles P-C4'-P energy: -41.886
tors. eta vs tors. theta energy: -76.148
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 425
Temperature: 1.044444
Total energy: -1035.221429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.221429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.486893 (E_RNA)
where:
Base-Base interactions energy: -728.011
where: short stacking energy: -277.175
Base-Backbone interact. energy: -0.634
local terms energy: -307.841325
where:
bonds (distance) C4'-P energy: -55.766
bonds (distance) P-C4' energy: -60.808
flat angles C4'-P-C4' energy: -66.256
flat angles P-C4'-P energy: -51.508
tors. eta vs tors. theta energy: -73.503
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: 6, replica: 2
=====================================
Write number: 425
Temperature: 1.105556
Total energy: -985.021797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.021797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.275715 (E_RNA)
where:
Base-Base interactions energy: -711.871
where: short stacking energy: -279.747
Base-Backbone interact. energy: 3.150
local terms energy: -277.555208
where:
bonds (distance) C4'-P energy: -55.180
bonds (distance) P-C4' energy: -54.871
flat angles C4'-P-C4' energy: -56.893
flat angles P-C4'-P energy: -34.249
tors. eta vs tors. theta energy: -76.362
Dist. restrs. and SS energy: 1.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 425
Temperature: 1.166667
Total energy: -929.722314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.722314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.775166 (E_RNA)
where:
Base-Base interactions energy: -675.203
where: short stacking energy: -261.061
Base-Backbone interact. energy: -3.494
local terms energy: -254.078092
where:
bonds (distance) C4'-P energy: -46.854
bonds (distance) P-C4' energy: -40.579
flat angles C4'-P-C4' energy: -60.588
flat angles P-C4'-P energy: -40.084
tors. eta vs tors. theta energy: -65.973
Dist. restrs. and SS energy: 3.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 425
Temperature: 1.227778
Total energy: -938.508394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.508394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.145755 (E_RNA)
where:
Base-Base interactions energy: -689.794
where: short stacking energy: -272.726
Base-Backbone interact. energy: -3.312
local terms energy: -248.039979
where:
bonds (distance) C4'-P energy: -51.073
bonds (distance) P-C4' energy: -46.340
flat angles C4'-P-C4' energy: -56.416
flat angles P-C4'-P energy: -19.626
tors. eta vs tors. theta energy: -74.585
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 425
Temperature: 1.288889
Total energy: -863.583842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.583842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.070674 (E_RNA)
where:
Base-Base interactions energy: -623.047
where: short stacking energy: -232.950
Base-Backbone interact. energy: 1.509
local terms energy: -245.533144
where:
bonds (distance) C4'-P energy: -46.920
bonds (distance) P-C4' energy: -45.732
flat angles C4'-P-C4' energy: -54.382
flat angles P-C4'-P energy: -36.302
tors. eta vs tors. theta energy: -62.197
Dist. restrs. and SS energy: 3.487 (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: 8
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -832.471201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.471201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.974403 (E_RNA)
where:
Base-Base interactions energy: -594.255
where: short stacking energy: -242.816
Base-Backbone interact. energy: 0.618
local terms energy: -242.337348
where:
bonds (distance) C4'-P energy: -50.350
bonds (distance) P-C4' energy: -43.390
flat angles C4'-P-C4' energy: -48.136
flat angles P-C4'-P energy: -30.102
tors. eta vs tors. theta energy: -70.358
Dist. restrs. and SS energy: 3.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 426
Temperature: 0.800000
Total energy: -1160.670450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.670450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.817694 (E_RNA)
where:
Base-Base interactions energy: -828.218
where: short stacking energy: -317.474
Base-Backbone interact. energy: -0.884
local terms energy: -331.715261
where:
bonds (distance) C4'-P energy: -63.218
bonds (distance) P-C4' energy: -63.386
flat angles C4'-P-C4' energy: -72.755
flat angles P-C4'-P energy: -45.928
tors. eta vs tors. theta energy: -86.428
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 426
Temperature: 0.861111
Total energy: -1129.171355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.171355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.397671 (E_RNA)
where:
Base-Base interactions energy: -820.205
where: short stacking energy: -314.399
Base-Backbone interact. energy: 0.550
local terms energy: -309.741987
where:
bonds (distance) C4'-P energy: -57.767
bonds (distance) P-C4' energy: -58.753
flat angles C4'-P-C4' energy: -69.170
flat angles P-C4'-P energy: -34.820
tors. eta vs tors. theta energy: -89.231
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 426
Temperature: 0.922222
Total energy: -1089.464697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.464697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.841636 (E_RNA)
where:
Base-Base interactions energy: -783.242
where: short stacking energy: -309.078
Base-Backbone interact. energy: -0.683
local terms energy: -305.916182
where:
bonds (distance) C4'-P energy: -56.695
bonds (distance) P-C4' energy: -52.926
flat angles C4'-P-C4' energy: -61.884
flat angles P-C4'-P energy: -47.469
tors. eta vs tors. theta energy: -86.942
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 426
Temperature: 0.983333
Total energy: -1066.220160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.220160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.958678 (E_RNA)
where:
Base-Base interactions energy: -764.687
where: short stacking energy: -294.925
Base-Backbone interact. energy: -4.356
local terms energy: -297.915841
where:
bonds (distance) C4'-P energy: -59.263
bonds (distance) P-C4' energy: -48.054
flat angles C4'-P-C4' energy: -68.198
flat angles P-C4'-P energy: -42.294
tors. eta vs tors. theta energy: -80.107
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 426
Temperature: 1.044444
Total energy: -1051.837397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.837397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.599030 (E_RNA)
where:
Base-Base interactions energy: -750.013
where: short stacking energy: -284.930
Base-Backbone interact. energy: -2.010
local terms energy: -300.575637
where:
bonds (distance) C4'-P energy: -51.295
bonds (distance) P-C4' energy: -62.607
flat angles C4'-P-C4' energy: -59.660
flat angles P-C4'-P energy: -47.123
tors. eta vs tors. theta energy: -79.890
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: 6, replica: 2
=====================================
Write number: 426
Temperature: 1.105556
Total energy: -1002.299081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.299081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.474994 (E_RNA)
where:
Base-Base interactions energy: -725.638
where: short stacking energy: -274.268
Base-Backbone interact. energy: -1.672
local terms energy: -280.165160
where:
bonds (distance) C4'-P energy: -51.366
bonds (distance) P-C4' energy: -43.275
flat angles C4'-P-C4' energy: -57.478
flat angles P-C4'-P energy: -51.021
tors. eta vs tors. theta energy: -77.026
Dist. restrs. and SS energy: 5.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 426
Temperature: 1.166667
Total energy: -960.588693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.588693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.205294 (E_RNA)
where:
Base-Base interactions energy: -684.792
where: short stacking energy: -269.486
Base-Backbone interact. energy: -3.468
local terms energy: -275.945561
where:
bonds (distance) C4'-P energy: -49.681
bonds (distance) P-C4' energy: -50.856
flat angles C4'-P-C4' energy: -65.248
flat angles P-C4'-P energy: -35.910
tors. eta vs tors. theta energy: -74.251
Dist. restrs. and SS energy: 3.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 426
Temperature: 1.227778
Total energy: -913.524207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.524207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.591616 (E_RNA)
where:
Base-Base interactions energy: -659.885
where: short stacking energy: -257.030
Base-Backbone interact. energy: 0.346
local terms energy: -256.052015
where:
bonds (distance) C4'-P energy: -50.301
bonds (distance) P-C4' energy: -49.736
flat angles C4'-P-C4' energy: -57.167
flat angles P-C4'-P energy: -24.706
tors. eta vs tors. theta energy: -74.142
Dist. restrs. and SS energy: 2.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 426
Temperature: 1.288889
Total energy: -889.403833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.403833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.501184 (E_RNA)
where:
Base-Base interactions energy: -644.925
where: short stacking energy: -246.246
Base-Backbone interact. energy: -0.992
local terms energy: -246.583842
where:
bonds (distance) C4'-P energy: -50.444
bonds (distance) P-C4' energy: -40.504
flat angles C4'-P-C4' energy: -56.838
flat angles P-C4'-P energy: -38.641
tors. eta vs tors. theta energy: -60.156
Dist. restrs. and SS energy: 3.097 (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: 426
Temperature: 1.350000
Total energy: -822.018111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.018111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.046286 (E_RNA)
where:
Base-Base interactions energy: -602.105
where: short stacking energy: -219.473
Base-Backbone interact. energy: -2.243
local terms energy: -225.698276
where:
bonds (distance) C4'-P energy: -41.123
bonds (distance) P-C4' energy: -38.130
flat angles C4'-P-C4' energy: -55.886
flat angles P-C4'-P energy: -27.963
tors. eta vs tors. theta energy: -62.596
Dist. restrs. and SS energy: 8.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 427
Temperature: 0.800000
Total energy: -1160.725697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.725697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.905634 (E_RNA)
where:
Base-Base interactions energy: -838.825
where: short stacking energy: -317.880
Base-Backbone interact. energy: -0.380
local terms energy: -321.700483
where:
bonds (distance) C4'-P energy: -64.584
bonds (distance) P-C4' energy: -57.376
flat angles C4'-P-C4' energy: -74.393
flat angles P-C4'-P energy: -40.673
tors. eta vs tors. theta energy: -84.674
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 427
Temperature: 0.861111
Total energy: -1127.931663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.931663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.234644 (E_RNA)
where:
Base-Base interactions energy: -814.839
where: short stacking energy: -299.784
Base-Backbone interact. energy: -0.625
local terms energy: -312.770663
where:
bonds (distance) C4'-P energy: -63.646
bonds (distance) P-C4' energy: -59.207
flat angles C4'-P-C4' energy: -63.128
flat angles P-C4'-P energy: -45.351
tors. eta vs tors. theta energy: -81.438
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 427
Temperature: 0.922222
Total energy: -1086.078345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.078345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.945253 (E_RNA)
where:
Base-Base interactions energy: -777.001
where: short stacking energy: -293.660
Base-Backbone interact. energy: -1.120
local terms energy: -308.824737
where:
bonds (distance) C4'-P energy: -57.199
bonds (distance) P-C4' energy: -55.187
flat angles C4'-P-C4' energy: -69.662
flat angles P-C4'-P energy: -46.870
tors. eta vs tors. theta energy: -79.907
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: 4, replica: 9
=====================================
Write number: 427
Temperature: 0.983333
Total energy: -1059.870766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.870766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.361436 (E_RNA)
where:
Base-Base interactions energy: -753.187
where: short stacking energy: -279.899
Base-Backbone interact. energy: -2.113
local terms energy: -305.061620
where:
bonds (distance) C4'-P energy: -58.284
bonds (distance) P-C4' energy: -59.739
flat angles C4'-P-C4' energy: -59.414
flat angles P-C4'-P energy: -43.669
tors. eta vs tors. theta energy: -83.956
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: 10
=====================================
Write number: 427
Temperature: 1.044444
Total energy: -1032.302924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.302924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.700744 (E_RNA)
where:
Base-Base interactions energy: -751.472
where: short stacking energy: -280.213
Base-Backbone interact. energy: 0.832
local terms energy: -282.061623
where:
bonds (distance) C4'-P energy: -53.004
bonds (distance) P-C4' energy: -55.262
flat angles C4'-P-C4' energy: -58.194
flat angles P-C4'-P energy: -40.707
tors. eta vs tors. theta energy: -74.895
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 427
Temperature: 1.105556
Total energy: -979.825895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.825895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.661443 (E_RNA)
where:
Base-Base interactions energy: -702.447
where: short stacking energy: -256.304
Base-Backbone interact. energy: -1.672
local terms energy: -278.542526
where:
bonds (distance) C4'-P energy: -53.979
bonds (distance) P-C4' energy: -59.553
flat angles C4'-P-C4' energy: -60.994
flat angles P-C4'-P energy: -32.158
tors. eta vs tors. theta energy: -71.858
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: 427
Temperature: 1.166667
Total energy: -948.393496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.393496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.613728 (E_RNA)
where:
Base-Base interactions energy: -685.625
where: short stacking energy: -264.856
Base-Backbone interact. energy: -0.505
local terms energy: -267.483523
where:
bonds (distance) C4'-P energy: -49.165
bonds (distance) P-C4' energy: -53.301
flat angles C4'-P-C4' energy: -59.229
flat angles P-C4'-P energy: -35.137
tors. eta vs tors. theta energy: -70.650
Dist. restrs. and SS energy: 5.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 427
Temperature: 1.227778
Total energy: -899.185199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.185199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.580508 (E_RNA)
where:
Base-Base interactions energy: -645.044
where: short stacking energy: -241.843
Base-Backbone interact. energy: -0.643
local terms energy: -256.892723
where:
bonds (distance) C4'-P energy: -49.097
bonds (distance) P-C4' energy: -49.774
flat angles C4'-P-C4' energy: -52.848
flat angles P-C4'-P energy: -36.655
tors. eta vs tors. theta energy: -68.518
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: 9, replica: 1
=====================================
Write number: 427
Temperature: 1.288889
Total energy: -886.701418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.701418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.763762 (E_RNA)
where:
Base-Base interactions energy: -658.162
where: short stacking energy: -257.554
Base-Backbone interact. energy: 8.474
local terms energy: -247.075572
where:
bonds (distance) C4'-P energy: -43.829
bonds (distance) P-C4' energy: -40.141
flat angles C4'-P-C4' energy: -55.349
flat angles P-C4'-P energy: -34.613
tors. eta vs tors. theta energy: -73.144
Dist. restrs. and SS energy: 10.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -823.751101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.751101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.160981 (E_RNA)
where:
Base-Base interactions energy: -598.006
where: short stacking energy: -228.708
Base-Backbone interact. energy: -2.143
local terms energy: -235.012419
where:
bonds (distance) C4'-P energy: -46.804
bonds (distance) P-C4' energy: -44.463
flat angles C4'-P-C4' energy: -45.433
flat angles P-C4'-P energy: -36.698
tors. eta vs tors. theta energy: -61.614
Dist. restrs. and SS energy: 11.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 428
Temperature: 0.800000
Total energy: -1169.434063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.434063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.581160 (E_RNA)
where:
Base-Base interactions energy: -837.309
where: short stacking energy: -322.685
Base-Backbone interact. energy: -0.324
local terms energy: -331.948408
where:
bonds (distance) C4'-P energy: -64.864
bonds (distance) P-C4' energy: -58.826
flat angles C4'-P-C4' energy: -74.207
flat angles P-C4'-P energy: -42.394
tors. eta vs tors. theta energy: -91.657
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 428
Temperature: 0.861111
Total energy: -1138.075634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.075634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.720772 (E_RNA)
where:
Base-Base interactions energy: -819.564
where: short stacking energy: -301.646
Base-Backbone interact. energy: -0.530
local terms energy: -318.626347
where:
bonds (distance) C4'-P energy: -57.702
bonds (distance) P-C4' energy: -53.337
flat angles C4'-P-C4' energy: -70.650
flat angles P-C4'-P energy: -48.111
tors. eta vs tors. theta energy: -88.826
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 428
Temperature: 0.922222
Total energy: -1083.754936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.754936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.699254 (E_RNA)
where:
Base-Base interactions energy: -786.714
where: short stacking energy: -297.395
Base-Backbone interact. energy: -3.313
local terms energy: -294.672357
where:
bonds (distance) C4'-P energy: -52.968
bonds (distance) P-C4' energy: -56.924
flat angles C4'-P-C4' energy: -71.318
flat angles P-C4'-P energy: -37.613
tors. eta vs tors. theta energy: -75.849
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 428
Temperature: 0.983333
Total energy: -1049.815408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.815408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.145384 (E_RNA)
where:
Base-Base interactions energy: -753.524
where: short stacking energy: -290.056
Base-Backbone interact. energy: -0.376
local terms energy: -297.246176
where:
bonds (distance) C4'-P energy: -59.714
bonds (distance) P-C4' energy: -57.456
flat angles C4'-P-C4' energy: -62.564
flat angles P-C4'-P energy: -35.538
tors. eta vs tors. theta energy: -81.973
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 428
Temperature: 1.044444
Total energy: -1017.599722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.599722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.940291 (E_RNA)
where:
Base-Base interactions energy: -746.070
where: short stacking energy: -277.515
Base-Backbone interact. energy: 0.241
local terms energy: -273.110894
where:
bonds (distance) C4'-P energy: -49.993
bonds (distance) P-C4' energy: -52.306
flat angles C4'-P-C4' energy: -63.498
flat angles P-C4'-P energy: -34.335
tors. eta vs tors. theta energy: -72.979
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: 6, replica: 2
=====================================
Write number: 428
Temperature: 1.105556
Total energy: -1003.872878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.872878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.046498 (E_RNA)
where:
Base-Base interactions energy: -722.587
where: short stacking energy: -268.151
Base-Backbone interact. energy: 0.118
local terms energy: -282.577019
where:
bonds (distance) C4'-P energy: -55.514
bonds (distance) P-C4' energy: -51.382
flat angles C4'-P-C4' energy: -68.699
flat angles P-C4'-P energy: -30.780
tors. eta vs tors. theta energy: -76.202
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: 7, replica: 7
=====================================
Write number: 428
Temperature: 1.166667
Total energy: -932.707893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.707893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.417576 (E_RNA)
where:
Base-Base interactions energy: -673.772
where: short stacking energy: -260.183
Base-Backbone interact. energy: 0.293
local terms energy: -263.938111
where:
bonds (distance) C4'-P energy: -49.106
bonds (distance) P-C4' energy: -43.721
flat angles C4'-P-C4' energy: -55.760
flat angles P-C4'-P energy: -43.044
tors. eta vs tors. theta energy: -72.307
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: 8, replica: 3
=====================================
Write number: 428
Temperature: 1.227778
Total energy: -912.119464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.119464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.218974 (E_RNA)
where:
Base-Base interactions energy: -669.872
where: short stacking energy: -251.185
Base-Backbone interact. energy: 4.436
local terms energy: -248.783736
where:
bonds (distance) C4'-P energy: -48.583
bonds (distance) P-C4' energy: -50.316
flat angles C4'-P-C4' energy: -48.820
flat angles P-C4'-P energy: -29.498
tors. eta vs tors. theta energy: -71.567
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: 9, replica: 1
=====================================
Write number: 428
Temperature: 1.288889
Total energy: -904.355039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.355039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.168286 (E_RNA)
where:
Base-Base interactions energy: -665.358
where: short stacking energy: -240.355
Base-Backbone interact. energy: 0.532
local terms energy: -241.341500
where:
bonds (distance) C4'-P energy: -39.334
bonds (distance) P-C4' energy: -45.855
flat angles C4'-P-C4' energy: -51.184
flat angles P-C4'-P energy: -36.631
tors. eta vs tors. theta energy: -68.338
Dist. restrs. and SS energy: 1.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -800.668537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.668537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.201701 (E_RNA)
where:
Base-Base interactions energy: -586.058
where: short stacking energy: -218.602
Base-Backbone interact. energy: 1.193
local terms energy: -227.337505
where:
bonds (distance) C4'-P energy: -42.700
bonds (distance) P-C4' energy: -42.692
flat angles C4'-P-C4' energy: -49.641
flat angles P-C4'-P energy: -37.501
tors. eta vs tors. theta energy: -54.804
Dist. restrs. and SS energy: 11.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 429
Temperature: 0.800000
Total energy: -1171.403390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.403390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.513067 (E_RNA)
where:
Base-Base interactions energy: -841.014
where: short stacking energy: -312.752
Base-Backbone interact. energy: -0.274
local terms energy: -330.225122
where:
bonds (distance) C4'-P energy: -55.428
bonds (distance) P-C4' energy: -63.860
flat angles C4'-P-C4' energy: -73.146
flat angles P-C4'-P energy: -47.877
tors. eta vs tors. theta energy: -89.913
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 429
Temperature: 0.861111
Total energy: -1138.091216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.091216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.564392 (E_RNA)
where:
Base-Base interactions energy: -823.400
where: short stacking energy: -309.243
Base-Backbone interact. energy: 4.111
local terms energy: -319.275074
where:
bonds (distance) C4'-P energy: -62.740
bonds (distance) P-C4' energy: -65.405
flat angles C4'-P-C4' energy: -64.959
flat angles P-C4'-P energy: -41.107
tors. eta vs tors. theta energy: -85.065
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: 3, replica: 6
=====================================
Write number: 429
Temperature: 0.922222
Total energy: -1095.057702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.057702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.016936 (E_RNA)
where:
Base-Base interactions energy: -785.465
where: short stacking energy: -299.234
Base-Backbone interact. energy: -1.382
local terms energy: -309.169672
where:
bonds (distance) C4'-P energy: -55.790
bonds (distance) P-C4' energy: -61.317
flat angles C4'-P-C4' energy: -63.835
flat angles P-C4'-P energy: -45.422
tors. eta vs tors. theta energy: -82.806
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: 9
=====================================
Write number: 429
Temperature: 0.983333
Total energy: -1062.179858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.179858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.456316 (E_RNA)
where:
Base-Base interactions energy: -763.517
where: short stacking energy: -295.126
Base-Backbone interact. energy: -0.343
local terms energy: -298.597135
where:
bonds (distance) C4'-P energy: -57.832
bonds (distance) P-C4' energy: -57.840
flat angles C4'-P-C4' energy: -63.272
flat angles P-C4'-P energy: -43.444
tors. eta vs tors. theta energy: -76.209
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: 5, replica: 10
=====================================
Write number: 429
Temperature: 1.044444
Total energy: -1019.505678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.505678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.924745 (E_RNA)
where:
Base-Base interactions energy: -737.523
where: short stacking energy: -288.788
Base-Backbone interact. energy: 0.195
local terms energy: -282.596108
where:
bonds (distance) C4'-P energy: -47.113
bonds (distance) P-C4' energy: -59.201
flat angles C4'-P-C4' energy: -58.190
flat angles P-C4'-P energy: -42.327
tors. eta vs tors. theta energy: -75.765
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 429
Temperature: 1.105556
Total energy: -997.076101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.076101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.585062 (E_RNA)
where:
Base-Base interactions energy: -721.619
where: short stacking energy: -268.525
Base-Backbone interact. energy: -1.320
local terms energy: -275.645742
where:
bonds (distance) C4'-P energy: -46.268
bonds (distance) P-C4' energy: -53.585
flat angles C4'-P-C4' energy: -61.692
flat angles P-C4'-P energy: -36.077
tors. eta vs tors. theta energy: -78.024
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: 7, replica: 7
=====================================
Write number: 429
Temperature: 1.166667
Total energy: -966.481631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.481631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.877396 (E_RNA)
where:
Base-Base interactions energy: -681.501
where: short stacking energy: -270.756
Base-Backbone interact. energy: 0.084
local terms energy: -287.459736
where:
bonds (distance) C4'-P energy: -68.992
bonds (distance) P-C4' energy: -49.581
flat angles C4'-P-C4' energy: -56.350
flat angles P-C4'-P energy: -43.246
tors. eta vs tors. theta energy: -69.291
Dist. restrs. and SS energy: 2.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 429
Temperature: 1.227778
Total energy: -902.066244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.066244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.460800 (E_RNA)
where:
Base-Base interactions energy: -633.414
where: short stacking energy: -239.816
Base-Backbone interact. energy: -0.528
local terms energy: -272.519289
where:
bonds (distance) C4'-P energy: -53.496
bonds (distance) P-C4' energy: -56.048
flat angles C4'-P-C4' energy: -65.149
flat angles P-C4'-P energy: -28.384
tors. eta vs tors. theta energy: -69.442
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: 9, replica: 3
=====================================
Write number: 429
Temperature: 1.288889
Total energy: -882.789099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.789099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.440209 (E_RNA)
where:
Base-Base interactions energy: -648.596
where: short stacking energy: -259.797
Base-Backbone interact. energy: -1.718
local terms energy: -239.126829
where:
bonds (distance) C4'-P energy: -43.640
bonds (distance) P-C4' energy: -39.863
flat angles C4'-P-C4' energy: -51.233
flat angles P-C4'-P energy: -36.229
tors. eta vs tors. theta energy: -68.161
Dist. restrs. and SS energy: 6.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -802.120609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.120609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.298963 (E_RNA)
where:
Base-Base interactions energy: -567.108
where: short stacking energy: -223.331
Base-Backbone interact. energy: -3.091
local terms energy: -241.100051
where:
bonds (distance) C4'-P energy: -45.285
bonds (distance) P-C4' energy: -45.661
flat angles C4'-P-C4' energy: -55.500
flat angles P-C4'-P energy: -30.986
tors. eta vs tors. theta energy: -63.668
Dist. restrs. and SS energy: 9.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 430
Temperature: 0.800000
Total energy: -1172.501829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.501829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.028558 (E_RNA)
where:
Base-Base interactions energy: -842.954
where: short stacking energy: -321.208
Base-Backbone interact. energy: 0.142
local terms energy: -330.216159
where:
bonds (distance) C4'-P energy: -55.637
bonds (distance) P-C4' energy: -57.278
flat angles C4'-P-C4' energy: -71.956
flat angles P-C4'-P energy: -55.496
tors. eta vs tors. theta energy: -89.850
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: 430
Temperature: 0.861111
Total energy: -1146.337666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.337666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.219866 (E_RNA)
where:
Base-Base interactions energy: -817.461
where: short stacking energy: -302.038
Base-Backbone interact. energy: -0.342
local terms energy: -329.416982
where:
bonds (distance) C4'-P energy: -66.386
bonds (distance) P-C4' energy: -63.729
flat angles C4'-P-C4' energy: -69.936
flat angles P-C4'-P energy: -42.134
tors. eta vs tors. theta energy: -87.231
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 430
Temperature: 0.922222
Total energy: -1092.253638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.253638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.866673 (E_RNA)
where:
Base-Base interactions energy: -774.752
where: short stacking energy: -305.682
Base-Backbone interact. energy: -0.559
local terms energy: -317.555232
where:
bonds (distance) C4'-P energy: -57.703
bonds (distance) P-C4' energy: -53.786
flat angles C4'-P-C4' energy: -73.300
flat angles P-C4'-P energy: -50.535
tors. eta vs tors. theta energy: -82.231
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: 4, replica: 9
=====================================
Write number: 430
Temperature: 0.983333
Total energy: -1056.314004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.314004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.578974 (E_RNA)
where:
Base-Base interactions energy: -764.389
where: short stacking energy: -290.876
Base-Backbone interact. energy: 3.388
local terms energy: -296.577382
where:
bonds (distance) C4'-P energy: -47.153
bonds (distance) P-C4' energy: -53.176
flat angles C4'-P-C4' energy: -66.974
flat angles P-C4'-P energy: -43.315
tors. eta vs tors. theta energy: -85.960
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: 5, replica: 10
=====================================
Write number: 430
Temperature: 1.044444
Total energy: -1028.031272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.031272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.310733 (E_RNA)
where:
Base-Base interactions energy: -748.505
where: short stacking energy: -276.177
Base-Backbone interact. energy: -1.313
local terms energy: -279.493207
where:
bonds (distance) C4'-P energy: -61.718
bonds (distance) P-C4' energy: -46.502
flat angles C4'-P-C4' energy: -60.814
flat angles P-C4'-P energy: -31.721
tors. eta vs tors. theta energy: -78.739
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: 6, replica: 2
=====================================
Write number: 430
Temperature: 1.105556
Total energy: -992.386349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.386349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.574849 (E_RNA)
where:
Base-Base interactions energy: -726.491
where: short stacking energy: -267.704
Base-Backbone interact. energy: 2.416
local terms energy: -270.500132
where:
bonds (distance) C4'-P energy: -46.668
bonds (distance) P-C4' energy: -46.144
flat angles C4'-P-C4' energy: -62.963
flat angles P-C4'-P energy: -36.665
tors. eta vs tors. theta energy: -78.059
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 430
Temperature: 1.166667
Total energy: -931.553405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.553405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.324737 (E_RNA)
where:
Base-Base interactions energy: -661.797
where: short stacking energy: -244.808
Base-Backbone interact. energy: -1.059
local terms energy: -274.469469
where:
bonds (distance) C4'-P energy: -47.148
bonds (distance) P-C4' energy: -59.989
flat angles C4'-P-C4' energy: -57.473
flat angles P-C4'-P energy: -37.038
tors. eta vs tors. theta energy: -72.822
Dist. restrs. and SS energy: 5.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 430
Temperature: 1.227778
Total energy: -935.079032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.079032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.829268 (E_RNA)
where:
Base-Base interactions energy: -683.871
where: short stacking energy: -262.019
Base-Backbone interact. energy: 0.628
local terms energy: -253.586238
where:
bonds (distance) C4'-P energy: -54.027
bonds (distance) P-C4' energy: -43.726
flat angles C4'-P-C4' energy: -57.436
flat angles P-C4'-P energy: -34.020
tors. eta vs tors. theta energy: -64.378
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 430
Temperature: 1.288889
Total energy: -896.327512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.327512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.317403 (E_RNA)
where:
Base-Base interactions energy: -656.691
where: short stacking energy: -246.603
Base-Backbone interact. energy: 2.343
local terms energy: -249.969603
where:
bonds (distance) C4'-P energy: -41.836
bonds (distance) P-C4' energy: -44.239
flat angles C4'-P-C4' energy: -62.381
flat angles P-C4'-P energy: -34.993
tors. eta vs tors. theta energy: -66.521
Dist. restrs. and SS energy: 7.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -807.800265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.800265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.199375 (E_RNA)
where:
Base-Base interactions energy: -567.261
where: short stacking energy: -231.258
Base-Backbone interact. energy: 0.465
local terms energy: -259.403200
where:
bonds (distance) C4'-P energy: -48.743
bonds (distance) P-C4' energy: -53.310
flat angles C4'-P-C4' energy: -54.649
flat angles P-C4'-P energy: -34.305
tors. eta vs tors. theta energy: -68.396
Dist. restrs. and SS energy: 18.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 431
Temperature: 0.800000
Total energy: -1156.022176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.022176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.471790 (E_RNA)
where:
Base-Base interactions energy: -825.104
where: short stacking energy: -318.204
Base-Backbone interact. energy: -0.621
local terms energy: -330.746026
where:
bonds (distance) C4'-P energy: -63.143
bonds (distance) P-C4' energy: -66.098
flat angles C4'-P-C4' energy: -72.560
flat angles P-C4'-P energy: -44.985
tors. eta vs tors. theta energy: -83.961
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 431
Temperature: 0.861111
Total energy: -1130.493415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.493415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.353673 (E_RNA)
where:
Base-Base interactions energy: -814.682
where: short stacking energy: -304.880
Base-Backbone interact. energy: 0.135
local terms energy: -316.806545
where:
bonds (distance) C4'-P energy: -61.634
bonds (distance) P-C4' energy: -59.779
flat angles C4'-P-C4' energy: -65.030
flat angles P-C4'-P energy: -45.296
tors. eta vs tors. theta energy: -85.068
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 431
Temperature: 0.922222
Total energy: -1098.331328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.331328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.489811 (E_RNA)
where:
Base-Base interactions energy: -785.458
where: short stacking energy: -304.919
Base-Backbone interact. energy: -1.604
local terms energy: -312.428371
where:
bonds (distance) C4'-P energy: -57.101
bonds (distance) P-C4' energy: -59.903
flat angles C4'-P-C4' energy: -58.498
flat angles P-C4'-P energy: -51.725
tors. eta vs tors. theta energy: -85.201
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: 4, replica: 9
=====================================
Write number: 431
Temperature: 0.983333
Total energy: -1098.207646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.207646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.698221 (E_RNA)
where:
Base-Base interactions energy: -791.517
where: short stacking energy: -283.909
Base-Backbone interact. energy: 0.882
local terms energy: -308.063244
where:
bonds (distance) C4'-P energy: -65.013
bonds (distance) P-C4' energy: -54.967
flat angles C4'-P-C4' energy: -62.726
flat angles P-C4'-P energy: -47.279
tors. eta vs tors. theta energy: -78.079
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: 10
=====================================
Write number: 431
Temperature: 1.044444
Total energy: -1037.839027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.839027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.292575 (E_RNA)
where:
Base-Base interactions energy: -752.109
where: short stacking energy: -283.309
Base-Backbone interact. energy: -1.868
local terms energy: -284.316367
where:
bonds (distance) C4'-P energy: -55.328
bonds (distance) P-C4' energy: -49.113
flat angles C4'-P-C4' energy: -59.240
flat angles P-C4'-P energy: -44.030
tors. eta vs tors. theta energy: -76.606
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 431
Temperature: 1.105556
Total energy: -1010.887673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.887673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.071396 (E_RNA)
where:
Base-Base interactions energy: -731.720
where: short stacking energy: -286.992
Base-Backbone interact. energy: -2.630
local terms energy: -278.721590
where:
bonds (distance) C4'-P energy: -45.787
bonds (distance) P-C4' energy: -50.808
flat angles C4'-P-C4' energy: -66.848
flat angles P-C4'-P energy: -39.158
tors. eta vs tors. theta energy: -76.121
Dist. restrs. and SS energy: 2.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 431
Temperature: 1.166667
Total energy: -917.012891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.012891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.315680 (E_RNA)
where:
Base-Base interactions energy: -677.981
where: short stacking energy: -256.190
Base-Backbone interact. energy: -1.321
local terms energy: -242.013312
where:
bonds (distance) C4'-P energy: -38.327
bonds (distance) P-C4' energy: -53.734
flat angles C4'-P-C4' energy: -60.836
flat angles P-C4'-P energy: -17.218
tors. eta vs tors. theta energy: -71.898
Dist. restrs. and SS energy: 4.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 431
Temperature: 1.227778
Total energy: -922.000846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.000846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.323880 (E_RNA)
where:
Base-Base interactions energy: -654.033
where: short stacking energy: -242.005
Base-Backbone interact. energy: -0.700
local terms energy: -272.591194
where:
bonds (distance) C4'-P energy: -55.309
bonds (distance) P-C4' energy: -51.222
flat angles C4'-P-C4' energy: -55.553
flat angles P-C4'-P energy: -38.194
tors. eta vs tors. theta energy: -72.312
Dist. restrs. and SS energy: 5.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 431
Temperature: 1.288889
Total energy: -862.182244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.182244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.485009 (E_RNA)
where:
Base-Base interactions energy: -617.936
where: short stacking energy: -241.546
Base-Backbone interact. energy: -1.620
local terms energy: -249.929095
where:
bonds (distance) C4'-P energy: -46.570
bonds (distance) P-C4' energy: -55.483
flat angles C4'-P-C4' energy: -54.331
flat angles P-C4'-P energy: -35.757
tors. eta vs tors. theta energy: -57.788
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: 431
Temperature: 1.350000
Total energy: -845.195283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.195283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.662063 (E_RNA)
where:
Base-Base interactions energy: -607.303
where: short stacking energy: -241.490
Base-Backbone interact. energy: 0.278
local terms energy: -245.637066
where:
bonds (distance) C4'-P energy: -38.813
bonds (distance) P-C4' energy: -55.020
flat angles C4'-P-C4' energy: -56.606
flat angles P-C4'-P energy: -33.269
tors. eta vs tors. theta energy: -61.929
Dist. restrs. and SS energy: 7.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 432
Temperature: 0.800000
Total energy: -1157.604290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.604290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.382290 (E_RNA)
where:
Base-Base interactions energy: -825.511
where: short stacking energy: -312.069
Base-Backbone interact. energy: -0.624
local terms energy: -332.246730
where:
bonds (distance) C4'-P energy: -61.379
bonds (distance) P-C4' energy: -66.781
flat angles C4'-P-C4' energy: -69.285
flat angles P-C4'-P energy: -47.833
tors. eta vs tors. theta energy: -86.970
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 432
Temperature: 0.861111
Total energy: -1140.188302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.188302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.876384 (E_RNA)
where:
Base-Base interactions energy: -822.143
where: short stacking energy: -311.830
Base-Backbone interact. energy: -2.472
local terms energy: -316.261091
where:
bonds (distance) C4'-P energy: -50.390
bonds (distance) P-C4' energy: -67.409
flat angles C4'-P-C4' energy: -67.953
flat angles P-C4'-P energy: -44.567
tors. eta vs tors. theta energy: -85.942
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: 3, replica: 9
=====================================
Write number: 432
Temperature: 0.922222
Total energy: -1103.993461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.993461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.058157 (E_RNA)
where:
Base-Base interactions energy: -789.992
where: short stacking energy: -292.359
Base-Backbone interact. energy: -1.186
local terms energy: -313.879844
where:
bonds (distance) C4'-P energy: -59.768
bonds (distance) P-C4' energy: -65.181
flat angles C4'-P-C4' energy: -68.153
flat angles P-C4'-P energy: -42.375
tors. eta vs tors. theta energy: -78.403
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: 6
=====================================
Write number: 432
Temperature: 0.983333
Total energy: -1055.524279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.524279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.667284 (E_RNA)
where:
Base-Base interactions energy: -770.663
where: short stacking energy: -291.190
Base-Backbone interact. energy: -0.259
local terms energy: -285.745749
where:
bonds (distance) C4'-P energy: -56.923
bonds (distance) P-C4' energy: -42.742
flat angles C4'-P-C4' energy: -59.848
flat angles P-C4'-P energy: -40.225
tors. eta vs tors. theta energy: -86.008
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: 10
=====================================
Write number: 432
Temperature: 1.044444
Total energy: -1032.066564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.066564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.723419 (E_RNA)
where:
Base-Base interactions energy: -736.563
where: short stacking energy: -280.395
Base-Backbone interact. energy: -0.337
local terms energy: -295.823054
where:
bonds (distance) C4'-P energy: -59.426
bonds (distance) P-C4' energy: -52.790
flat angles C4'-P-C4' energy: -65.657
flat angles P-C4'-P energy: -41.964
tors. eta vs tors. theta energy: -75.986
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 432
Temperature: 1.105556
Total energy: -995.740806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.740806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.372058 (E_RNA)
where:
Base-Base interactions energy: -717.113
where: short stacking energy: -276.817
Base-Backbone interact. energy: -0.493
local terms energy: -281.766269
where:
bonds (distance) C4'-P energy: -49.125
bonds (distance) P-C4' energy: -52.901
flat angles C4'-P-C4' energy: -61.442
flat angles P-C4'-P energy: -38.747
tors. eta vs tors. theta energy: -79.552
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: 7, replica: 7
=====================================
Write number: 432
Temperature: 1.166667
Total energy: -935.960601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.960601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.634500 (E_RNA)
where:
Base-Base interactions energy: -687.540
where: short stacking energy: -250.208
Base-Backbone interact. energy: -0.069
local terms energy: -251.025856
where:
bonds (distance) C4'-P energy: -36.186
bonds (distance) P-C4' energy: -44.323
flat angles C4'-P-C4' energy: -54.480
flat angles P-C4'-P energy: -43.000
tors. eta vs tors. theta energy: -73.036
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: 8, replica: 1
=====================================
Write number: 432
Temperature: 1.227778
Total energy: -928.635122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.635122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.080776 (E_RNA)
where:
Base-Base interactions energy: -662.270
where: short stacking energy: -250.007
Base-Backbone interact. energy: 0.292
local terms energy: -268.103236
where:
bonds (distance) C4'-P energy: -53.241
bonds (distance) P-C4' energy: -41.354
flat angles C4'-P-C4' energy: -64.290
flat angles P-C4'-P energy: -36.065
tors. eta vs tors. theta energy: -73.154
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: 9, replica: 3
=====================================
Write number: 432
Temperature: 1.288889
Total energy: -910.784791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.784791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.449439 (E_RNA)
where:
Base-Base interactions energy: -661.289
where: short stacking energy: -252.503
Base-Backbone interact. energy: -0.658
local terms energy: -256.502092
where:
bonds (distance) C4'-P energy: -43.068
bonds (distance) P-C4' energy: -47.140
flat angles C4'-P-C4' energy: -60.947
flat angles P-C4'-P energy: -30.080
tors. eta vs tors. theta energy: -75.267
Dist. restrs. and SS energy: 7.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -826.751873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.751873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.321584 (E_RNA)
where:
Base-Base interactions energy: -612.179
where: short stacking energy: -232.505
Base-Backbone interact. energy: -0.394
local terms energy: -225.748453
where:
bonds (distance) C4'-P energy: -38.872
bonds (distance) P-C4' energy: -41.762
flat angles C4'-P-C4' energy: -55.575
flat angles P-C4'-P energy: -33.358
tors. eta vs tors. theta energy: -56.181
Dist. restrs. and SS energy: 11.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 433
Temperature: 0.800000
Total energy: -1155.728096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.728096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.948206 (E_RNA)
where:
Base-Base interactions energy: -819.714
where: short stacking energy: -312.172
Base-Backbone interact. energy: -0.406
local terms energy: -335.827939
where:
bonds (distance) C4'-P energy: -64.003
bonds (distance) P-C4' energy: -64.836
flat angles C4'-P-C4' energy: -66.016
flat angles P-C4'-P energy: -49.143
tors. eta vs tors. theta energy: -91.830
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 433
Temperature: 0.861111
Total energy: -1123.086824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.086824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.043054 (E_RNA)
where:
Base-Base interactions energy: -817.505
where: short stacking energy: -306.554
Base-Backbone interact. energy: -0.076
local terms energy: -306.462437
where:
bonds (distance) C4'-P energy: -53.302
bonds (distance) P-C4' energy: -54.026
flat angles C4'-P-C4' energy: -67.531
flat angles P-C4'-P energy: -41.512
tors. eta vs tors. theta energy: -90.092
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: 3, replica: 9
=====================================
Write number: 433
Temperature: 0.922222
Total energy: -1093.364392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.364392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.112906 (E_RNA)
where:
Base-Base interactions energy: -796.999
where: short stacking energy: -287.099
Base-Backbone interact. energy: -0.471
local terms energy: -296.643141
where:
bonds (distance) C4'-P energy: -51.522
bonds (distance) P-C4' energy: -57.274
flat angles C4'-P-C4' energy: -68.860
flat angles P-C4'-P energy: -39.732
tors. eta vs tors. theta energy: -79.255
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 433
Temperature: 0.983333
Total energy: -1063.704561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.704561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.155349 (E_RNA)
where:
Base-Base interactions energy: -768.151
where: short stacking energy: -298.990
Base-Backbone interact. energy: -1.040
local terms energy: -295.963789
where:
bonds (distance) C4'-P energy: -54.281
bonds (distance) P-C4' energy: -50.933
flat angles C4'-P-C4' energy: -64.924
flat angles P-C4'-P energy: -44.408
tors. eta vs tors. theta energy: -81.417
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 433
Temperature: 1.044444
Total energy: -1029.947611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.947611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.904238 (E_RNA)
where:
Base-Base interactions energy: -749.234
where: short stacking energy: -290.409
Base-Backbone interact. energy: -0.792
local terms energy: -280.878864
where:
bonds (distance) C4'-P energy: -45.231
bonds (distance) P-C4' energy: -57.534
flat angles C4'-P-C4' energy: -67.399
flat angles P-C4'-P energy: -32.523
tors. eta vs tors. theta energy: -78.192
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: 6, replica: 7
=====================================
Write number: 433
Temperature: 1.105556
Total energy: -971.345467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.345467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.159248 (E_RNA)
where:
Base-Base interactions energy: -694.314
where: short stacking energy: -253.706
Base-Backbone interact. energy: -0.089
local terms energy: -281.755825
where:
bonds (distance) C4'-P energy: -56.760
bonds (distance) P-C4' energy: -55.401
flat angles C4'-P-C4' energy: -62.526
flat angles P-C4'-P energy: -34.785
tors. eta vs tors. theta energy: -72.284
Dist. restrs. and SS energy: 4.814 (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: 2
=====================================
Write number: 433
Temperature: 1.166667
Total energy: -978.109373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.109373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.536227 (E_RNA)
where:
Base-Base interactions energy: -712.371
where: short stacking energy: -271.124
Base-Backbone interact. energy: 0.268
local terms energy: -269.433555
where:
bonds (distance) C4'-P energy: -54.325
bonds (distance) P-C4' energy: -49.511
flat angles C4'-P-C4' energy: -61.197
flat angles P-C4'-P energy: -32.849
tors. eta vs tors. theta energy: -71.551
Dist. restrs. and SS energy: 3.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 433
Temperature: 1.227778
Total energy: -922.125892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.125892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.521896 (E_RNA)
where:
Base-Base interactions energy: -669.528
where: short stacking energy: -253.544
Base-Backbone interact. energy: -1.193
local terms energy: -252.801368
where:
bonds (distance) C4'-P energy: -51.151
bonds (distance) P-C4' energy: -50.752
flat angles C4'-P-C4' energy: -48.087
flat angles P-C4'-P energy: -34.209
tors. eta vs tors. theta energy: -68.603
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: 3
=====================================
Write number: 433
Temperature: 1.288889
Total energy: -882.521685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.521685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.766132 (E_RNA)
where:
Base-Base interactions energy: -628.794
where: short stacking energy: -231.991
Base-Backbone interact. energy: 3.293
local terms energy: -261.265080
where:
bonds (distance) C4'-P energy: -45.069
bonds (distance) P-C4' energy: -56.434
flat angles C4'-P-C4' energy: -56.025
flat angles P-C4'-P energy: -36.082
tors. eta vs tors. theta energy: -67.655
Dist. restrs. and SS energy: 4.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -833.679094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.679094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.112304 (E_RNA)
where:
Base-Base interactions energy: -594.619
where: short stacking energy: -232.564
Base-Backbone interact. energy: -0.369
local terms energy: -251.124570
where:
bonds (distance) C4'-P energy: -47.470
bonds (distance) P-C4' energy: -53.497
flat angles C4'-P-C4' energy: -50.441
flat angles P-C4'-P energy: -41.873
tors. eta vs tors. theta energy: -57.843
Dist. restrs. and SS energy: 12.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 434
Temperature: 0.800000
Total energy: -1165.774526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.774526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.260677 (E_RNA)
where:
Base-Base interactions energy: -841.098
where: short stacking energy: -314.434
Base-Backbone interact. energy: -0.739
local terms energy: -324.424620
where:
bonds (distance) C4'-P energy: -54.119
bonds (distance) P-C4' energy: -68.646
flat angles C4'-P-C4' energy: -64.685
flat angles P-C4'-P energy: -46.450
tors. eta vs tors. theta energy: -90.525
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 434
Temperature: 0.861111
Total energy: -1123.654598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.654598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.935833 (E_RNA)
where:
Base-Base interactions energy: -817.924
where: short stacking energy: -303.662
Base-Backbone interact. energy: -0.866
local terms energy: -305.146434
where:
bonds (distance) C4'-P energy: -53.460
bonds (distance) P-C4' energy: -53.922
flat angles C4'-P-C4' energy: -66.777
flat angles P-C4'-P energy: -52.525
tors. eta vs tors. theta energy: -78.463
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 434
Temperature: 0.922222
Total energy: -1084.511898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.511898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.728904 (E_RNA)
where:
Base-Base interactions energy: -773.018
where: short stacking energy: -296.636
Base-Backbone interact. energy: -1.458
local terms energy: -311.252349
where:
bonds (distance) C4'-P energy: -62.099
bonds (distance) P-C4' energy: -59.516
flat angles C4'-P-C4' energy: -61.998
flat angles P-C4'-P energy: -45.549
tors. eta vs tors. theta energy: -82.091
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 434
Temperature: 0.983333
Total energy: -1057.299861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.299861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.509411 (E_RNA)
where:
Base-Base interactions energy: -771.205
where: short stacking energy: -294.188
Base-Backbone interact. energy: -0.089
local terms energy: -287.215798
where:
bonds (distance) C4'-P energy: -50.020
bonds (distance) P-C4' energy: -53.710
flat angles C4'-P-C4' energy: -59.905
flat angles P-C4'-P energy: -43.515
tors. eta vs tors. theta energy: -80.066
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: 5, replica: 10
=====================================
Write number: 434
Temperature: 1.044444
Total energy: -1020.820470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.820470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.402975 (E_RNA)
where:
Base-Base interactions energy: -739.511
where: short stacking energy: -274.486
Base-Backbone interact. energy: -2.110
local terms energy: -279.782425
where:
bonds (distance) C4'-P energy: -49.012
bonds (distance) P-C4' energy: -55.719
flat angles C4'-P-C4' energy: -65.621
flat angles P-C4'-P energy: -42.457
tors. eta vs tors. theta energy: -66.974
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: 7
=====================================
Write number: 434
Temperature: 1.105556
Total energy: -950.976641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.976641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.449690 (E_RNA)
where:
Base-Base interactions energy: -686.039
where: short stacking energy: -273.831
Base-Backbone interact. energy: -1.521
local terms energy: -267.890341
where:
bonds (distance) C4'-P energy: -44.964
bonds (distance) P-C4' energy: -55.581
flat angles C4'-P-C4' energy: -54.281
flat angles P-C4'-P energy: -41.736
tors. eta vs tors. theta energy: -71.328
Dist. restrs. and SS energy: 4.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 434
Temperature: 1.166667
Total energy: -981.021572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.021572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.481244 (E_RNA)
where:
Base-Base interactions energy: -713.398
where: short stacking energy: -252.335
Base-Backbone interact. energy: 0.876
local terms energy: -269.958712
where:
bonds (distance) C4'-P energy: -48.578
bonds (distance) P-C4' energy: -45.505
flat angles C4'-P-C4' energy: -57.463
flat angles P-C4'-P energy: -43.006
tors. eta vs tors. theta energy: -75.407
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 434
Temperature: 1.227778
Total energy: -894.463027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.463027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.555200 (E_RNA)
where:
Base-Base interactions energy: -660.947
where: short stacking energy: -250.380
Base-Backbone interact. energy: -0.314
local terms energy: -235.294572
where:
bonds (distance) C4'-P energy: -40.417
bonds (distance) P-C4' energy: -40.115
flat angles C4'-P-C4' energy: -51.149
flat angles P-C4'-P energy: -33.113
tors. eta vs tors. theta energy: -70.501
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: 9, replica: 8
=====================================
Write number: 434
Temperature: 1.288889
Total energy: -834.196625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.196625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.031772 (E_RNA)
where:
Base-Base interactions energy: -599.473
where: short stacking energy: -233.381
Base-Backbone interact. energy: -0.001
local terms energy: -244.557687
where:
bonds (distance) C4'-P energy: -54.738
bonds (distance) P-C4' energy: -39.470
flat angles C4'-P-C4' energy: -53.708
flat angles P-C4'-P energy: -33.586
tors. eta vs tors. theta energy: -63.057
Dist. restrs. and SS energy: 9.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -846.876612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.876612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.525532 (E_RNA)
where:
Base-Base interactions energy: -626.389
where: short stacking energy: -238.830
Base-Backbone interact. energy: -1.179
local terms energy: -223.957810
where:
bonds (distance) C4'-P energy: -42.007
bonds (distance) P-C4' energy: -39.613
flat angles C4'-P-C4' energy: -48.014
flat angles P-C4'-P energy: -28.365
tors. eta vs tors. theta energy: -65.959
Dist. restrs. and SS energy: 4.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 435
Temperature: 0.800000
Total energy: -1163.191610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.191610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.668261 (E_RNA)
where:
Base-Base interactions energy: -845.906
where: short stacking energy: -328.620
Base-Backbone interact. energy: -1.863
local terms energy: -315.898615
where:
bonds (distance) C4'-P energy: -48.569
bonds (distance) P-C4' energy: -65.533
flat angles C4'-P-C4' energy: -72.349
flat angles P-C4'-P energy: -42.407
tors. eta vs tors. theta energy: -87.040
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: 4
=====================================
Write number: 435
Temperature: 0.861111
Total energy: -1125.881827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.881827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.791957 (E_RNA)
where:
Base-Base interactions energy: -825.519
where: short stacking energy: -307.170
Base-Backbone interact. energy: -1.240
local terms energy: -300.033646
where:
bonds (distance) C4'-P energy: -57.400
bonds (distance) P-C4' energy: -54.112
flat angles C4'-P-C4' energy: -66.911
flat angles P-C4'-P energy: -40.878
tors. eta vs tors. theta energy: -80.732
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 435
Temperature: 0.922222
Total energy: -1085.574975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.574975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.607987 (E_RNA)
where:
Base-Base interactions energy: -784.600
where: short stacking energy: -296.265
Base-Backbone interact. energy: -0.295
local terms energy: -301.713424
where:
bonds (distance) C4'-P energy: -48.903
bonds (distance) P-C4' energy: -60.345
flat angles C4'-P-C4' energy: -72.106
flat angles P-C4'-P energy: -38.621
tors. eta vs tors. theta energy: -81.739
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: 6
=====================================
Write number: 435
Temperature: 0.983333
Total energy: -1086.514093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.514093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.927152 (E_RNA)
where:
Base-Base interactions energy: -778.534
where: short stacking energy: -296.461
Base-Backbone interact. energy: -0.162
local terms energy: -308.231131
where:
bonds (distance) C4'-P energy: -57.940
bonds (distance) P-C4' energy: -52.647
flat angles C4'-P-C4' energy: -66.120
flat angles P-C4'-P energy: -50.247
tors. eta vs tors. theta energy: -81.276
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 435
Temperature: 1.044444
Total energy: -1014.834020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.834020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.088734 (E_RNA)
where:
Base-Base interactions energy: -751.765
where: short stacking energy: -275.988
Base-Backbone interact. energy: -0.159
local terms energy: -264.164708
where:
bonds (distance) C4'-P energy: -51.283
bonds (distance) P-C4' energy: -41.221
flat angles C4'-P-C4' energy: -64.070
flat angles P-C4'-P energy: -38.455
tors. eta vs tors. theta energy: -69.137
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 435
Temperature: 1.105556
Total energy: -1023.853731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.853731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.027566 (E_RNA)
where:
Base-Base interactions energy: -726.094
where: short stacking energy: -272.151
Base-Backbone interact. energy: 1.177
local terms energy: -300.110752
where:
bonds (distance) C4'-P energy: -48.679
bonds (distance) P-C4' energy: -60.895
flat angles C4'-P-C4' energy: -67.858
flat angles P-C4'-P energy: -41.282
tors. eta vs tors. theta energy: -81.397
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: 7, replica: 7
=====================================
Write number: 435
Temperature: 1.166667
Total energy: -971.775649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.775649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.393596 (E_RNA)
where:
Base-Base interactions energy: -679.569
where: short stacking energy: -265.409
Base-Backbone interact. energy: -2.370
local terms energy: -292.454082
where:
bonds (distance) C4'-P energy: -47.699
bonds (distance) P-C4' energy: -64.633
flat angles C4'-P-C4' energy: -63.156
flat angles P-C4'-P energy: -40.646
tors. eta vs tors. theta energy: -76.321
Dist. restrs. and SS energy: 2.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 435
Temperature: 1.227778
Total energy: -919.992566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.992566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.555514 (E_RNA)
where:
Base-Base interactions energy: -663.765
where: short stacking energy: -257.225
Base-Backbone interact. energy: -0.395
local terms energy: -258.395133
where:
bonds (distance) C4'-P energy: -44.276
bonds (distance) P-C4' energy: -56.579
flat angles C4'-P-C4' energy: -56.006
flat angles P-C4'-P energy: -32.584
tors. eta vs tors. theta energy: -68.950
Dist. restrs. and SS energy: 2.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 435
Temperature: 1.288889
Total energy: -814.254816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.254816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.773297 (E_RNA)
where:
Base-Base interactions energy: -600.315
where: short stacking energy: -227.793
Base-Backbone interact. energy: 0.459
local terms energy: -225.917695
where:
bonds (distance) C4'-P energy: -48.852
bonds (distance) P-C4' energy: -34.406
flat angles C4'-P-C4' energy: -55.571
flat angles P-C4'-P energy: -26.864
tors. eta vs tors. theta energy: -60.225
Dist. restrs. and SS energy: 11.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -831.082022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.082022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.215608 (E_RNA)
where:
Base-Base interactions energy: -593.716
where: short stacking energy: -228.673
Base-Backbone interact. energy: 2.750
local terms energy: -250.249230
where:
bonds (distance) C4'-P energy: -55.289
bonds (distance) P-C4' energy: -45.615
flat angles C4'-P-C4' energy: -59.815
flat angles P-C4'-P energy: -26.878
tors. eta vs tors. theta energy: -62.652
Dist. restrs. and SS energy: 10.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 436
Temperature: 0.800000
Total energy: -1156.293083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.293083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.567274 (E_RNA)
where:
Base-Base interactions energy: -843.264
where: short stacking energy: -316.175
Base-Backbone interact. energy: -0.814
local terms energy: -312.488776
where:
bonds (distance) C4'-P energy: -58.472
bonds (distance) P-C4' energy: -61.405
flat angles C4'-P-C4' energy: -67.416
flat angles P-C4'-P energy: -37.635
tors. eta vs tors. theta energy: -87.561
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 436
Temperature: 0.861111
Total energy: -1142.994447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.994447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.258827 (E_RNA)
where:
Base-Base interactions energy: -816.845
where: short stacking energy: -303.290
Base-Backbone interact. energy: -1.465
local terms energy: -324.948767
where:
bonds (distance) C4'-P energy: -61.961
bonds (distance) P-C4' energy: -63.714
flat angles C4'-P-C4' energy: -63.532
flat angles P-C4'-P energy: -49.431
tors. eta vs tors. theta energy: -86.310
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 436
Temperature: 0.922222
Total energy: -1082.349952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.349952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.391190 (E_RNA)
where:
Base-Base interactions energy: -778.319
where: short stacking energy: -296.942
Base-Backbone interact. energy: 0.350
local terms energy: -305.421851
where:
bonds (distance) C4'-P energy: -50.127
bonds (distance) P-C4' energy: -62.792
flat angles C4'-P-C4' energy: -65.984
flat angles P-C4'-P energy: -44.623
tors. eta vs tors. theta energy: -81.896
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 436
Temperature: 0.983333
Total energy: -1065.743538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.743538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.627143 (E_RNA)
where:
Base-Base interactions energy: -768.786
where: short stacking energy: -285.669
Base-Backbone interact. energy: 0.656
local terms energy: -298.496722
where:
bonds (distance) C4'-P energy: -49.361
bonds (distance) P-C4' energy: -65.824
flat angles C4'-P-C4' energy: -68.551
flat angles P-C4'-P energy: -39.489
tors. eta vs tors. theta energy: -75.271
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: 10
=====================================
Write number: 436
Temperature: 1.044444
Total energy: -1056.854120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.854120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.663825 (E_RNA)
where:
Base-Base interactions energy: -774.695
where: short stacking energy: -289.003
Base-Backbone interact. energy: 0.622
local terms energy: -284.590765
where:
bonds (distance) C4'-P energy: -53.180
bonds (distance) P-C4' energy: -60.247
flat angles C4'-P-C4' energy: -56.000
flat angles P-C4'-P energy: -38.286
tors. eta vs tors. theta energy: -76.877
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 436
Temperature: 1.105556
Total energy: -968.223004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.223004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.752064 (E_RNA)
where:
Base-Base interactions energy: -708.445
where: short stacking energy: -256.747
Base-Backbone interact. energy: 3.020
local terms energy: -264.327910
where:
bonds (distance) C4'-P energy: -47.217
bonds (distance) P-C4' energy: -55.202
flat angles C4'-P-C4' energy: -62.207
flat angles P-C4'-P energy: -36.053
tors. eta vs tors. theta energy: -63.648
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 436
Temperature: 1.166667
Total energy: -942.851538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.851538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.999107 (E_RNA)
where:
Base-Base interactions energy: -688.026
where: short stacking energy: -244.112
Base-Backbone interact. energy: 0.379
local terms energy: -258.352287
where:
bonds (distance) C4'-P energy: -40.146
bonds (distance) P-C4' energy: -57.390
flat angles C4'-P-C4' energy: -61.254
flat angles P-C4'-P energy: -36.091
tors. eta vs tors. theta energy: -63.470
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: 8, replica: 1
=====================================
Write number: 436
Temperature: 1.227778
Total energy: -902.537920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.537920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.254885 (E_RNA)
where:
Base-Base interactions energy: -636.887
where: short stacking energy: -235.795
Base-Backbone interact. energy: -1.379
local terms energy: -269.988931
where:
bonds (distance) C4'-P energy: -48.484
bonds (distance) P-C4' energy: -47.861
flat angles C4'-P-C4' energy: -57.575
flat angles P-C4'-P energy: -48.829
tors. eta vs tors. theta energy: -67.240
Dist. restrs. and SS energy: 5.717 (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: 3
=====================================
Write number: 436
Temperature: 1.288889
Total energy: -895.497687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.497687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.319549 (E_RNA)
where:
Base-Base interactions energy: -654.131
where: short stacking energy: -255.867
Base-Backbone interact. energy: -1.595
local terms energy: -243.593387
where:
bonds (distance) C4'-P energy: -48.089
bonds (distance) P-C4' energy: -50.449
flat angles C4'-P-C4' energy: -50.736
flat angles P-C4'-P energy: -28.666
tors. eta vs tors. theta energy: -65.654
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: 10, replica: 8
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -780.277874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.277874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.131968 (E_RNA)
where:
Base-Base interactions energy: -569.940
where: short stacking energy: -218.021
Base-Backbone interact. energy: 6.221
local terms energy: -227.412540
where:
bonds (distance) C4'-P energy: -50.905
bonds (distance) P-C4' energy: -48.884
flat angles C4'-P-C4' energy: -39.547
flat angles P-C4'-P energy: -31.127
tors. eta vs tors. theta energy: -56.949
Dist. restrs. and SS energy: 10.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 437
Temperature: 0.800000
Total energy: -1150.799621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.799621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.081765 (E_RNA)
where:
Base-Base interactions energy: -811.169
where: short stacking energy: -309.259
Base-Backbone interact. energy: -1.420
local terms energy: -338.493027
where:
bonds (distance) C4'-P energy: -68.934
bonds (distance) P-C4' energy: -64.064
flat angles C4'-P-C4' energy: -71.060
flat angles P-C4'-P energy: -49.682
tors. eta vs tors. theta energy: -84.752
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 437
Temperature: 0.861111
Total energy: -1145.291566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.291566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.021379 (E_RNA)
where:
Base-Base interactions energy: -838.965
where: short stacking energy: -319.114
Base-Backbone interact. energy: -1.378
local terms energy: -305.678390
where:
bonds (distance) C4'-P energy: -51.802
bonds (distance) P-C4' energy: -63.506
flat angles C4'-P-C4' energy: -63.179
flat angles P-C4'-P energy: -44.596
tors. eta vs tors. theta energy: -82.596
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 437
Temperature: 0.922222
Total energy: -1091.979094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.979094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.136978 (E_RNA)
where:
Base-Base interactions energy: -786.164
where: short stacking energy: -303.185
Base-Backbone interact. energy: 0.800
local terms energy: -307.773348
where:
bonds (distance) C4'-P energy: -53.384
bonds (distance) P-C4' energy: -64.983
flat angles C4'-P-C4' energy: -65.945
flat angles P-C4'-P energy: -44.906
tors. eta vs tors. theta energy: -78.555
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: 4, replica: 9
=====================================
Write number: 437
Temperature: 0.983333
Total energy: -1061.550521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.550521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.579250 (E_RNA)
where:
Base-Base interactions energy: -770.375
where: short stacking energy: -294.503
Base-Backbone interact. energy: 4.029
local terms energy: -296.233868
where:
bonds (distance) C4'-P energy: -61.511
bonds (distance) P-C4' energy: -54.525
flat angles C4'-P-C4' energy: -69.075
flat angles P-C4'-P energy: -29.477
tors. eta vs tors. theta energy: -81.646
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 437
Temperature: 1.044444
Total energy: -1033.984719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.984719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.367675 (E_RNA)
where:
Base-Base interactions energy: -737.202
where: short stacking energy: -271.897
Base-Backbone interact. energy: 0.097
local terms energy: -299.262299
where:
bonds (distance) C4'-P energy: -53.106
bonds (distance) P-C4' energy: -58.272
flat angles C4'-P-C4' energy: -58.840
flat angles P-C4'-P energy: -49.861
tors. eta vs tors. theta energy: -79.184
Dist. restrs. and SS energy: 2.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 437
Temperature: 1.105556
Total energy: -977.258790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.258790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.835044 (E_RNA)
where:
Base-Base interactions energy: -714.537
where: short stacking energy: -283.913
Base-Backbone interact. energy: -2.188
local terms energy: -263.110324
where:
bonds (distance) C4'-P energy: -39.726
bonds (distance) P-C4' energy: -46.715
flat angles C4'-P-C4' energy: -61.070
flat angles P-C4'-P energy: -36.877
tors. eta vs tors. theta energy: -78.721
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: 7, replica: 2
=====================================
Write number: 437
Temperature: 1.166667
Total energy: -956.936033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.936033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.881497 (E_RNA)
where:
Base-Base interactions energy: -699.979
where: short stacking energy: -274.379
Base-Backbone interact. energy: 1.917
local terms energy: -266.819574
where:
bonds (distance) C4'-P energy: -33.389
bonds (distance) P-C4' energy: -50.167
flat angles C4'-P-C4' energy: -58.603
flat angles P-C4'-P energy: -43.534
tors. eta vs tors. theta energy: -81.126
Dist. restrs. and SS energy: 7.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 437
Temperature: 1.227778
Total energy: -906.149826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.149826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.115502 (E_RNA)
where:
Base-Base interactions energy: -646.587
where: short stacking energy: -237.570
Base-Backbone interact. energy: 1.353
local terms energy: -264.881690
where:
bonds (distance) C4'-P energy: -59.466
bonds (distance) P-C4' energy: -51.939
flat angles C4'-P-C4' energy: -58.411
flat angles P-C4'-P energy: -27.774
tors. eta vs tors. theta energy: -67.292
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: 9, replica: 3
=====================================
Write number: 437
Temperature: 1.288889
Total energy: -890.868578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.868578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.678699 (E_RNA)
where:
Base-Base interactions energy: -632.538
where: short stacking energy: -244.809
Base-Backbone interact. energy: -0.511
local terms energy: -259.630554
where:
bonds (distance) C4'-P energy: -45.608
bonds (distance) P-C4' energy: -44.566
flat angles C4'-P-C4' energy: -63.278
flat angles P-C4'-P energy: -35.034
tors. eta vs tors. theta energy: -71.144
Dist. restrs. and SS energy: 1.810 (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: 8
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -816.553597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.553597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.223846 (E_RNA)
where:
Base-Base interactions energy: -589.584
where: short stacking energy: -224.990
Base-Backbone interact. energy: 0.555
local terms energy: -236.195152
where:
bonds (distance) C4'-P energy: -47.050
bonds (distance) P-C4' energy: -49.287
flat angles C4'-P-C4' energy: -53.189
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -63.000
Dist. restrs. and SS energy: 8.670 (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: 5
=====================================
Write number: 438
Temperature: 0.800000
Total energy: -1160.513461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.513461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.128832 (E_RNA)
where:
Base-Base interactions energy: -834.058
where: short stacking energy: -320.283
Base-Backbone interact. energy: -0.336
local terms energy: -326.734260
where:
bonds (distance) C4'-P energy: -66.429
bonds (distance) P-C4' energy: -60.927
flat angles C4'-P-C4' energy: -70.230
flat angles P-C4'-P energy: -38.910
tors. eta vs tors. theta energy: -90.238
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 438
Temperature: 0.861111
Total energy: -1116.727783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.727783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.235740 (E_RNA)
where:
Base-Base interactions energy: -801.867
where: short stacking energy: -304.714
Base-Backbone interact. energy: -0.609
local terms energy: -314.759797
where:
bonds (distance) C4'-P energy: -57.003
bonds (distance) P-C4' energy: -64.212
flat angles C4'-P-C4' energy: -68.370
flat angles P-C4'-P energy: -43.103
tors. eta vs tors. theta energy: -82.073
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 438
Temperature: 0.922222
Total energy: -1084.401668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.401668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.114496 (E_RNA)
where:
Base-Base interactions energy: -801.199
where: short stacking energy: -302.371
Base-Backbone interact. energy: -1.221
local terms energy: -282.694848
where:
bonds (distance) C4'-P energy: -53.779
bonds (distance) P-C4' energy: -53.873
flat angles C4'-P-C4' energy: -59.095
flat angles P-C4'-P energy: -34.022
tors. eta vs tors. theta energy: -81.926
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: 9
=====================================
Write number: 438
Temperature: 0.983333
Total energy: -1056.543135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.543135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.864894 (E_RNA)
where:
Base-Base interactions energy: -763.866
where: short stacking energy: -289.478
Base-Backbone interact. energy: 0.074
local terms energy: -293.072874
where:
bonds (distance) C4'-P energy: -50.747
bonds (distance) P-C4' energy: -57.140
flat angles C4'-P-C4' energy: -66.084
flat angles P-C4'-P energy: -42.690
tors. eta vs tors. theta energy: -76.412
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: 5, replica: 10
=====================================
Write number: 438
Temperature: 1.044444
Total energy: -1033.392509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.392509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.148127 (E_RNA)
where:
Base-Base interactions energy: -762.712
where: short stacking energy: -292.199
Base-Backbone interact. energy: 3.328
local terms energy: -274.763799
where:
bonds (distance) C4'-P energy: -53.311
bonds (distance) P-C4' energy: -57.226
flat angles C4'-P-C4' energy: -54.020
flat angles P-C4'-P energy: -38.112
tors. eta vs tors. theta energy: -72.095
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 438
Temperature: 1.105556
Total energy: -991.285474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.285474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.034962 (E_RNA)
where:
Base-Base interactions energy: -734.472
where: short stacking energy: -279.642
Base-Backbone interact. energy: 1.552
local terms energy: -261.114838
where:
bonds (distance) C4'-P energy: -59.921
bonds (distance) P-C4' energy: -39.102
flat angles C4'-P-C4' energy: -53.034
flat angles P-C4'-P energy: -31.596
tors. eta vs tors. theta energy: -77.462
Dist. restrs. and SS energy: 2.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 438
Temperature: 1.166667
Total energy: -972.185746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.185746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.670834 (E_RNA)
where:
Base-Base interactions energy: -703.268
where: short stacking energy: -274.103
Base-Backbone interact. energy: 0.091
local terms energy: -273.494010
where:
bonds (distance) C4'-P energy: -52.021
bonds (distance) P-C4' energy: -50.654
flat angles C4'-P-C4' energy: -63.472
flat angles P-C4'-P energy: -38.037
tors. eta vs tors. theta energy: -69.311
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: 8, replica: 1
=====================================
Write number: 438
Temperature: 1.227778
Total energy: -870.720742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.720742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.470001 (E_RNA)
where:
Base-Base interactions energy: -628.644
where: short stacking energy: -246.708
Base-Backbone interact. energy: -1.654
local terms energy: -248.171723
where:
bonds (distance) C4'-P energy: -40.242
bonds (distance) P-C4' energy: -48.682
flat angles C4'-P-C4' energy: -54.063
flat angles P-C4'-P energy: -39.920
tors. eta vs tors. theta energy: -65.265
Dist. restrs. and SS energy: 7.749 (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: 3
=====================================
Write number: 438
Temperature: 1.288889
Total energy: -866.506690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.506690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.264796 (E_RNA)
where:
Base-Base interactions energy: -630.639
where: short stacking energy: -222.585
Base-Backbone interact. energy: -1.014
local terms energy: -236.611351
where:
bonds (distance) C4'-P energy: -41.952
bonds (distance) P-C4' energy: -47.273
flat angles C4'-P-C4' energy: -56.211
flat angles P-C4'-P energy: -33.611
tors. eta vs tors. theta energy: -57.564
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -808.228415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.228415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.271203 (E_RNA)
where:
Base-Base interactions energy: -592.413
where: short stacking energy: -219.805
Base-Backbone interact. energy: -0.115
local terms energy: -227.743779
where:
bonds (distance) C4'-P energy: -41.365
bonds (distance) P-C4' energy: -41.185
flat angles C4'-P-C4' energy: -50.238
flat angles P-C4'-P energy: -35.265
tors. eta vs tors. theta energy: -59.690
Dist. restrs. and SS energy: 12.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 439
Temperature: 0.800000
Total energy: -1153.364977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.364977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.980038 (E_RNA)
where:
Base-Base interactions energy: -821.001
where: short stacking energy: -310.819
Base-Backbone interact. energy: -1.197
local terms energy: -331.782934
where:
bonds (distance) C4'-P energy: -61.115
bonds (distance) P-C4' energy: -66.204
flat angles C4'-P-C4' energy: -68.892
flat angles P-C4'-P energy: -45.419
tors. eta vs tors. theta energy: -90.154
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 439
Temperature: 0.861111
Total energy: -1105.868376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.868376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.173504 (E_RNA)
where:
Base-Base interactions energy: -791.118
where: short stacking energy: -306.077
Base-Backbone interact. energy: -0.235
local terms energy: -314.820975
where:
bonds (distance) C4'-P energy: -57.022
bonds (distance) P-C4' energy: -64.823
flat angles C4'-P-C4' energy: -65.989
flat angles P-C4'-P energy: -50.418
tors. eta vs tors. theta energy: -76.570
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 439
Temperature: 0.922222
Total energy: -1099.470542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.470542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.766996 (E_RNA)
where:
Base-Base interactions energy: -802.880
where: short stacking energy: -298.404
Base-Backbone interact. energy: -1.102
local terms energy: -295.785810
where:
bonds (distance) C4'-P energy: -47.121
bonds (distance) P-C4' energy: -59.093
flat angles C4'-P-C4' energy: -65.769
flat angles P-C4'-P energy: -43.815
tors. eta vs tors. theta energy: -79.988
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 439
Temperature: 0.983333
Total energy: -1077.943403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.943403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.005087 (E_RNA)
where:
Base-Base interactions energy: -787.975
where: short stacking energy: -301.140
Base-Backbone interact. energy: 2.836
local terms energy: -293.865589
where:
bonds (distance) C4'-P energy: -49.897
bonds (distance) P-C4' energy: -59.260
flat angles C4'-P-C4' energy: -63.447
flat angles P-C4'-P energy: -43.955
tors. eta vs tors. theta energy: -77.307
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 439
Temperature: 1.044444
Total energy: -1019.150791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.150791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.827237 (E_RNA)
where:
Base-Base interactions energy: -738.971
where: short stacking energy: -273.489
Base-Backbone interact. energy: -1.966
local terms energy: -278.890259
where:
bonds (distance) C4'-P energy: -46.668
bonds (distance) P-C4' energy: -59.054
flat angles C4'-P-C4' energy: -66.486
flat angles P-C4'-P energy: -34.569
tors. eta vs tors. theta energy: -72.113
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: 6, replica: 2
=====================================
Write number: 439
Temperature: 1.105556
Total energy: -994.790645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.790645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.559628 (E_RNA)
where:
Base-Base interactions energy: -720.335
where: short stacking energy: -271.436
Base-Backbone interact. energy: 0.114
local terms energy: -276.338498
where:
bonds (distance) C4'-P energy: -46.095
bonds (distance) P-C4' energy: -60.772
flat angles C4'-P-C4' energy: -58.556
flat angles P-C4'-P energy: -34.859
tors. eta vs tors. theta energy: -76.057
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: 7, replica: 7
=====================================
Write number: 439
Temperature: 1.166667
Total energy: -955.689132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.689132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.751315 (E_RNA)
where:
Base-Base interactions energy: -704.121
where: short stacking energy: -269.248
Base-Backbone interact. energy: 1.614
local terms energy: -256.244196
where:
bonds (distance) C4'-P energy: -30.240
bonds (distance) P-C4' energy: -53.475
flat angles C4'-P-C4' energy: -60.552
flat angles P-C4'-P energy: -38.417
tors. eta vs tors. theta energy: -73.561
Dist. restrs. and SS energy: 3.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 439
Temperature: 1.227778
Total energy: -890.941264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.941264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.154490 (E_RNA)
where:
Base-Base interactions energy: -643.874
where: short stacking energy: -249.278
Base-Backbone interact. energy: -1.349
local terms energy: -249.931268
where:
bonds (distance) C4'-P energy: -52.753
bonds (distance) P-C4' energy: -40.280
flat angles C4'-P-C4' energy: -61.004
flat angles P-C4'-P energy: -34.107
tors. eta vs tors. theta energy: -61.786
Dist. restrs. and SS energy: 4.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 439
Temperature: 1.288889
Total energy: -839.970547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.970547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.366872 (E_RNA)
where:
Base-Base interactions energy: -610.587
where: short stacking energy: -235.646
Base-Backbone interact. energy: -0.743
local terms energy: -242.036296
where:
bonds (distance) C4'-P energy: -47.713
bonds (distance) P-C4' energy: -49.853
flat angles C4'-P-C4' energy: -48.703
flat angles P-C4'-P energy: -36.934
tors. eta vs tors. theta energy: -58.834
Dist. restrs. and SS energy: 13.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -797.564194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.564194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.685999 (E_RNA)
where:
Base-Base interactions energy: -553.694
where: short stacking energy: -228.464
Base-Backbone interact. energy: 2.446
local terms energy: -258.437874
where:
bonds (distance) C4'-P energy: -57.248
bonds (distance) P-C4' energy: -40.053
flat angles C4'-P-C4' energy: -60.187
flat angles P-C4'-P energy: -39.663
tors. eta vs tors. theta energy: -61.287
Dist. restrs. and SS energy: 12.122 (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: 5
=====================================
Write number: 440
Temperature: 0.800000
Total energy: -1161.751601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.751601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.538089 (E_RNA)
where:
Base-Base interactions energy: -833.443
where: short stacking energy: -314.906
Base-Backbone interact. energy: -0.489
local terms energy: -328.606257
where:
bonds (distance) C4'-P energy: -60.581
bonds (distance) P-C4' energy: -60.600
flat angles C4'-P-C4' energy: -72.274
flat angles P-C4'-P energy: -49.519
tors. eta vs tors. theta energy: -85.632
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: 2, replica: 4
=====================================
Write number: 440
Temperature: 0.861111
Total energy: -1120.883351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.883351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.524129 (E_RNA)
where:
Base-Base interactions energy: -815.392
where: short stacking energy: -317.582
Base-Backbone interact. energy: 1.282
local terms energy: -307.414155
where:
bonds (distance) C4'-P energy: -57.378
bonds (distance) P-C4' energy: -62.033
flat angles C4'-P-C4' energy: -65.580
flat angles P-C4'-P energy: -41.032
tors. eta vs tors. theta energy: -81.391
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: 6
=====================================
Write number: 440
Temperature: 0.922222
Total energy: -1111.970818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.970818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.648897 (E_RNA)
where:
Base-Base interactions energy: -820.368
where: short stacking energy: -318.345
Base-Backbone interact. energy: 0.801
local terms energy: -293.081938
where:
bonds (distance) C4'-P energy: -59.628
bonds (distance) P-C4' energy: -53.356
flat angles C4'-P-C4' energy: -65.465
flat angles P-C4'-P energy: -32.857
tors. eta vs tors. theta energy: -81.776
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: 9
=====================================
Write number: 440
Temperature: 0.983333
Total energy: -1040.480456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.480456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.467995 (E_RNA)
where:
Base-Base interactions energy: -754.641
where: short stacking energy: -297.497
Base-Backbone interact. energy: -1.677
local terms energy: -286.150120
where:
bonds (distance) C4'-P energy: -61.758
bonds (distance) P-C4' energy: -47.137
flat angles C4'-P-C4' energy: -64.197
flat angles P-C4'-P energy: -36.016
tors. eta vs tors. theta energy: -77.042
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 440
Temperature: 1.044444
Total energy: -1035.833717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.833717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.512309 (E_RNA)
where:
Base-Base interactions energy: -738.180
where: short stacking energy: -289.610
Base-Backbone interact. energy: -0.052
local terms energy: -298.280312
where:
bonds (distance) C4'-P energy: -55.906
bonds (distance) P-C4' energy: -63.045
flat angles C4'-P-C4' energy: -59.895
flat angles P-C4'-P energy: -45.175
tors. eta vs tors. theta energy: -74.258
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 440
Temperature: 1.105556
Total energy: -1000.804367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.804367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.893022 (E_RNA)
where:
Base-Base interactions energy: -719.468
where: short stacking energy: -272.603
Base-Backbone interact. energy: -1.838
local terms energy: -280.586581
where:
bonds (distance) C4'-P energy: -47.344
bonds (distance) P-C4' energy: -57.693
flat angles C4'-P-C4' energy: -66.041
flat angles P-C4'-P energy: -40.273
tors. eta vs tors. theta energy: -69.236
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: 7, replica: 7
=====================================
Write number: 440
Temperature: 1.166667
Total energy: -955.768947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.768947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.711166 (E_RNA)
where:
Base-Base interactions energy: -676.697
where: short stacking energy: -266.589
Base-Backbone interact. energy: -0.708
local terms energy: -282.305494
where:
bonds (distance) C4'-P energy: -55.377
bonds (distance) P-C4' energy: -49.430
flat angles C4'-P-C4' energy: -63.377
flat angles P-C4'-P energy: -42.553
tors. eta vs tors. theta energy: -71.568
Dist. restrs. and SS energy: 3.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 440
Temperature: 1.227778
Total energy: -894.846369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.846369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.716332 (E_RNA)
where:
Base-Base interactions energy: -651.808
where: short stacking energy: -238.384
Base-Backbone interact. energy: -0.631
local terms energy: -252.278029
where:
bonds (distance) C4'-P energy: -48.928
bonds (distance) P-C4' energy: -57.791
flat angles C4'-P-C4' energy: -54.220
flat angles P-C4'-P energy: -28.092
tors. eta vs tors. theta energy: -63.247
Dist. restrs. and SS energy: 9.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 440
Temperature: 1.288889
Total energy: -845.015770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.015770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.651205 (E_RNA)
where:
Base-Base interactions energy: -625.855
where: short stacking energy: -239.241
Base-Backbone interact. energy: 0.402
local terms energy: -227.198534
where:
bonds (distance) C4'-P energy: -42.795
bonds (distance) P-C4' energy: -48.260
flat angles C4'-P-C4' energy: -49.872
flat angles P-C4'-P energy: -27.352
tors. eta vs tors. theta energy: -58.920
Dist. restrs. and SS energy: 7.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -820.533314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.533314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.309773 (E_RNA)
where:
Base-Base interactions energy: -594.611
where: short stacking energy: -234.706
Base-Backbone interact. energy: 0.391
local terms energy: -238.090191
where:
bonds (distance) C4'-P energy: -41.212
bonds (distance) P-C4' energy: -49.925
flat angles C4'-P-C4' energy: -48.033
flat angles P-C4'-P energy: -37.799
tors. eta vs tors. theta energy: -61.121
Dist. restrs. and SS energy: 11.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 441
Temperature: 0.800000
Total energy: -1166.347644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.347644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.716460 (E_RNA)
where:
Base-Base interactions energy: -834.334
where: short stacking energy: -314.274
Base-Backbone interact. energy: -2.087
local terms energy: -330.295384
where:
bonds (distance) C4'-P energy: -58.172
bonds (distance) P-C4' energy: -63.456
flat angles C4'-P-C4' energy: -75.077
flat angles P-C4'-P energy: -49.609
tors. eta vs tors. theta energy: -83.982
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: 4
=====================================
Write number: 441
Temperature: 0.861111
Total energy: -1127.295832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.295832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.053607 (E_RNA)
where:
Base-Base interactions energy: -802.236
where: short stacking energy: -308.325
Base-Backbone interact. energy: -1.769
local terms energy: -324.048929
where:
bonds (distance) C4'-P energy: -60.487
bonds (distance) P-C4' energy: -63.469
flat angles C4'-P-C4' energy: -66.029
flat angles P-C4'-P energy: -44.822
tors. eta vs tors. theta energy: -89.241
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: 441
Temperature: 0.922222
Total energy: -1099.591147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.591147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.403064 (E_RNA)
where:
Base-Base interactions energy: -791.104
where: short stacking energy: -296.461
Base-Backbone interact. energy: -2.373
local terms energy: -306.926162
where:
bonds (distance) C4'-P energy: -64.260
bonds (distance) P-C4' energy: -50.415
flat angles C4'-P-C4' energy: -62.072
flat angles P-C4'-P energy: -50.818
tors. eta vs tors. theta energy: -79.361
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: 10
=====================================
Write number: 441
Temperature: 0.983333
Total energy: -1047.176075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.176075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.059389 (E_RNA)
where:
Base-Base interactions energy: -742.863
where: short stacking energy: -278.920
Base-Backbone interact. energy: -2.069
local terms energy: -303.128046
where:
bonds (distance) C4'-P energy: -60.947
bonds (distance) P-C4' energy: -56.029
flat angles C4'-P-C4' energy: -65.633
flat angles P-C4'-P energy: -43.531
tors. eta vs tors. theta energy: -76.987
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 441
Temperature: 1.044444
Total energy: -1035.156431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.156431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.130421 (E_RNA)
where:
Base-Base interactions energy: -739.758
where: short stacking energy: -274.409
Base-Backbone interact. energy: 4.016
local terms energy: -300.388491
where:
bonds (distance) C4'-P energy: -58.306
bonds (distance) P-C4' energy: -54.034
flat angles C4'-P-C4' energy: -65.459
flat angles P-C4'-P energy: -41.335
tors. eta vs tors. theta energy: -81.255
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 441
Temperature: 1.105556
Total energy: -973.645065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.645065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.107609 (E_RNA)
where:
Base-Base interactions energy: -698.558
where: short stacking energy: -269.908
Base-Backbone interact. energy: 0.275
local terms energy: -278.824518
where:
bonds (distance) C4'-P energy: -47.675
bonds (distance) P-C4' energy: -52.474
flat angles C4'-P-C4' energy: -60.315
flat angles P-C4'-P energy: -40.494
tors. eta vs tors. theta energy: -77.866
Dist. restrs. and SS energy: 3.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 441
Temperature: 1.166667
Total energy: -972.046889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.046889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.322872 (E_RNA)
where:
Base-Base interactions energy: -698.635
where: short stacking energy: -255.123
Base-Backbone interact. energy: 0.248
local terms energy: -278.936042
where:
bonds (distance) C4'-P energy: -61.531
bonds (distance) P-C4' energy: -52.841
flat angles C4'-P-C4' energy: -62.307
flat angles P-C4'-P energy: -30.068
tors. eta vs tors. theta energy: -72.188
Dist. restrs. and SS energy: 5.276 (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: 3
=====================================
Write number: 441
Temperature: 1.227778
Total energy: -872.756289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.756289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.232022 (E_RNA)
where:
Base-Base interactions energy: -628.392
where: short stacking energy: -242.065
Base-Backbone interact. energy: -2.480
local terms energy: -247.360953
where:
bonds (distance) C4'-P energy: -51.495
bonds (distance) P-C4' energy: -48.973
flat angles C4'-P-C4' energy: -56.105
flat angles P-C4'-P energy: -30.138
tors. eta vs tors. theta energy: -60.650
Dist. restrs. and SS energy: 5.476 (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: 441
Temperature: 1.288889
Total energy: -854.779953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.779953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.061357 (E_RNA)
where:
Base-Base interactions energy: -630.136
where: short stacking energy: -225.183
Base-Backbone interact. energy: -0.475
local terms energy: -232.450684
where:
bonds (distance) C4'-P energy: -43.916
bonds (distance) P-C4' energy: -47.088
flat angles C4'-P-C4' energy: -52.890
flat angles P-C4'-P energy: -33.930
tors. eta vs tors. theta energy: -54.626
Dist. restrs. and SS energy: 8.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -812.230513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.230513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.563431 (E_RNA)
where:
Base-Base interactions energy: -587.711
where: short stacking energy: -226.670
Base-Backbone interact. energy: 2.430
local terms energy: -239.281808
where:
bonds (distance) C4'-P energy: -52.072
bonds (distance) P-C4' energy: -42.861
flat angles C4'-P-C4' energy: -51.048
flat angles P-C4'-P energy: -32.673
tors. eta vs tors. theta energy: -60.629
Dist. restrs. and SS energy: 12.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 442
Temperature: 0.800000
Total energy: -1154.033336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.033336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.047924 (E_RNA)
where:
Base-Base interactions energy: -829.484
where: short stacking energy: -326.282
Base-Backbone interact. energy: -1.623
local terms energy: -323.941306
where:
bonds (distance) C4'-P energy: -56.630
bonds (distance) P-C4' energy: -56.191
flat angles C4'-P-C4' energy: -74.088
flat angles P-C4'-P energy: -50.765
tors. eta vs tors. theta energy: -86.268
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: 2, replica: 4
=====================================
Write number: 442
Temperature: 0.861111
Total energy: -1129.764033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.764033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.163758 (E_RNA)
where:
Base-Base interactions energy: -815.075
where: short stacking energy: -305.866
Base-Backbone interact. energy: -1.491
local terms energy: -313.597265
where:
bonds (distance) C4'-P energy: -54.794
bonds (distance) P-C4' energy: -60.402
flat angles C4'-P-C4' energy: -67.559
flat angles P-C4'-P energy: -48.979
tors. eta vs tors. theta energy: -81.864
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: 6
=====================================
Write number: 442
Temperature: 0.922222
Total energy: -1097.897953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.897953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.004737 (E_RNA)
where:
Base-Base interactions energy: -793.179
where: short stacking energy: -311.608
Base-Backbone interact. energy: -0.912
local terms energy: -304.914112
where:
bonds (distance) C4'-P energy: -49.586
bonds (distance) P-C4' energy: -65.102
flat angles C4'-P-C4' energy: -65.456
flat angles P-C4'-P energy: -45.300
tors. eta vs tors. theta energy: -79.470
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: 4, replica: 10
=====================================
Write number: 442
Temperature: 0.983333
Total energy: -1045.723776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.723776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.516717 (E_RNA)
where:
Base-Base interactions energy: -749.973
where: short stacking energy: -273.549
Base-Backbone interact. energy: -2.821
local terms energy: -293.722482
where:
bonds (distance) C4'-P energy: -54.566
bonds (distance) P-C4' energy: -58.869
flat angles C4'-P-C4' energy: -62.932
flat angles P-C4'-P energy: -40.144
tors. eta vs tors. theta energy: -77.212
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: 9
=====================================
Write number: 442
Temperature: 1.044444
Total energy: -1035.741615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.741615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.052939 (E_RNA)
where:
Base-Base interactions energy: -750.993
where: short stacking energy: -275.009
Base-Backbone interact. energy: -0.046
local terms energy: -286.013873
where:
bonds (distance) C4'-P energy: -50.477
bonds (distance) P-C4' energy: -49.259
flat angles C4'-P-C4' energy: -62.797
flat angles P-C4'-P energy: -42.779
tors. eta vs tors. theta energy: -80.702
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 442
Temperature: 1.105556
Total energy: -959.428319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.428319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.139737 (E_RNA)
where:
Base-Base interactions energy: -684.744
where: short stacking energy: -260.370
Base-Backbone interact. energy: -1.526
local terms energy: -277.870035
where:
bonds (distance) C4'-P energy: -58.099
bonds (distance) P-C4' energy: -49.546
flat angles C4'-P-C4' energy: -59.437
flat angles P-C4'-P energy: -41.271
tors. eta vs tors. theta energy: -69.516
Dist. restrs. and SS energy: 4.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 442
Temperature: 1.166667
Total energy: -977.146624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.146624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.416142 (E_RNA)
where:
Base-Base interactions energy: -695.701
where: short stacking energy: -263.133
Base-Backbone interact. energy: -1.121
local terms energy: -281.593879
where:
bonds (distance) C4'-P energy: -53.828
bonds (distance) P-C4' energy: -50.078
flat angles C4'-P-C4' energy: -57.909
flat angles P-C4'-P energy: -40.107
tors. eta vs tors. theta energy: -79.672
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: 8, replica: 3
=====================================
Write number: 442
Temperature: 1.227778
Total energy: -890.473319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.473319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.449089 (E_RNA)
where:
Base-Base interactions energy: -632.119
where: short stacking energy: -245.368
Base-Backbone interact. energy: -1.730
local terms energy: -268.600294
where:
bonds (distance) C4'-P energy: -55.640
bonds (distance) P-C4' energy: -50.541
flat angles C4'-P-C4' energy: -57.182
flat angles P-C4'-P energy: -39.010
tors. eta vs tors. theta energy: -66.227
Dist. restrs. and SS energy: 11.976 (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: 8
=====================================
Write number: 442
Temperature: 1.288889
Total energy: -852.662663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.662663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.161458 (E_RNA)
where:
Base-Base interactions energy: -635.565
where: short stacking energy: -243.869
Base-Backbone interact. energy: 5.709
local terms energy: -225.305077
where:
bonds (distance) C4'-P energy: -43.766
bonds (distance) P-C4' energy: -37.124
flat angles C4'-P-C4' energy: -50.739
flat angles P-C4'-P energy: -37.462
tors. eta vs tors. theta energy: -56.214
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -850.263659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.263659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.321545 (E_RNA)
where:
Base-Base interactions energy: -622.832
where: short stacking energy: -237.361
Base-Backbone interact. energy: -2.366
local terms energy: -236.123702
where:
bonds (distance) C4'-P energy: -42.497
bonds (distance) P-C4' energy: -38.136
flat angles C4'-P-C4' energy: -51.819
flat angles P-C4'-P energy: -35.320
tors. eta vs tors. theta energy: -68.352
Dist. restrs. and SS energy: 11.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 443
Temperature: 0.800000
Total energy: -1153.316615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.316615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.626411 (E_RNA)
where:
Base-Base interactions energy: -808.850
where: short stacking energy: -316.854
Base-Backbone interact. energy: -1.068
local terms energy: -343.708777
where:
bonds (distance) C4'-P energy: -72.032
bonds (distance) P-C4' energy: -61.606
flat angles C4'-P-C4' energy: -71.254
flat angles P-C4'-P energy: -49.656
tors. eta vs tors. theta energy: -89.159
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 443
Temperature: 0.861111
Total energy: -1110.611276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.611276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.482267 (E_RNA)
where:
Base-Base interactions energy: -797.796
where: short stacking energy: -296.374
Base-Backbone interact. energy: -0.353
local terms energy: -313.333035
where:
bonds (distance) C4'-P energy: -52.548
bonds (distance) P-C4' energy: -66.613
flat angles C4'-P-C4' energy: -64.900
flat angles P-C4'-P energy: -46.013
tors. eta vs tors. theta energy: -83.259
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: 6
=====================================
Write number: 443
Temperature: 0.922222
Total energy: -1107.097499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.097499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.703655 (E_RNA)
where:
Base-Base interactions energy: -809.545
where: short stacking energy: -303.928
Base-Backbone interact. energy: -0.787
local terms energy: -297.371129
where:
bonds (distance) C4'-P energy: -54.915
bonds (distance) P-C4' energy: -57.470
flat angles C4'-P-C4' energy: -66.249
flat angles P-C4'-P energy: -38.702
tors. eta vs tors. theta energy: -80.035
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 443
Temperature: 0.983333
Total energy: -1054.118721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.118721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.576406 (E_RNA)
where:
Base-Base interactions energy: -765.989
where: short stacking energy: -287.293
Base-Backbone interact. energy: -0.921
local terms energy: -287.666781
where:
bonds (distance) C4'-P energy: -51.779
bonds (distance) P-C4' energy: -63.282
flat angles C4'-P-C4' energy: -60.360
flat angles P-C4'-P energy: -40.027
tors. eta vs tors. theta energy: -72.218
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: 9
=====================================
Write number: 443
Temperature: 1.044444
Total energy: -1047.468826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.468826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.907925 (E_RNA)
where:
Base-Base interactions energy: -744.264
where: short stacking energy: -291.935
Base-Backbone interact. energy: -2.331
local terms energy: -301.312695
where:
bonds (distance) C4'-P energy: -50.131
bonds (distance) P-C4' energy: -59.802
flat angles C4'-P-C4' energy: -65.189
flat angles P-C4'-P energy: -41.184
tors. eta vs tors. theta energy: -85.007
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 443
Temperature: 1.105556
Total energy: -994.985454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.985454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.994202 (E_RNA)
where:
Base-Base interactions energy: -710.382
where: short stacking energy: -272.982
Base-Backbone interact. energy: -1.435
local terms energy: -285.177702
where:
bonds (distance) C4'-P energy: -56.553
bonds (distance) P-C4' energy: -45.174
flat angles C4'-P-C4' energy: -62.950
flat angles P-C4'-P energy: -43.608
tors. eta vs tors. theta energy: -76.892
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: 7, replica: 7
=====================================
Write number: 443
Temperature: 1.166667
Total energy: -953.602947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.602947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.792711 (E_RNA)
where:
Base-Base interactions energy: -710.547
where: short stacking energy: -274.334
Base-Backbone interact. energy: 0.080
local terms energy: -246.325677
where:
bonds (distance) C4'-P energy: -46.646
bonds (distance) P-C4' energy: -37.176
flat angles C4'-P-C4' energy: -54.280
flat angles P-C4'-P energy: -39.957
tors. eta vs tors. theta energy: -68.267
Dist. restrs. and SS energy: 3.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 443
Temperature: 1.227778
Total energy: -911.651817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.651817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.235855 (E_RNA)
where:
Base-Base interactions energy: -655.737
where: short stacking energy: -248.198
Base-Backbone interact. energy: 0.697
local terms energy: -260.195523
where:
bonds (distance) C4'-P energy: -43.111
bonds (distance) P-C4' energy: -54.832
flat angles C4'-P-C4' energy: -60.635
flat angles P-C4'-P energy: -33.224
tors. eta vs tors. theta energy: -68.393
Dist. restrs. and SS energy: 3.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 443
Temperature: 1.288889
Total energy: -860.559179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.559179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.276713 (E_RNA)
where:
Base-Base interactions energy: -599.483
where: short stacking energy: -233.204
Base-Backbone interact. energy: -0.849
local terms energy: -271.944931
where:
bonds (distance) C4'-P energy: -55.328
bonds (distance) P-C4' energy: -54.298
flat angles C4'-P-C4' energy: -57.339
flat angles P-C4'-P energy: -39.518
tors. eta vs tors. theta energy: -65.462
Dist. restrs. and SS energy: 11.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -864.244738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.244738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.213795 (E_RNA)
where:
Base-Base interactions energy: -634.934
where: short stacking energy: -253.056
Base-Backbone interact. energy: 1.847
local terms energy: -233.126501
where:
bonds (distance) C4'-P energy: -36.393
bonds (distance) P-C4' energy: -44.467
flat angles C4'-P-C4' energy: -57.105
flat angles P-C4'-P energy: -32.608
tors. eta vs tors. theta energy: -62.554
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 444
Temperature: 0.800000
Total energy: -1154.215929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.215929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.584645 (E_RNA)
where:
Base-Base interactions energy: -828.632
where: short stacking energy: -315.563
Base-Backbone interact. energy: -1.199
local terms energy: -324.754099
where:
bonds (distance) C4'-P energy: -59.447
bonds (distance) P-C4' energy: -61.607
flat angles C4'-P-C4' energy: -67.038
flat angles P-C4'-P energy: -50.441
tors. eta vs tors. theta energy: -86.222
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: 4
=====================================
Write number: 444
Temperature: 0.861111
Total energy: -1124.149993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.149993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.495334 (E_RNA)
where:
Base-Base interactions energy: -808.844
where: short stacking energy: -298.479
Base-Backbone interact. energy: -0.348
local terms energy: -315.303079
where:
bonds (distance) C4'-P energy: -64.257
bonds (distance) P-C4' energy: -61.035
flat angles C4'-P-C4' energy: -64.135
flat angles P-C4'-P energy: -42.985
tors. eta vs tors. theta energy: -82.891
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 444
Temperature: 0.922222
Total energy: -1110.113653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.113653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.174839 (E_RNA)
where:
Base-Base interactions energy: -799.076
where: short stacking energy: -302.880
Base-Backbone interact. energy: -0.995
local terms energy: -311.103634
where:
bonds (distance) C4'-P energy: -53.785
bonds (distance) P-C4' energy: -60.255
flat angles C4'-P-C4' energy: -67.199
flat angles P-C4'-P energy: -47.818
tors. eta vs tors. theta energy: -82.047
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: 4, replica: 10
=====================================
Write number: 444
Temperature: 0.983333
Total energy: -1070.170502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.170502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.632487 (E_RNA)
where:
Base-Base interactions energy: -781.322
where: short stacking energy: -297.279
Base-Backbone interact. energy: -0.809
local terms energy: -288.500837
where:
bonds (distance) C4'-P energy: -53.953
bonds (distance) P-C4' energy: -53.697
flat angles C4'-P-C4' energy: -54.543
flat angles P-C4'-P energy: -47.374
tors. eta vs tors. theta energy: -78.933
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 444
Temperature: 1.044444
Total energy: -1037.233492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.233492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.810976 (E_RNA)
where:
Base-Base interactions energy: -742.556
where: short stacking energy: -288.542
Base-Backbone interact. energy: -0.328
local terms energy: -294.927128
where:
bonds (distance) C4'-P energy: -58.220
bonds (distance) P-C4' energy: -56.835
flat angles C4'-P-C4' energy: -60.263
flat angles P-C4'-P energy: -41.628
tors. eta vs tors. theta energy: -77.981
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: 2
=====================================
Write number: 444
Temperature: 1.105556
Total energy: -1007.582730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.582730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.716146 (E_RNA)
where:
Base-Base interactions energy: -722.382
where: short stacking energy: -273.933
Base-Backbone interact. energy: -1.426
local terms energy: -284.907991
where:
bonds (distance) C4'-P energy: -46.512
bonds (distance) P-C4' energy: -60.650
flat angles C4'-P-C4' energy: -57.787
flat angles P-C4'-P energy: -41.371
tors. eta vs tors. theta energy: -78.588
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 444
Temperature: 1.166667
Total energy: -957.422128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.422128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.696588 (E_RNA)
where:
Base-Base interactions energy: -697.738
where: short stacking energy: -263.182
Base-Backbone interact. energy: 1.157
local terms energy: -265.115221
where:
bonds (distance) C4'-P energy: -52.216
bonds (distance) P-C4' energy: -52.235
flat angles C4'-P-C4' energy: -62.136
flat angles P-C4'-P energy: -33.816
tors. eta vs tors. theta energy: -64.712
Dist. restrs. and SS energy: 4.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 444
Temperature: 1.227778
Total energy: -906.189306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.189306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.602252 (E_RNA)
where:
Base-Base interactions energy: -670.254
where: short stacking energy: -242.847
Base-Backbone interact. energy: 1.254
local terms energy: -241.602390
where:
bonds (distance) C4'-P energy: -36.961
bonds (distance) P-C4' energy: -49.417
flat angles C4'-P-C4' energy: -56.269
flat angles P-C4'-P energy: -41.621
tors. eta vs tors. theta energy: -57.335
Dist. restrs. and SS energy: 4.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 444
Temperature: 1.288889
Total energy: -862.179869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.179869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.917500 (E_RNA)
where:
Base-Base interactions energy: -621.125
where: short stacking energy: -231.644
Base-Backbone interact. energy: 0.369
local terms energy: -253.162134
where:
bonds (distance) C4'-P energy: -46.296
bonds (distance) P-C4' energy: -53.050
flat angles C4'-P-C4' energy: -48.388
flat angles P-C4'-P energy: -39.090
tors. eta vs tors. theta energy: -66.338
Dist. restrs. and SS energy: 11.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -838.238004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.238004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.352513 (E_RNA)
where:
Base-Base interactions energy: -611.669
where: short stacking energy: -229.662
Base-Backbone interact. energy: -1.395
local terms energy: -231.288306
where:
bonds (distance) C4'-P energy: -38.569
bonds (distance) P-C4' energy: -47.792
flat angles C4'-P-C4' energy: -47.855
flat angles P-C4'-P energy: -35.723
tors. eta vs tors. theta energy: -61.349
Dist. restrs. and SS energy: 6.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 445
Temperature: 0.800000
Total energy: -1153.341515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.341515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.807381 (E_RNA)
where:
Base-Base interactions energy: -821.246
where: short stacking energy: -317.596
Base-Backbone interact. energy: 3.032
local terms energy: -335.593874
where:
bonds (distance) C4'-P energy: -64.337
bonds (distance) P-C4' energy: -65.023
flat angles C4'-P-C4' energy: -72.311
flat angles P-C4'-P energy: -45.898
tors. eta vs tors. theta energy: -88.026
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: 445
Temperature: 0.861111
Total energy: -1120.775458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.775458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.093704 (E_RNA)
where:
Base-Base interactions energy: -806.229
where: short stacking energy: -286.500
Base-Backbone interact. energy: 2.776
local terms energy: -318.639751
where:
bonds (distance) C4'-P energy: -67.204
bonds (distance) P-C4' energy: -55.546
flat angles C4'-P-C4' energy: -69.051
flat angles P-C4'-P energy: -45.584
tors. eta vs tors. theta energy: -81.255
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 445
Temperature: 0.922222
Total energy: -1093.261293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.261293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.652844 (E_RNA)
where:
Base-Base interactions energy: -806.419
where: short stacking energy: -304.324
Base-Backbone interact. energy: 0.622
local terms energy: -287.855991
where:
bonds (distance) C4'-P energy: -50.619
bonds (distance) P-C4' energy: -55.652
flat angles C4'-P-C4' energy: -61.640
flat angles P-C4'-P energy: -40.581
tors. eta vs tors. theta energy: -79.363
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: 9
=====================================
Write number: 445
Temperature: 0.983333
Total energy: -1069.948014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.948014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.208883 (E_RNA)
where:
Base-Base interactions energy: -781.004
where: short stacking energy: -291.714
Base-Backbone interact. energy: -1.296
local terms energy: -288.909415
where:
bonds (distance) C4'-P energy: -53.429
bonds (distance) P-C4' energy: -51.106
flat angles C4'-P-C4' energy: -62.250
flat angles P-C4'-P energy: -42.071
tors. eta vs tors. theta energy: -80.053
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: 5, replica: 10
=====================================
Write number: 445
Temperature: 1.044444
Total energy: -1044.064638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.064638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.678034 (E_RNA)
where:
Base-Base interactions energy: -751.402
where: short stacking energy: -274.960
Base-Backbone interact. energy: -2.679
local terms energy: -290.597041
where:
bonds (distance) C4'-P energy: -57.454
bonds (distance) P-C4' energy: -55.010
flat angles C4'-P-C4' energy: -59.186
flat angles P-C4'-P energy: -37.015
tors. eta vs tors. theta energy: -81.932
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: 6, replica: 2
=====================================
Write number: 445
Temperature: 1.105556
Total energy: -1023.249542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.249542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.677426 (E_RNA)
where:
Base-Base interactions energy: -724.898
where: short stacking energy: -292.676
Base-Backbone interact. energy: -0.436
local terms energy: -300.343469
where:
bonds (distance) C4'-P energy: -54.483
bonds (distance) P-C4' energy: -58.419
flat angles C4'-P-C4' energy: -61.290
flat angles P-C4'-P energy: -42.129
tors. eta vs tors. theta energy: -84.023
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: 7, replica: 7
=====================================
Write number: 445
Temperature: 1.166667
Total energy: -969.430733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.430733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.999027 (E_RNA)
where:
Base-Base interactions energy: -687.297
where: short stacking energy: -251.453
Base-Backbone interact. energy: -1.344
local terms energy: -283.357911
where:
bonds (distance) C4'-P energy: -55.434
bonds (distance) P-C4' energy: -53.112
flat angles C4'-P-C4' energy: -63.542
flat angles P-C4'-P energy: -37.055
tors. eta vs tors. theta energy: -74.215
Dist. restrs. and SS energy: 2.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 445
Temperature: 1.227778
Total energy: -922.530694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.530694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.712390 (E_RNA)
where:
Base-Base interactions energy: -678.543
where: short stacking energy: -272.743
Base-Backbone interact. energy: -1.442
local terms energy: -245.727475
where:
bonds (distance) C4'-P energy: -37.707
bonds (distance) P-C4' energy: -47.673
flat angles C4'-P-C4' energy: -60.220
flat angles P-C4'-P energy: -26.453
tors. eta vs tors. theta energy: -73.674
Dist. restrs. and SS energy: 3.182 (S_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: 1.288889
Total energy: -856.362231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.362231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.508634 (E_RNA)
where:
Base-Base interactions energy: -630.490
where: short stacking energy: -228.851
Base-Backbone interact. energy: -3.177
local terms energy: -227.841478
where:
bonds (distance) C4'-P energy: -41.741
bonds (distance) P-C4' energy: -44.402
flat angles C4'-P-C4' energy: -48.343
flat angles P-C4'-P energy: -31.868
tors. eta vs tors. theta energy: -61.488
Dist. restrs. and SS energy: 5.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -819.178476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.178476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.315301 (E_RNA)
where:
Base-Base interactions energy: -571.643
where: short stacking energy: -222.373
Base-Backbone interact. energy: -0.701
local terms energy: -258.971949
where:
bonds (distance) C4'-P energy: -55.445
bonds (distance) P-C4' energy: -50.047
flat angles C4'-P-C4' energy: -60.900
flat angles P-C4'-P energy: -32.822
tors. eta vs tors. theta energy: -59.758
Dist. restrs. and SS energy: 12.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 446
Temperature: 0.800000
Total energy: -1163.901617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.901617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.544341 (E_RNA)
where:
Base-Base interactions energy: -831.657
where: short stacking energy: -321.490
Base-Backbone interact. energy: -2.028
local terms energy: -330.860082
where:
bonds (distance) C4'-P energy: -61.623
bonds (distance) P-C4' energy: -60.208
flat angles C4'-P-C4' energy: -76.171
flat angles P-C4'-P energy: -49.359
tors. eta vs tors. theta energy: -83.499
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: 2, replica: 4
=====================================
Write number: 446
Temperature: 0.861111
Total energy: -1131.052018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.052018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.398657 (E_RNA)
where:
Base-Base interactions energy: -822.327
where: short stacking energy: -314.392
Base-Backbone interact. energy: -1.007
local terms energy: -308.064465
where:
bonds (distance) C4'-P energy: -48.562
bonds (distance) P-C4' energy: -65.721
flat angles C4'-P-C4' energy: -64.841
flat angles P-C4'-P energy: -44.750
tors. eta vs tors. theta energy: -84.192
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 446
Temperature: 0.922222
Total energy: -1096.035527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.035527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.436477 (E_RNA)
where:
Base-Base interactions energy: -791.739
where: short stacking energy: -299.900
Base-Backbone interact. energy: -0.638
local terms energy: -304.059770
where:
bonds (distance) C4'-P energy: -51.809
bonds (distance) P-C4' energy: -55.103
flat angles C4'-P-C4' energy: -66.762
flat angles P-C4'-P energy: -47.780
tors. eta vs tors. theta energy: -82.606
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: 9
=====================================
Write number: 446
Temperature: 0.983333
Total energy: -1064.212030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.212030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.419153 (E_RNA)
where:
Base-Base interactions energy: -784.495
where: short stacking energy: -296.476
Base-Backbone interact. energy: -1.352
local terms energy: -278.572706
where:
bonds (distance) C4'-P energy: -56.259
bonds (distance) P-C4' energy: -47.071
flat angles C4'-P-C4' energy: -59.894
flat angles P-C4'-P energy: -38.582
tors. eta vs tors. theta energy: -76.766
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: 5, replica: 10
=====================================
Write number: 446
Temperature: 1.044444
Total energy: -1042.310203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.310203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.990502 (E_RNA)
where:
Base-Base interactions energy: -750.900
where: short stacking energy: -281.646
Base-Backbone interact. energy: 1.142
local terms energy: -293.232381
where:
bonds (distance) C4'-P energy: -57.536
bonds (distance) P-C4' energy: -61.957
flat angles C4'-P-C4' energy: -64.022
flat angles P-C4'-P energy: -31.433
tors. eta vs tors. theta energy: -78.284
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 446
Temperature: 1.105556
Total energy: -992.530080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.530080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.645281 (E_RNA)
where:
Base-Base interactions energy: -717.013
where: short stacking energy: -277.551
Base-Backbone interact. energy: -1.713
local terms energy: -275.918894
where:
bonds (distance) C4'-P energy: -48.076
bonds (distance) P-C4' energy: -49.416
flat angles C4'-P-C4' energy: -61.812
flat angles P-C4'-P energy: -35.886
tors. eta vs tors. theta energy: -80.729
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: 7, replica: 3
=====================================
Write number: 446
Temperature: 1.166667
Total energy: -921.348498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.348498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.042940 (E_RNA)
where:
Base-Base interactions energy: -673.298
where: short stacking energy: -264.209
Base-Backbone interact. energy: -2.966
local terms energy: -255.778369
where:
bonds (distance) C4'-P energy: -46.370
bonds (distance) P-C4' energy: -45.306
flat angles C4'-P-C4' energy: -53.728
flat angles P-C4'-P energy: -41.612
tors. eta vs tors. theta energy: -68.762
Dist. restrs. and SS energy: 10.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 446
Temperature: 1.227778
Total energy: -928.745581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.745581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.023882 (E_RNA)
where:
Base-Base interactions energy: -686.447
where: short stacking energy: -266.798
Base-Backbone interact. energy: -1.024
local terms energy: -246.553447
where:
bonds (distance) C4'-P energy: -33.384
bonds (distance) P-C4' energy: -47.207
flat angles C4'-P-C4' energy: -54.202
flat angles P-C4'-P energy: -38.657
tors. eta vs tors. theta energy: -73.104
Dist. restrs. and SS energy: 5.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 446
Temperature: 1.288889
Total energy: -855.467102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.467102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.285011 (E_RNA)
where:
Base-Base interactions energy: -624.514
where: short stacking energy: -247.096
Base-Backbone interact. energy: -0.784
local terms energy: -234.987046
where:
bonds (distance) C4'-P energy: -38.435
bonds (distance) P-C4' energy: -44.201
flat angles C4'-P-C4' energy: -60.004
flat angles P-C4'-P energy: -34.069
tors. eta vs tors. theta energy: -58.279
Dist. restrs. and SS energy: 4.818 (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: 1
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -855.385542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.385542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.332616 (E_RNA)
where:
Base-Base interactions energy: -635.835
where: short stacking energy: -222.700
Base-Backbone interact. energy: 0.795
local terms energy: -223.292045
where:
bonds (distance) C4'-P energy: -31.182
bonds (distance) P-C4' energy: -44.084
flat angles C4'-P-C4' energy: -50.759
flat angles P-C4'-P energy: -31.367
tors. eta vs tors. theta energy: -65.899
Dist. restrs. and SS energy: 2.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 447
Temperature: 0.800000
Total energy: -1143.356966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.356966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.026349 (E_RNA)
where:
Base-Base interactions energy: -823.767
where: short stacking energy: -311.160
Base-Backbone interact. energy: -1.152
local terms energy: -319.107319
where:
bonds (distance) C4'-P energy: -58.974
bonds (distance) P-C4' energy: -63.832
flat angles C4'-P-C4' energy: -68.321
flat angles P-C4'-P energy: -43.406
tors. eta vs tors. theta energy: -84.575
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: 6
=====================================
Write number: 447
Temperature: 0.861111
Total energy: -1114.498435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.498435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.462192 (E_RNA)
where:
Base-Base interactions energy: -792.548
where: short stacking energy: -309.619
Base-Backbone interact. energy: -0.231
local terms energy: -322.683098
where:
bonds (distance) C4'-P energy: -57.728
bonds (distance) P-C4' energy: -61.232
flat angles C4'-P-C4' energy: -64.489
flat angles P-C4'-P energy: -56.276
tors. eta vs tors. theta energy: -82.958
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: 4
=====================================
Write number: 447
Temperature: 0.922222
Total energy: -1108.210305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.210305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.666795 (E_RNA)
where:
Base-Base interactions energy: -804.464
where: short stacking energy: -301.849
Base-Backbone interact. energy: -0.630
local terms energy: -303.572806
where:
bonds (distance) C4'-P energy: -50.257
bonds (distance) P-C4' energy: -54.681
flat angles C4'-P-C4' energy: -65.031
flat angles P-C4'-P energy: -45.247
tors. eta vs tors. theta energy: -88.356
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 447
Temperature: 0.983333
Total energy: -1059.026939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.026939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.501633 (E_RNA)
where:
Base-Base interactions energy: -779.172
where: short stacking energy: -292.110
Base-Backbone interact. energy: -3.359
local terms energy: -276.970002
where:
bonds (distance) C4'-P energy: -54.271
bonds (distance) P-C4' energy: -41.085
flat angles C4'-P-C4' energy: -66.631
flat angles P-C4'-P energy: -34.535
tors. eta vs tors. theta energy: -80.448
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: 5, replica: 10
=====================================
Write number: 447
Temperature: 1.044444
Total energy: -1029.410810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.410810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.335711 (E_RNA)
where:
Base-Base interactions energy: -745.405
where: short stacking energy: -278.747
Base-Backbone interact. energy: -1.569
local terms energy: -283.362024
where:
bonds (distance) C4'-P energy: -52.574
bonds (distance) P-C4' energy: -47.960
flat angles C4'-P-C4' energy: -62.234
flat angles P-C4'-P energy: -41.660
tors. eta vs tors. theta energy: -78.934
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: 2
=====================================
Write number: 447
Temperature: 1.105556
Total energy: -977.356451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.356451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.010781 (E_RNA)
where:
Base-Base interactions energy: -704.599
where: short stacking energy: -268.981
Base-Backbone interact. energy: -0.658
local terms energy: -276.754107
where:
bonds (distance) C4'-P energy: -51.325
bonds (distance) P-C4' energy: -42.825
flat angles C4'-P-C4' energy: -65.178
flat angles P-C4'-P energy: -43.557
tors. eta vs tors. theta energy: -73.870
Dist. restrs. and SS energy: 4.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 447
Temperature: 1.166667
Total energy: -961.714113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.714113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.505955 (E_RNA)
where:
Base-Base interactions energy: -694.405
where: short stacking energy: -261.567
Base-Backbone interact. energy: -1.468
local terms energy: -268.632948
where:
bonds (distance) C4'-P energy: -48.481
bonds (distance) P-C4' energy: -47.141
flat angles C4'-P-C4' energy: -66.134
flat angles P-C4'-P energy: -40.401
tors. eta vs tors. theta energy: -66.475
Dist. restrs. and SS energy: 2.792 (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: 7
=====================================
Write number: 447
Temperature: 1.227778
Total energy: -923.841073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.841073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.266874 (E_RNA)
where:
Base-Base interactions energy: -675.685
where: short stacking energy: -252.432
Base-Backbone interact. energy: 0.201
local terms energy: -251.782893
where:
bonds (distance) C4'-P energy: -47.461
bonds (distance) P-C4' energy: -49.436
flat angles C4'-P-C4' energy: -50.181
flat angles P-C4'-P energy: -40.714
tors. eta vs tors. theta energy: -63.991
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: 9, replica: 8
=====================================
Write number: 447
Temperature: 1.288889
Total energy: -848.958952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.958952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.488481 (E_RNA)
where:
Base-Base interactions energy: -621.652
where: short stacking energy: -229.831
Base-Backbone interact. energy: -0.510
local terms energy: -235.326093
where:
bonds (distance) C4'-P energy: -35.910
bonds (distance) P-C4' energy: -64.297
flat angles C4'-P-C4' energy: -51.936
flat angles P-C4'-P energy: -17.548
tors. eta vs tors. theta energy: -65.634
Dist. restrs. and SS energy: 8.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -840.849049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.849049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.703760 (E_RNA)
where:
Base-Base interactions energy: -612.856
where: short stacking energy: -239.117
Base-Backbone interact. energy: -2.499
local terms energy: -234.349559
where:
bonds (distance) C4'-P energy: -41.686
bonds (distance) P-C4' energy: -47.614
flat angles C4'-P-C4' energy: -51.249
flat angles P-C4'-P energy: -36.772
tors. eta vs tors. theta energy: -57.028
Dist. restrs. and SS energy: 8.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 448
Temperature: 0.800000
Total energy: -1153.741133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.741133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.504718 (E_RNA)
where:
Base-Base interactions energy: -816.858
where: short stacking energy: -311.077
Base-Backbone interact. energy: -0.494
local terms energy: -337.152696
where:
bonds (distance) C4'-P energy: -65.468
bonds (distance) P-C4' energy: -66.260
flat angles C4'-P-C4' energy: -74.436
flat angles P-C4'-P energy: -42.443
tors. eta vs tors. theta energy: -88.547
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: 448
Temperature: 0.861111
Total energy: -1119.889121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.889121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.306868 (E_RNA)
where:
Base-Base interactions energy: -794.520
where: short stacking energy: -300.346
Base-Backbone interact. energy: -0.822
local terms energy: -324.964940
where:
bonds (distance) C4'-P energy: -59.711
bonds (distance) P-C4' energy: -69.300
flat angles C4'-P-C4' energy: -69.384
flat angles P-C4'-P energy: -48.183
tors. eta vs tors. theta energy: -78.387
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: 9
=====================================
Write number: 448
Temperature: 0.922222
Total energy: -1086.015705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.015705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.891079 (E_RNA)
where:
Base-Base interactions energy: -776.731
where: short stacking energy: -298.630
Base-Backbone interact. energy: 0.252
local terms energy: -310.411411
where:
bonds (distance) C4'-P energy: -56.124
bonds (distance) P-C4' energy: -62.017
flat angles C4'-P-C4' energy: -66.622
flat angles P-C4'-P energy: -40.574
tors. eta vs tors. theta energy: -85.075
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: 4, replica: 4
=====================================
Write number: 448
Temperature: 0.983333
Total energy: -1065.505125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.505125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.218889 (E_RNA)
where:
Base-Base interactions energy: -760.978
where: short stacking energy: -302.204
Base-Backbone interact. energy: -1.182
local terms energy: -304.059192
where:
bonds (distance) C4'-P energy: -55.945
bonds (distance) P-C4' energy: -50.900
flat angles C4'-P-C4' energy: -63.656
flat angles P-C4'-P energy: -48.235
tors. eta vs tors. theta energy: -85.324
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 448
Temperature: 1.044444
Total energy: -1032.639319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.639319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.098097 (E_RNA)
where:
Base-Base interactions energy: -748.339
where: short stacking energy: -288.800
Base-Backbone interact. energy: -1.601
local terms energy: -289.157729
where:
bonds (distance) C4'-P energy: -56.138
bonds (distance) P-C4' energy: -52.622
flat angles C4'-P-C4' energy: -59.138
flat angles P-C4'-P energy: -44.154
tors. eta vs tors. theta energy: -77.105
Dist. restrs. and SS energy: 6.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 448
Temperature: 1.105556
Total energy: -1007.087565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.087565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.819454 (E_RNA)
where:
Base-Base interactions energy: -739.059
where: short stacking energy: -275.398
Base-Backbone interact. energy: -2.157
local terms energy: -266.603181
where:
bonds (distance) C4'-P energy: -50.268
bonds (distance) P-C4' energy: -51.192
flat angles C4'-P-C4' energy: -53.344
flat angles P-C4'-P energy: -37.819
tors. eta vs tors. theta energy: -73.981
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: 7, replica: 3
=====================================
Write number: 448
Temperature: 1.166667
Total energy: -928.161780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.161780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.783890 (E_RNA)
where:
Base-Base interactions energy: -680.218
where: short stacking energy: -240.045
Base-Backbone interact. energy: 1.529
local terms energy: -260.094751
where:
bonds (distance) C4'-P energy: -53.417
bonds (distance) P-C4' energy: -45.399
flat angles C4'-P-C4' energy: -54.550
flat angles P-C4'-P energy: -36.541
tors. eta vs tors. theta energy: -70.188
Dist. restrs. and SS energy: 10.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 448
Temperature: 1.227778
Total energy: -898.576918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.576918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.452807 (E_RNA)
where:
Base-Base interactions energy: -652.154
where: short stacking energy: -236.297
Base-Backbone interact. energy: 0.782
local terms energy: -253.080969
where:
bonds (distance) C4'-P energy: -54.898
bonds (distance) P-C4' energy: -53.089
flat angles C4'-P-C4' energy: -55.331
flat angles P-C4'-P energy: -34.476
tors. eta vs tors. theta energy: -55.287
Dist. restrs. and SS energy: 5.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 448
Temperature: 1.288889
Total energy: -875.103103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.103103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.372220 (E_RNA)
where:
Base-Base interactions energy: -625.969
where: short stacking energy: -250.145
Base-Backbone interact. energy: -2.622
local terms energy: -252.780886
where:
bonds (distance) C4'-P energy: -47.995
bonds (distance) P-C4' energy: -58.362
flat angles C4'-P-C4' energy: -42.142
flat angles P-C4'-P energy: -37.835
tors. eta vs tors. theta energy: -66.447
Dist. restrs. and SS energy: 6.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -831.603330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.603330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.829943 (E_RNA)
where:
Base-Base interactions energy: -606.706
where: short stacking energy: -237.099
Base-Backbone interact. energy: -1.542
local terms energy: -232.581640
where:
bonds (distance) C4'-P energy: -46.388
bonds (distance) P-C4' energy: -47.263
flat angles C4'-P-C4' energy: -55.580
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -63.424
Dist. restrs. and SS energy: 9.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 449
Temperature: 0.800000
Total energy: -1147.168015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.168015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.776856 (E_RNA)
where:
Base-Base interactions energy: -825.411
where: short stacking energy: -305.696
Base-Backbone interact. energy: 3.956
local terms energy: -326.321956
where:
bonds (distance) C4'-P energy: -64.915
bonds (distance) P-C4' energy: -68.510
flat angles C4'-P-C4' energy: -61.838
flat angles P-C4'-P energy: -44.410
tors. eta vs tors. theta energy: -86.649
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: 6
=====================================
Write number: 449
Temperature: 0.861111
Total energy: -1124.963577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.963577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.522138 (E_RNA)
where:
Base-Base interactions energy: -813.080
where: short stacking energy: -304.541
Base-Backbone interact. energy: -1.726
local terms energy: -310.716306
where:
bonds (distance) C4'-P energy: -52.655
bonds (distance) P-C4' energy: -57.869
flat angles C4'-P-C4' energy: -70.923
flat angles P-C4'-P energy: -53.725
tors. eta vs tors. theta energy: -75.545
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 449
Temperature: 0.922222
Total energy: -1096.540354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.540354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.353707 (E_RNA)
where:
Base-Base interactions energy: -796.114
where: short stacking energy: -298.503
Base-Backbone interact. energy: -0.696
local terms energy: -300.543154
where:
bonds (distance) C4'-P energy: -49.019
bonds (distance) P-C4' energy: -56.658
flat angles C4'-P-C4' energy: -63.816
flat angles P-C4'-P energy: -47.631
tors. eta vs tors. theta energy: -83.419
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 449
Temperature: 0.983333
Total energy: -1071.774494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.774494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.247835 (E_RNA)
where:
Base-Base interactions energy: -777.350
where: short stacking energy: -294.909
Base-Backbone interact. energy: -1.134
local terms energy: -293.763866
where:
bonds (distance) C4'-P energy: -60.890
bonds (distance) P-C4' energy: -46.990
flat angles C4'-P-C4' energy: -64.400
flat angles P-C4'-P energy: -35.418
tors. eta vs tors. theta energy: -86.065
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 449
Temperature: 1.044444
Total energy: -1029.339274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.339274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.181173 (E_RNA)
where:
Base-Base interactions energy: -750.208
where: short stacking energy: -275.489
Base-Backbone interact. energy: 0.609
local terms energy: -284.582881
where:
bonds (distance) C4'-P energy: -48.561
bonds (distance) P-C4' energy: -58.883
flat angles C4'-P-C4' energy: -57.661
flat angles P-C4'-P energy: -41.771
tors. eta vs tors. theta energy: -77.707
Dist. restrs. and SS energy: 4.842 (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: 2
=====================================
Write number: 449
Temperature: 1.105556
Total energy: -998.755106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.755106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.114885 (E_RNA)
where:
Base-Base interactions energy: -712.520
where: short stacking energy: -280.896
Base-Backbone interact. energy: 1.128
local terms energy: -288.722970
where:
bonds (distance) C4'-P energy: -64.141
bonds (distance) P-C4' energy: -51.694
flat angles C4'-P-C4' energy: -60.569
flat angles P-C4'-P energy: -40.800
tors. eta vs tors. theta energy: -71.518
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 449
Temperature: 1.166667
Total energy: -939.529084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.529084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.828587 (E_RNA)
where:
Base-Base interactions energy: -689.814
where: short stacking energy: -258.909
Base-Backbone interact. energy: -1.467
local terms energy: -262.547928
where:
bonds (distance) C4'-P energy: -53.701
bonds (distance) P-C4' energy: -55.258
flat angles C4'-P-C4' energy: -48.158
flat angles P-C4'-P energy: -36.249
tors. eta vs tors. theta energy: -69.183
Dist. restrs. and SS energy: 14.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 449
Temperature: 1.227778
Total energy: -906.743018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.743018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.755366 (E_RNA)
where:
Base-Base interactions energy: -669.975
where: short stacking energy: -255.899
Base-Backbone interact. energy: 0.302
local terms energy: -239.082117
where:
bonds (distance) C4'-P energy: -36.302
bonds (distance) P-C4' energy: -41.456
flat angles C4'-P-C4' energy: -52.557
flat angles P-C4'-P energy: -39.375
tors. eta vs tors. theta energy: -69.393
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: 1
=====================================
Write number: 449
Temperature: 1.288889
Total energy: -869.267613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.267613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.092841 (E_RNA)
where:
Base-Base interactions energy: -638.534
where: short stacking energy: -237.319
Base-Backbone interact. energy: -1.193
local terms energy: -234.366210
where:
bonds (distance) C4'-P energy: -25.996
bonds (distance) P-C4' energy: -53.771
flat angles C4'-P-C4' energy: -45.574
flat angles P-C4'-P energy: -44.142
tors. eta vs tors. theta energy: -64.883
Dist. restrs. and SS energy: 4.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -841.795437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.795437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.674569 (E_RNA)
where:
Base-Base interactions energy: -600.069
where: short stacking energy: -219.552
Base-Backbone interact. energy: 4.023
local terms energy: -251.628487
where:
bonds (distance) C4'-P energy: -49.810
bonds (distance) P-C4' energy: -46.927
flat angles C4'-P-C4' energy: -58.311
flat angles P-C4'-P energy: -36.238
tors. eta vs tors. theta energy: -60.342
Dist. restrs. and SS energy: 5.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 450
Temperature: 0.800000
Total energy: -1163.248055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.248055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.752457 (E_RNA)
where:
Base-Base interactions energy: -850.310
where: short stacking energy: -310.320
Base-Backbone interact. energy: -1.528
local terms energy: -311.915111
where:
bonds (distance) C4'-P energy: -55.780
bonds (distance) P-C4' energy: -57.166
flat angles C4'-P-C4' energy: -67.976
flat angles P-C4'-P energy: -48.114
tors. eta vs tors. theta energy: -82.879
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: 2, replica: 5
=====================================
Write number: 450
Temperature: 0.861111
Total energy: -1133.070456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.070456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.661381 (E_RNA)
where:
Base-Base interactions energy: -809.396
where: short stacking energy: -304.743
Base-Backbone interact. energy: -0.821
local terms energy: -323.443753
where:
bonds (distance) C4'-P energy: -57.975
bonds (distance) P-C4' energy: -59.453
flat angles C4'-P-C4' energy: -70.326
flat angles P-C4'-P energy: -46.175
tors. eta vs tors. theta energy: -89.515
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: 3, replica: 9
=====================================
Write number: 450
Temperature: 0.922222
Total energy: -1094.440434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.440434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.783578 (E_RNA)
where:
Base-Base interactions energy: -790.151
where: short stacking energy: -300.760
Base-Backbone interact. energy: 1.128
local terms energy: -305.760601
where:
bonds (distance) C4'-P energy: -52.072
bonds (distance) P-C4' energy: -66.465
flat angles C4'-P-C4' energy: -63.596
flat angles P-C4'-P energy: -39.699
tors. eta vs tors. theta energy: -83.929
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: 4
=====================================
Write number: 450
Temperature: 0.983333
Total energy: -1079.573746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.573746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.797297 (E_RNA)
where:
Base-Base interactions energy: -772.741
where: short stacking energy: -297.422
Base-Backbone interact. energy: 0.742
local terms energy: -307.797619
where:
bonds (distance) C4'-P energy: -51.853
bonds (distance) P-C4' energy: -61.570
flat angles C4'-P-C4' energy: -64.672
flat angles P-C4'-P energy: -45.016
tors. eta vs tors. theta energy: -84.687
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 450
Temperature: 1.044444
Total energy: -1029.672434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.672434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.608127 (E_RNA)
where:
Base-Base interactions energy: -727.206
where: short stacking energy: -280.965
Base-Backbone interact. energy: -0.626
local terms energy: -302.776213
where:
bonds (distance) C4'-P energy: -60.410
bonds (distance) P-C4' energy: -63.702
flat angles C4'-P-C4' energy: -57.811
flat angles P-C4'-P energy: -40.668
tors. eta vs tors. theta energy: -80.184
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: 450
Temperature: 1.105556
Total energy: -1001.524212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.524212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.735780 (E_RNA)
where:
Base-Base interactions energy: -715.255
where: short stacking energy: -268.775
Base-Backbone interact. energy: -3.127
local terms energy: -284.352953
where:
bonds (distance) C4'-P energy: -47.326
bonds (distance) P-C4' energy: -58.772
flat angles C4'-P-C4' energy: -60.143
flat angles P-C4'-P energy: -44.873
tors. eta vs tors. theta energy: -73.239
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: 3
=====================================
Write number: 450
Temperature: 1.166667
Total energy: -948.400902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.400902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.251177 (E_RNA)
where:
Base-Base interactions energy: -683.070
where: short stacking energy: -266.847
Base-Backbone interact. energy: 1.934
local terms energy: -276.114283
where:
bonds (distance) C4'-P energy: -47.070
bonds (distance) P-C4' energy: -62.118
flat angles C4'-P-C4' energy: -56.938
flat angles P-C4'-P energy: -36.566
tors. eta vs tors. theta energy: -73.422
Dist. restrs. and SS energy: 8.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 450
Temperature: 1.227778
Total energy: -908.943804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.943804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.146402 (E_RNA)
where:
Base-Base interactions energy: -666.297
where: short stacking energy: -261.527
Base-Backbone interact. energy: 7.400
local terms energy: -254.248584
where:
bonds (distance) C4'-P energy: -51.946
bonds (distance) P-C4' energy: -40.894
flat angles C4'-P-C4' energy: -55.158
flat angles P-C4'-P energy: -35.293
tors. eta vs tors. theta energy: -70.957
Dist. restrs. and SS energy: 4.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 450
Temperature: 1.288889
Total energy: -878.662358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.662358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.180768 (E_RNA)
where:
Base-Base interactions energy: -626.033
where: short stacking energy: -235.104
Base-Backbone interact. energy: 0.821
local terms energy: -256.969015
where:
bonds (distance) C4'-P energy: -40.985
bonds (distance) P-C4' energy: -55.554
flat angles C4'-P-C4' energy: -48.949
flat angles P-C4'-P energy: -42.669
tors. eta vs tors. theta energy: -68.812
Dist. restrs. and SS energy: 3.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -834.482202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.482202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.621537 (E_RNA)
where:
Base-Base interactions energy: -620.490
where: short stacking energy: -223.774
Base-Backbone interact. energy: -0.708
local terms energy: -221.423481
where:
bonds (distance) C4'-P energy: -53.215
bonds (distance) P-C4' energy: -46.167
flat angles C4'-P-C4' energy: -52.318
flat angles P-C4'-P energy: -17.718
tors. eta vs tors. theta energy: -52.005
Dist. restrs. and SS energy: 8.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 451
Temperature: 0.800000
Total energy: -1135.254066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.254066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.484028 (E_RNA)
where:
Base-Base interactions energy: -808.637
where: short stacking energy: -309.443
Base-Backbone interact. energy: -2.891
local terms energy: -323.956082
where:
bonds (distance) C4'-P energy: -64.343
bonds (distance) P-C4' energy: -62.606
flat angles C4'-P-C4' energy: -68.834
flat angles P-C4'-P energy: -43.761
tors. eta vs tors. theta energy: -84.412
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 451
Temperature: 0.861111
Total energy: -1122.731829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.731829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.125879 (E_RNA)
where:
Base-Base interactions energy: -814.442
where: short stacking energy: -304.378
Base-Backbone interact. energy: 1.948
local terms energy: -311.632226
where:
bonds (distance) C4'-P energy: -62.300
bonds (distance) P-C4' energy: -55.946
flat angles C4'-P-C4' energy: -64.185
flat angles P-C4'-P energy: -42.971
tors. eta vs tors. theta energy: -86.231
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: 3, replica: 9
=====================================
Write number: 451
Temperature: 0.922222
Total energy: -1087.208401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.208401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.828627 (E_RNA)
where:
Base-Base interactions energy: -802.814
where: short stacking energy: -298.622
Base-Backbone interact. energy: -1.408
local terms energy: -283.606860
where:
bonds (distance) C4'-P energy: -52.719
bonds (distance) P-C4' energy: -54.138
flat angles C4'-P-C4' energy: -62.621
flat angles P-C4'-P energy: -35.250
tors. eta vs tors. theta energy: -78.880
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 451
Temperature: 0.983333
Total energy: -1074.833872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.833872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.849955 (E_RNA)
where:
Base-Base interactions energy: -782.979
where: short stacking energy: -298.769
Base-Backbone interact. energy: 2.203
local terms energy: -295.073660
where:
bonds (distance) C4'-P energy: -53.270
bonds (distance) P-C4' energy: -54.380
flat angles C4'-P-C4' energy: -69.002
flat angles P-C4'-P energy: -36.436
tors. eta vs tors. theta energy: -81.985
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 451
Temperature: 1.044444
Total energy: -1032.508808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.508808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.609957 (E_RNA)
where:
Base-Base interactions energy: -745.459
where: short stacking energy: -278.222
Base-Backbone interact. energy: -3.029
local terms energy: -285.121895
where:
bonds (distance) C4'-P energy: -55.548
bonds (distance) P-C4' energy: -56.242
flat angles C4'-P-C4' energy: -61.806
flat angles P-C4'-P energy: -33.647
tors. eta vs tors. theta energy: -77.879
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 451
Temperature: 1.105556
Total energy: -1021.449406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.449406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.972309 (E_RNA)
where:
Base-Base interactions energy: -727.911
where: short stacking energy: -279.125
Base-Backbone interact. energy: 1.295
local terms energy: -296.356063
where:
bonds (distance) C4'-P energy: -55.684
bonds (distance) P-C4' energy: -58.096
flat angles C4'-P-C4' energy: -65.725
flat angles P-C4'-P energy: -43.177
tors. eta vs tors. theta energy: -73.675
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: 3
=====================================
Write number: 451
Temperature: 1.166667
Total energy: -935.022191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.022191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.742758 (E_RNA)
where:
Base-Base interactions energy: -665.156
where: short stacking energy: -256.849
Base-Backbone interact. energy: -0.616
local terms energy: -275.970661
where:
bonds (distance) C4'-P energy: -49.310
bonds (distance) P-C4' energy: -58.046
flat angles C4'-P-C4' energy: -54.456
flat angles P-C4'-P energy: -39.708
tors. eta vs tors. theta energy: -74.451
Dist. restrs. and SS energy: 6.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 451
Temperature: 1.227778
Total energy: -898.459306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.459306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.149198 (E_RNA)
where:
Base-Base interactions energy: -663.579
where: short stacking energy: -254.983
Base-Backbone interact. energy: -1.363
local terms energy: -235.207225
where:
bonds (distance) C4'-P energy: -44.440
bonds (distance) P-C4' energy: -51.310
flat angles C4'-P-C4' energy: -53.311
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -63.200
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: 9, replica: 7
=====================================
Write number: 451
Temperature: 1.288889
Total energy: -895.940739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.940739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.371972 (E_RNA)
where:
Base-Base interactions energy: -646.475
where: short stacking energy: -243.657
Base-Backbone interact. energy: 1.490
local terms energy: -256.387343
where:
bonds (distance) C4'-P energy: -55.222
bonds (distance) P-C4' energy: -51.027
flat angles C4'-P-C4' energy: -48.891
flat angles P-C4'-P energy: -31.682
tors. eta vs tors. theta energy: -69.565
Dist. restrs. and SS energy: 5.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -826.052556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.052556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.517857 (E_RNA)
where:
Base-Base interactions energy: -612.331
where: short stacking energy: -235.265
Base-Backbone interact. energy: -1.914
local terms energy: -220.273217
where:
bonds (distance) C4'-P energy: -39.451
bonds (distance) P-C4' energy: -47.995
flat angles C4'-P-C4' energy: -50.406
flat angles P-C4'-P energy: -27.071
tors. eta vs tors. theta energy: -55.350
Dist. restrs. and SS energy: 8.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 452
Temperature: 0.800000
Total energy: -1143.798011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.798011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.014419 (E_RNA)
where:
Base-Base interactions energy: -827.105
where: short stacking energy: -309.053
Base-Backbone interact. energy: -1.730
local terms energy: -315.178905
where:
bonds (distance) C4'-P energy: -56.787
bonds (distance) P-C4' energy: -62.645
flat angles C4'-P-C4' energy: -69.011
flat angles P-C4'-P energy: -46.052
tors. eta vs tors. theta energy: -80.683
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 452
Temperature: 0.861111
Total energy: -1123.665460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.665460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.210623 (E_RNA)
where:
Base-Base interactions energy: -809.733
where: short stacking energy: -306.008
Base-Backbone interact. energy: -0.710
local terms energy: -313.767610
where:
bonds (distance) C4'-P energy: -62.560
bonds (distance) P-C4' energy: -56.020
flat angles C4'-P-C4' energy: -69.796
flat angles P-C4'-P energy: -43.018
tors. eta vs tors. theta energy: -82.375
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 452
Temperature: 0.922222
Total energy: -1108.397466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.397466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.468899 (E_RNA)
where:
Base-Base interactions energy: -808.999
where: short stacking energy: -294.389
Base-Backbone interact. energy: -0.858
local terms energy: -299.611860
where:
bonds (distance) C4'-P energy: -60.149
bonds (distance) P-C4' energy: -60.134
flat angles C4'-P-C4' energy: -60.896
flat angles P-C4'-P energy: -34.170
tors. eta vs tors. theta energy: -84.263
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 452
Temperature: 0.983333
Total energy: -1072.655115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.655115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.171604 (E_RNA)
where:
Base-Base interactions energy: -763.829
where: short stacking energy: -291.143
Base-Backbone interact. energy: -1.586
local terms energy: -307.756308
where:
bonds (distance) C4'-P energy: -55.234
bonds (distance) P-C4' energy: -59.945
flat angles C4'-P-C4' energy: -60.164
flat angles P-C4'-P energy: -48.854
tors. eta vs tors. theta energy: -83.558
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 452
Temperature: 1.044444
Total energy: -1027.588326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.588326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.447616 (E_RNA)
where:
Base-Base interactions energy: -731.983
where: short stacking energy: -275.984
Base-Backbone interact. energy: -1.970
local terms energy: -294.494176
where:
bonds (distance) C4'-P energy: -54.669
bonds (distance) P-C4' energy: -60.657
flat angles C4'-P-C4' energy: -64.257
flat angles P-C4'-P energy: -35.854
tors. eta vs tors. theta energy: -79.057
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: 10
=====================================
Write number: 452
Temperature: 1.105556
Total energy: -1000.412714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.412714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.002004 (E_RNA)
where:
Base-Base interactions energy: -717.955
where: short stacking energy: -273.987
Base-Backbone interact. energy: 2.845
local terms energy: -285.891334
where:
bonds (distance) C4'-P energy: -52.518
bonds (distance) P-C4' energy: -53.492
flat angles C4'-P-C4' energy: -66.490
flat angles P-C4'-P energy: -37.439
tors. eta vs tors. theta energy: -75.952
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 452
Temperature: 1.166667
Total energy: -939.257400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.257400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.791514 (E_RNA)
where:
Base-Base interactions energy: -683.225
where: short stacking energy: -244.361
Base-Backbone interact. energy: 3.601
local terms energy: -264.166928
where:
bonds (distance) C4'-P energy: -58.651
bonds (distance) P-C4' energy: -48.151
flat angles C4'-P-C4' energy: -54.854
flat angles P-C4'-P energy: -35.321
tors. eta vs tors. theta energy: -67.191
Dist. restrs. and SS energy: 4.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 452
Temperature: 1.227778
Total energy: -894.223125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.223125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.304326 (E_RNA)
where:
Base-Base interactions energy: -645.175
where: short stacking energy: -241.997
Base-Backbone interact. energy: 0.241
local terms energy: -252.370449
where:
bonds (distance) C4'-P energy: -54.063
bonds (distance) P-C4' energy: -43.504
flat angles C4'-P-C4' energy: -51.829
flat angles P-C4'-P energy: -40.736
tors. eta vs tors. theta energy: -62.239
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: 9, replica: 7
=====================================
Write number: 452
Temperature: 1.288889
Total energy: -868.910016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.910016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.208784 (E_RNA)
where:
Base-Base interactions energy: -637.993
where: short stacking energy: -252.068
Base-Backbone interact. energy: 0.228
local terms energy: -235.444146
where:
bonds (distance) C4'-P energy: -48.505
bonds (distance) P-C4' energy: -42.307
flat angles C4'-P-C4' energy: -52.363
flat angles P-C4'-P energy: -31.619
tors. eta vs tors. theta energy: -60.650
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: 8
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -825.186968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.186968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.660600 (E_RNA)
where:
Base-Base interactions energy: -602.911
where: short stacking energy: -229.750
Base-Backbone interact. energy: -1.527
local terms energy: -233.222211
where:
bonds (distance) C4'-P energy: -39.129
bonds (distance) P-C4' energy: -38.087
flat angles C4'-P-C4' energy: -59.135
flat angles P-C4'-P energy: -34.917
tors. eta vs tors. theta energy: -61.954
Dist. restrs. and SS energy: 12.474 (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: 6
=====================================
Write number: 453
Temperature: 0.800000
Total energy: -1148.170175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.170175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.498514 (E_RNA)
where:
Base-Base interactions energy: -823.459
where: short stacking energy: -311.675
Base-Backbone interact. energy: 2.622
local terms energy: -328.661586
where:
bonds (distance) C4'-P energy: -66.755
bonds (distance) P-C4' energy: -58.787
flat angles C4'-P-C4' energy: -70.319
flat angles P-C4'-P energy: -45.203
tors. eta vs tors. theta energy: -87.597
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: 2, replica: 9
=====================================
Write number: 453
Temperature: 0.861111
Total energy: -1132.171194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.171194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.159484 (E_RNA)
where:
Base-Base interactions energy: -816.067
where: short stacking energy: -315.960
Base-Backbone interact. energy: -2.448
local terms energy: -314.644310
where:
bonds (distance) C4'-P energy: -54.777
bonds (distance) P-C4' energy: -62.444
flat angles C4'-P-C4' energy: -66.626
flat angles P-C4'-P energy: -46.346
tors. eta vs tors. theta energy: -84.451
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: 3, replica: 5
=====================================
Write number: 453
Temperature: 0.922222
Total energy: -1126.039007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.039007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.961664 (E_RNA)
where:
Base-Base interactions energy: -800.213
where: short stacking energy: -310.834
Base-Backbone interact. energy: 0.258
local terms energy: -327.006045
where:
bonds (distance) C4'-P energy: -64.297
bonds (distance) P-C4' energy: -61.026
flat angles C4'-P-C4' energy: -66.341
flat angles P-C4'-P energy: -47.665
tors. eta vs tors. theta energy: -87.677
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: 4
=====================================
Write number: 453
Temperature: 0.983333
Total energy: -1069.201427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.201427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.301221 (E_RNA)
where:
Base-Base interactions energy: -759.087
where: short stacking energy: -298.209
Base-Backbone interact. energy: -2.097
local terms energy: -310.117367
where:
bonds (distance) C4'-P energy: -60.482
bonds (distance) P-C4' energy: -52.376
flat angles C4'-P-C4' energy: -68.139
flat angles P-C4'-P energy: -47.955
tors. eta vs tors. theta energy: -81.165
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: 5, replica: 2
=====================================
Write number: 453
Temperature: 1.044444
Total energy: -1026.750652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.750652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.478088 (E_RNA)
where:
Base-Base interactions energy: -744.497
where: short stacking energy: -286.831
Base-Backbone interact. energy: 0.580
local terms energy: -283.560930
where:
bonds (distance) C4'-P energy: -57.860
bonds (distance) P-C4' energy: -45.031
flat angles C4'-P-C4' energy: -61.197
flat angles P-C4'-P energy: -40.972
tors. eta vs tors. theta energy: -78.501
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: 6, replica: 10
=====================================
Write number: 453
Temperature: 1.105556
Total energy: -1015.507377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.507377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.159368 (E_RNA)
where:
Base-Base interactions energy: -751.762
where: short stacking energy: -282.784
Base-Backbone interact. energy: 10.337
local terms energy: -274.734517
where:
bonds (distance) C4'-P energy: -51.748
bonds (distance) P-C4' energy: -46.486
flat angles C4'-P-C4' energy: -59.498
flat angles P-C4'-P energy: -47.066
tors. eta vs tors. theta energy: -69.937
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: 7, replica: 3
=====================================
Write number: 453
Temperature: 1.166667
Total energy: -951.132064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.132064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.394808 (E_RNA)
where:
Base-Base interactions energy: -698.365
where: short stacking energy: -279.617
Base-Backbone interact. energy: -0.052
local terms energy: -258.977978
where:
bonds (distance) C4'-P energy: -46.461
bonds (distance) P-C4' energy: -49.082
flat angles C4'-P-C4' energy: -58.724
flat angles P-C4'-P energy: -30.677
tors. eta vs tors. theta energy: -74.034
Dist. restrs. and SS energy: 6.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 453
Temperature: 1.227778
Total energy: -937.818166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.818166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.844144 (E_RNA)
where:
Base-Base interactions energy: -680.485
where: short stacking energy: -266.153
Base-Backbone interact. energy: 2.347
local terms energy: -260.705433
where:
bonds (distance) C4'-P energy: -41.637
bonds (distance) P-C4' energy: -46.790
flat angles C4'-P-C4' energy: -58.282
flat angles P-C4'-P energy: -41.835
tors. eta vs tors. theta energy: -72.161
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 453
Temperature: 1.288889
Total energy: -895.918698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.918698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.783301 (E_RNA)
where:
Base-Base interactions energy: -632.395
where: short stacking energy: -232.362
Base-Backbone interact. energy: -1.789
local terms energy: -264.599587
where:
bonds (distance) C4'-P energy: -50.701
bonds (distance) P-C4' energy: -48.111
flat angles C4'-P-C4' energy: -54.996
flat angles P-C4'-P energy: -40.273
tors. eta vs tors. theta energy: -70.518
Dist. restrs. and SS energy: 2.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -831.053105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.053105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.976181 (E_RNA)
where:
Base-Base interactions energy: -601.731
where: short stacking energy: -227.581
Base-Backbone interact. energy: -0.259
local terms energy: -239.986734
where:
bonds (distance) C4'-P energy: -49.088
bonds (distance) P-C4' energy: -43.262
flat angles C4'-P-C4' energy: -50.143
flat angles P-C4'-P energy: -30.056
tors. eta vs tors. theta energy: -67.438
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: 1, replica: 9
=====================================
Write number: 454
Temperature: 0.800000
Total energy: -1151.937026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.937026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.425960 (E_RNA)
where:
Base-Base interactions energy: -834.889
where: short stacking energy: -316.934
Base-Backbone interact. energy: -0.937
local terms energy: -316.599729
where:
bonds (distance) C4'-P energy: -56.180
bonds (distance) P-C4' energy: -60.650
flat angles C4'-P-C4' energy: -72.083
flat angles P-C4'-P energy: -39.608
tors. eta vs tors. theta energy: -88.078
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: 454
Temperature: 0.861111
Total energy: -1130.856289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.856289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.181579 (E_RNA)
where:
Base-Base interactions energy: -809.707
where: short stacking energy: -304.627
Base-Backbone interact. energy: -0.894
local terms energy: -320.580268
where:
bonds (distance) C4'-P energy: -57.152
bonds (distance) P-C4' energy: -61.282
flat angles C4'-P-C4' energy: -67.542
flat angles P-C4'-P energy: -51.445
tors. eta vs tors. theta energy: -83.159
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 454
Temperature: 0.922222
Total energy: -1094.847822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.847822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.787762 (E_RNA)
where:
Base-Base interactions energy: -781.992
where: short stacking energy: -310.774
Base-Backbone interact. energy: 0.107
local terms energy: -313.902067
where:
bonds (distance) C4'-P energy: -59.208
bonds (distance) P-C4' energy: -58.128
flat angles C4'-P-C4' energy: -62.140
flat angles P-C4'-P energy: -49.767
tors. eta vs tors. theta energy: -84.660
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: 4, replica: 5
=====================================
Write number: 454
Temperature: 0.983333
Total energy: -1074.465705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.465705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.995010 (E_RNA)
where:
Base-Base interactions energy: -773.976
where: short stacking energy: -301.045
Base-Backbone interact. energy: -0.883
local terms energy: -300.135153
where:
bonds (distance) C4'-P energy: -59.854
bonds (distance) P-C4' energy: -43.160
flat angles C4'-P-C4' energy: -65.385
flat angles P-C4'-P energy: -44.402
tors. eta vs tors. theta energy: -87.335
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: 5, replica: 2
=====================================
Write number: 454
Temperature: 1.044444
Total energy: -1025.057562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.057562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.702205 (E_RNA)
where:
Base-Base interactions energy: -724.738
where: short stacking energy: -285.906
Base-Backbone interact. energy: 0.677
local terms energy: -301.641735
where:
bonds (distance) C4'-P energy: -59.454
bonds (distance) P-C4' energy: -51.145
flat angles C4'-P-C4' energy: -65.658
flat angles P-C4'-P energy: -42.313
tors. eta vs tors. theta energy: -83.072
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 454
Temperature: 1.105556
Total energy: -1006.565987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.565987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.652146 (E_RNA)
where:
Base-Base interactions energy: -727.952
where: short stacking energy: -267.758
Base-Backbone interact. energy: -0.210
local terms energy: -279.490209
where:
bonds (distance) C4'-P energy: -55.239
bonds (distance) P-C4' energy: -41.733
flat angles C4'-P-C4' energy: -56.551
flat angles P-C4'-P energy: -50.225
tors. eta vs tors. theta energy: -75.743
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 454
Temperature: 1.166667
Total energy: -934.377858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.377858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.404743 (E_RNA)
where:
Base-Base interactions energy: -667.473
where: short stacking energy: -250.033
Base-Backbone interact. energy: 0.232
local terms energy: -270.163851
where:
bonds (distance) C4'-P energy: -47.565
bonds (distance) P-C4' energy: -57.341
flat angles C4'-P-C4' energy: -63.101
flat angles P-C4'-P energy: -37.494
tors. eta vs tors. theta energy: -64.663
Dist. restrs. and SS energy: 3.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 454
Temperature: 1.227778
Total energy: -905.669912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.669912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.983896 (E_RNA)
where:
Base-Base interactions energy: -660.023
where: short stacking energy: -247.044
Base-Backbone interact. energy: 1.740
local terms energy: -248.700965
where:
bonds (distance) C4'-P energy: -36.909
bonds (distance) P-C4' energy: -54.073
flat angles C4'-P-C4' energy: -57.016
flat angles P-C4'-P energy: -40.234
tors. eta vs tors. theta energy: -60.469
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 454
Temperature: 1.288889
Total energy: -887.988777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.988777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.002668 (E_RNA)
where:
Base-Base interactions energy: -655.125
where: short stacking energy: -263.567
Base-Backbone interact. energy: 3.324
local terms energy: -239.201551
where:
bonds (distance) C4'-P energy: -42.338
bonds (distance) P-C4' energy: -46.403
flat angles C4'-P-C4' energy: -48.902
flat angles P-C4'-P energy: -32.667
tors. eta vs tors. theta energy: -68.891
Dist. restrs. and SS energy: 3.014 (S_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: 454
Temperature: 1.350000
Total energy: -835.005574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.005574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.959583 (E_RNA)
where:
Base-Base interactions energy: -610.324
where: short stacking energy: -245.656
Base-Backbone interact. energy: 2.120
local terms energy: -236.756131
where:
bonds (distance) C4'-P energy: -38.920
bonds (distance) P-C4' energy: -51.787
flat angles C4'-P-C4' energy: -52.963
flat angles P-C4'-P energy: -28.268
tors. eta vs tors. theta energy: -64.818
Dist. restrs. and SS energy: 9.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 455
Temperature: 0.800000
Total energy: -1150.336355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.336355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.244264 (E_RNA)
where:
Base-Base interactions energy: -827.548
where: short stacking energy: -316.384
Base-Backbone interact. energy: -0.035
local terms energy: -323.660758
where:
bonds (distance) C4'-P energy: -61.436
bonds (distance) P-C4' energy: -70.633
flat angles C4'-P-C4' energy: -70.857
flat angles P-C4'-P energy: -37.841
tors. eta vs tors. theta energy: -82.895
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: 2, replica: 6
=====================================
Write number: 455
Temperature: 0.861111
Total energy: -1118.061398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.061398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.729602 (E_RNA)
where:
Base-Base interactions energy: -803.699
where: short stacking energy: -313.433
Base-Backbone interact. energy: -1.283
local terms energy: -313.748128
where:
bonds (distance) C4'-P energy: -57.806
bonds (distance) P-C4' energy: -59.020
flat angles C4'-P-C4' energy: -68.049
flat angles P-C4'-P energy: -42.204
tors. eta vs tors. theta energy: -86.669
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: 4
=====================================
Write number: 455
Temperature: 0.922222
Total energy: -1095.369727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.369727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.906933 (E_RNA)
where:
Base-Base interactions energy: -791.003
where: short stacking energy: -301.365
Base-Backbone interact. energy: -1.072
local terms energy: -303.831592
where:
bonds (distance) C4'-P energy: -48.076
bonds (distance) P-C4' energy: -58.895
flat angles C4'-P-C4' energy: -67.786
flat angles P-C4'-P energy: -43.192
tors. eta vs tors. theta energy: -85.882
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: 5
=====================================
Write number: 455
Temperature: 0.983333
Total energy: -1099.417567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.417567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.867090 (E_RNA)
where:
Base-Base interactions energy: -796.523
where: short stacking energy: -294.616
Base-Backbone interact. energy: -0.470
local terms energy: -302.874444
where:
bonds (distance) C4'-P energy: -53.428
bonds (distance) P-C4' energy: -57.362
flat angles C4'-P-C4' energy: -63.862
flat angles P-C4'-P energy: -40.187
tors. eta vs tors. theta energy: -88.036
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 455
Temperature: 1.044444
Total energy: -1046.015724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.015724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.875774 (E_RNA)
where:
Base-Base interactions energy: -742.126
where: short stacking energy: -288.595
Base-Backbone interact. energy: 0.282
local terms energy: -305.031461
where:
bonds (distance) C4'-P energy: -60.057
bonds (distance) P-C4' energy: -66.804
flat angles C4'-P-C4' energy: -62.076
flat angles P-C4'-P energy: -39.372
tors. eta vs tors. theta energy: -76.722
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 455
Temperature: 1.105556
Total energy: -1002.486314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.486314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.709400 (E_RNA)
where:
Base-Base interactions energy: -721.391
where: short stacking energy: -285.773
Base-Backbone interact. energy: -1.614
local terms energy: -283.705169
where:
bonds (distance) C4'-P energy: -45.714
bonds (distance) P-C4' energy: -61.376
flat angles C4'-P-C4' energy: -57.346
flat angles P-C4'-P energy: -45.463
tors. eta vs tors. theta energy: -73.807
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: 7, replica: 3
=====================================
Write number: 455
Temperature: 1.166667
Total energy: -960.320006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.320006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.778396 (E_RNA)
where:
Base-Base interactions energy: -701.879
where: short stacking energy: -266.230
Base-Backbone interact. energy: -0.731
local terms energy: -260.168496
where:
bonds (distance) C4'-P energy: -45.208
bonds (distance) P-C4' energy: -58.785
flat angles C4'-P-C4' energy: -50.137
flat angles P-C4'-P energy: -35.879
tors. eta vs tors. theta energy: -70.159
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: 8, replica: 1
=====================================
Write number: 455
Temperature: 1.227778
Total energy: -898.784554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.784554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.077506 (E_RNA)
where:
Base-Base interactions energy: -659.034
where: short stacking energy: -251.196
Base-Backbone interact. energy: -2.009
local terms energy: -241.033855
where:
bonds (distance) C4'-P energy: -48.229
bonds (distance) P-C4' energy: -46.699
flat angles C4'-P-C4' energy: -47.729
flat angles P-C4'-P energy: -41.908
tors. eta vs tors. theta energy: -56.468
Dist. restrs. and SS energy: 3.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 455
Temperature: 1.288889
Total energy: -888.531650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.531650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.270916 (E_RNA)
where:
Base-Base interactions energy: -633.539
where: short stacking energy: -234.844
Base-Backbone interact. energy: -0.994
local terms energy: -260.737661
where:
bonds (distance) C4'-P energy: -52.406
bonds (distance) P-C4' energy: -51.898
flat angles C4'-P-C4' energy: -56.326
flat angles P-C4'-P energy: -33.956
tors. eta vs tors. theta energy: -66.152
Dist. restrs. and SS energy: 6.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -812.432951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.432951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.601224 (E_RNA)
where:
Base-Base interactions energy: -608.963
where: short stacking energy: -231.212
Base-Backbone interact. energy: 1.392
local terms energy: -214.029497
where:
bonds (distance) C4'-P energy: -42.504
bonds (distance) P-C4' energy: -32.969
flat angles C4'-P-C4' energy: -58.050
flat angles P-C4'-P energy: -26.248
tors. eta vs tors. theta energy: -54.258
Dist. restrs. and SS energy: 9.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 456
Temperature: 0.800000
Total energy: -1145.349773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.349773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.289550 (E_RNA)
where:
Base-Base interactions energy: -820.494
where: short stacking energy: -302.340
Base-Backbone interact. energy: -2.045
local terms energy: -323.750952
where:
bonds (distance) C4'-P energy: -61.055
bonds (distance) P-C4' energy: -65.427
flat angles C4'-P-C4' energy: -65.648
flat angles P-C4'-P energy: -46.318
tors. eta vs tors. theta energy: -85.303
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: 2, replica: 6
=====================================
Write number: 456
Temperature: 0.861111
Total energy: -1134.864583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.864583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.326203 (E_RNA)
where:
Base-Base interactions energy: -808.589
where: short stacking energy: -307.399
Base-Backbone interact. energy: -0.808
local terms energy: -325.929067
where:
bonds (distance) C4'-P energy: -63.655
bonds (distance) P-C4' energy: -66.944
flat angles C4'-P-C4' energy: -67.805
flat angles P-C4'-P energy: -44.596
tors. eta vs tors. theta energy: -82.929
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 456
Temperature: 0.922222
Total energy: -1087.197030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.197030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.644853 (E_RNA)
where:
Base-Base interactions energy: -786.050
where: short stacking energy: -298.965
Base-Backbone interact. energy: 0.147
local terms energy: -301.742075
where:
bonds (distance) C4'-P energy: -52.144
bonds (distance) P-C4' energy: -52.237
flat angles C4'-P-C4' energy: -68.090
flat angles P-C4'-P energy: -45.554
tors. eta vs tors. theta energy: -83.717
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 456
Temperature: 0.983333
Total energy: -1059.496993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.496993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.353211 (E_RNA)
where:
Base-Base interactions energy: -758.452
where: short stacking energy: -300.632
Base-Backbone interact. energy: -0.870
local terms energy: -301.030815
where:
bonds (distance) C4'-P energy: -55.812
bonds (distance) P-C4' energy: -52.370
flat angles C4'-P-C4' energy: -66.876
flat angles P-C4'-P energy: -41.782
tors. eta vs tors. theta energy: -84.190
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 456
Temperature: 1.044444
Total energy: -1029.714974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.714974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.931573 (E_RNA)
where:
Base-Base interactions energy: -738.881
where: short stacking energy: -291.818
Base-Backbone interact. energy: -1.607
local terms energy: -290.444222
where:
bonds (distance) C4'-P energy: -59.529
bonds (distance) P-C4' energy: -49.385
flat angles C4'-P-C4' energy: -60.343
flat angles P-C4'-P energy: -43.820
tors. eta vs tors. theta energy: -77.367
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: 6, replica: 10
=====================================
Write number: 456
Temperature: 1.105556
Total energy: -1010.321300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.321300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.693717 (E_RNA)
where:
Base-Base interactions energy: -726.315
where: short stacking energy: -272.529
Base-Backbone interact. energy: 1.778
local terms energy: -291.155985
where:
bonds (distance) C4'-P energy: -60.451
bonds (distance) P-C4' energy: -62.463
flat angles C4'-P-C4' energy: -57.166
flat angles P-C4'-P energy: -38.015
tors. eta vs tors. theta energy: -73.061
Dist. restrs. and SS energy: 5.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 456
Temperature: 1.166667
Total energy: -951.659143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.659143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.527628 (E_RNA)
where:
Base-Base interactions energy: -699.889
where: short stacking energy: -263.894
Base-Backbone interact. energy: -0.189
local terms energy: -253.449513
where:
bonds (distance) C4'-P energy: -35.626
bonds (distance) P-C4' energy: -48.380
flat angles C4'-P-C4' energy: -64.714
flat angles P-C4'-P energy: -40.273
tors. eta vs tors. theta energy: -64.457
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: 8, replica: 1
=====================================
Write number: 456
Temperature: 1.227778
Total energy: -919.019855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.019855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.477911 (E_RNA)
where:
Base-Base interactions energy: -655.741
where: short stacking energy: -253.456
Base-Backbone interact. energy: -1.203
local terms energy: -265.533987
where:
bonds (distance) C4'-P energy: -53.209
bonds (distance) P-C4' energy: -54.719
flat angles C4'-P-C4' energy: -59.553
flat angles P-C4'-P energy: -28.695
tors. eta vs tors. theta energy: -69.358
Dist. restrs. and SS energy: 3.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 456
Temperature: 1.288889
Total energy: -891.684651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.684651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.251608 (E_RNA)
where:
Base-Base interactions energy: -648.564
where: short stacking energy: -239.249
Base-Backbone interact. energy: -3.127
local terms energy: -241.560999
where:
bonds (distance) C4'-P energy: -51.412
bonds (distance) P-C4' energy: -47.142
flat angles C4'-P-C4' energy: -45.066
flat angles P-C4'-P energy: -36.075
tors. eta vs tors. theta energy: -61.867
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -813.439382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.439382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.858437 (E_RNA)
where:
Base-Base interactions energy: -597.574
where: short stacking energy: -222.724
Base-Backbone interact. energy: -2.781
local terms energy: -224.503573
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -57.947
flat angles C4'-P-C4' energy: -47.410
flat angles P-C4'-P energy: -38.220
tors. eta vs tors. theta energy: -53.065
Dist. restrs. and SS energy: 11.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 457
Temperature: 0.800000
Total energy: -1133.353104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.353104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.922957 (E_RNA)
where:
Base-Base interactions energy: -812.216
where: short stacking energy: -303.650
Base-Backbone interact. energy: -1.557
local terms energy: -320.150408
where:
bonds (distance) C4'-P energy: -59.603
bonds (distance) P-C4' energy: -61.927
flat angles C4'-P-C4' energy: -64.951
flat angles P-C4'-P energy: -47.324
tors. eta vs tors. theta energy: -86.346
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: 457
Temperature: 0.861111
Total energy: -1126.448536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.448536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.826088 (E_RNA)
where:
Base-Base interactions energy: -801.738
where: short stacking energy: -309.877
Base-Backbone interact. energy: -0.273
local terms energy: -324.815285
where:
bonds (distance) C4'-P energy: -57.247
bonds (distance) P-C4' energy: -60.281
flat angles C4'-P-C4' energy: -69.220
flat angles P-C4'-P energy: -54.432
tors. eta vs tors. theta energy: -83.636
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: 5
=====================================
Write number: 457
Temperature: 0.922222
Total energy: -1101.077212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.077212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.815307 (E_RNA)
where:
Base-Base interactions energy: -800.772
where: short stacking energy: -291.567
Base-Backbone interact. energy: -0.976
local terms energy: -300.067689
where:
bonds (distance) C4'-P energy: -61.114
bonds (distance) P-C4' energy: -56.774
flat angles C4'-P-C4' energy: -60.909
flat angles P-C4'-P energy: -40.601
tors. eta vs tors. theta energy: -80.670
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: 457
Temperature: 0.983333
Total energy: -1047.548229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.548229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.986982 (E_RNA)
where:
Base-Base interactions energy: -733.378
where: short stacking energy: -284.848
Base-Backbone interact. energy: -1.072
local terms energy: -314.537024
where:
bonds (distance) C4'-P energy: -63.023
bonds (distance) P-C4' energy: -49.641
flat angles C4'-P-C4' energy: -68.256
flat angles P-C4'-P energy: -51.317
tors. eta vs tors. theta energy: -82.299
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: 2
=====================================
Write number: 457
Temperature: 1.044444
Total energy: -1024.660624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.660624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.464907 (E_RNA)
where:
Base-Base interactions energy: -728.366
where: short stacking energy: -275.758
Base-Backbone interact. energy: 1.773
local terms energy: -298.871034
where:
bonds (distance) C4'-P energy: -63.860
bonds (distance) P-C4' energy: -53.955
flat angles C4'-P-C4' energy: -63.650
flat angles P-C4'-P energy: -37.959
tors. eta vs tors. theta energy: -79.446
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 457
Temperature: 1.105556
Total energy: -1039.981477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.981477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.981327 (E_RNA)
where:
Base-Base interactions energy: -741.910
where: short stacking energy: -279.543
Base-Backbone interact. energy: -2.230
local terms energy: -300.840909
where:
bonds (distance) C4'-P energy: -55.725
bonds (distance) P-C4' energy: -59.624
flat angles C4'-P-C4' energy: -68.163
flat angles P-C4'-P energy: -42.072
tors. eta vs tors. theta energy: -75.258
Dist. restrs. and SS energy: 5.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 457
Temperature: 1.166667
Total energy: -976.568332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.568332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.285938 (E_RNA)
where:
Base-Base interactions energy: -713.618
where: short stacking energy: -275.606
Base-Backbone interact. energy: 0.796
local terms energy: -264.463742
where:
bonds (distance) C4'-P energy: -42.306
bonds (distance) P-C4' energy: -52.706
flat angles C4'-P-C4' energy: -60.445
flat angles P-C4'-P energy: -30.461
tors. eta vs tors. theta energy: -78.546
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 457
Temperature: 1.227778
Total energy: -914.815487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.815487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.045965 (E_RNA)
where:
Base-Base interactions energy: -659.429
where: short stacking energy: -252.120
Base-Backbone interact. energy: -0.971
local terms energy: -256.646693
where:
bonds (distance) C4'-P energy: -45.382
bonds (distance) P-C4' energy: -55.057
flat angles C4'-P-C4' energy: -57.445
flat angles P-C4'-P energy: -34.909
tors. eta vs tors. theta energy: -63.854
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 457
Temperature: 1.288889
Total energy: -886.129587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.129587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.095374 (E_RNA)
where:
Base-Base interactions energy: -635.369
where: short stacking energy: -239.068
Base-Backbone interact. energy: -2.640
local terms energy: -255.085884
where:
bonds (distance) C4'-P energy: -45.101
bonds (distance) P-C4' energy: -50.083
flat angles C4'-P-C4' energy: -48.290
flat angles P-C4'-P energy: -40.256
tors. eta vs tors. theta energy: -71.355
Dist. restrs. and SS energy: 6.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -818.928820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.928820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.855323 (E_RNA)
where:
Base-Base interactions energy: -588.202
where: short stacking energy: -237.064
Base-Backbone interact. energy: 1.392
local terms energy: -238.045357
where:
bonds (distance) C4'-P energy: -38.281
bonds (distance) P-C4' energy: -51.223
flat angles C4'-P-C4' energy: -53.925
flat angles P-C4'-P energy: -40.571
tors. eta vs tors. theta energy: -54.045
Dist. restrs. and SS energy: 5.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 458
Temperature: 0.800000
Total energy: -1134.879228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.879228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.594932 (E_RNA)
where:
Base-Base interactions energy: -805.226
where: short stacking energy: -317.522
Base-Backbone interact. energy: -1.149
local terms energy: -329.219802
where:
bonds (distance) C4'-P energy: -64.177
bonds (distance) P-C4' energy: -55.947
flat angles C4'-P-C4' energy: -77.537
flat angles P-C4'-P energy: -46.951
tors. eta vs tors. theta energy: -84.608
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: 9
=====================================
Write number: 458
Temperature: 0.861111
Total energy: -1112.972995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.972995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.361021 (E_RNA)
where:
Base-Base interactions energy: -790.335
where: short stacking energy: -291.773
Base-Backbone interact. energy: -0.249
local terms energy: -322.777695
where:
bonds (distance) C4'-P energy: -65.069
bonds (distance) P-C4' energy: -58.381
flat angles C4'-P-C4' energy: -63.723
flat angles P-C4'-P energy: -56.614
tors. eta vs tors. theta energy: -78.990
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 458
Temperature: 0.922222
Total energy: -1115.003656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.003656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.366619 (E_RNA)
where:
Base-Base interactions energy: -801.307
where: short stacking energy: -294.884
Base-Backbone interact. energy: -0.830
local terms energy: -313.229354
where:
bonds (distance) C4'-P energy: -59.178
bonds (distance) P-C4' energy: -61.467
flat angles C4'-P-C4' energy: -69.043
flat angles P-C4'-P energy: -40.861
tors. eta vs tors. theta energy: -82.681
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 458
Temperature: 0.983333
Total energy: -1069.115163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.115163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.304246 (E_RNA)
where:
Base-Base interactions energy: -771.177
where: short stacking energy: -295.382
Base-Backbone interact. energy: -1.237
local terms energy: -296.890760
where:
bonds (distance) C4'-P energy: -55.234
bonds (distance) P-C4' energy: -56.658
flat angles C4'-P-C4' energy: -65.559
flat angles P-C4'-P energy: -38.728
tors. eta vs tors. theta energy: -80.712
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 458
Temperature: 1.044444
Total energy: -1043.910413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.910413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.686604 (E_RNA)
where:
Base-Base interactions energy: -745.688
where: short stacking energy: -288.281
Base-Backbone interact. energy: 0.533
local terms energy: -299.530992
where:
bonds (distance) C4'-P energy: -54.228
bonds (distance) P-C4' energy: -56.740
flat angles C4'-P-C4' energy: -68.259
flat angles P-C4'-P energy: -42.765
tors. eta vs tors. theta energy: -77.539
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: 2
=====================================
Write number: 458
Temperature: 1.105556
Total energy: -1001.322078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.322078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.730253 (E_RNA)
where:
Base-Base interactions energy: -739.972
where: short stacking energy: -281.445
Base-Backbone interact. energy: -1.149
local terms energy: -261.610186
where:
bonds (distance) C4'-P energy: -47.295
bonds (distance) P-C4' energy: -52.053
flat angles C4'-P-C4' energy: -55.391
flat angles P-C4'-P energy: -30.726
tors. eta vs tors. theta energy: -76.145
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 458
Temperature: 1.166667
Total energy: -956.907064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.907064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.505349 (E_RNA)
where:
Base-Base interactions energy: -688.383
where: short stacking energy: -267.911
Base-Backbone interact. energy: 0.587
local terms energy: -270.708935
where:
bonds (distance) C4'-P energy: -43.914
bonds (distance) P-C4' energy: -55.311
flat angles C4'-P-C4' energy: -59.633
flat angles P-C4'-P energy: -36.136
tors. eta vs tors. theta energy: -75.715
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: 8, replica: 3
=====================================
Write number: 458
Temperature: 1.227778
Total energy: -942.515651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.515651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.747630 (E_RNA)
where:
Base-Base interactions energy: -668.943
where: short stacking energy: -253.308
Base-Backbone interact. energy: 1.295
local terms energy: -278.099560
where:
bonds (distance) C4'-P energy: -61.049
bonds (distance) P-C4' energy: -49.068
flat angles C4'-P-C4' energy: -49.889
flat angles P-C4'-P energy: -45.319
tors. eta vs tors. theta energy: -72.775
Dist. restrs. and SS energy: 3.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 458
Temperature: 1.288889
Total energy: -896.403622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.403622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.434417 (E_RNA)
where:
Base-Base interactions energy: -647.100
where: short stacking energy: -236.321
Base-Backbone interact. energy: -0.544
local terms energy: -256.791224
where:
bonds (distance) C4'-P energy: -48.189
bonds (distance) P-C4' energy: -42.256
flat angles C4'-P-C4' energy: -53.394
flat angles P-C4'-P energy: -39.090
tors. eta vs tors. theta energy: -73.862
Dist. restrs. and SS energy: 8.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -808.500498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.500498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.747045 (E_RNA)
where:
Base-Base interactions energy: -605.683
where: short stacking energy: -224.740
Base-Backbone interact. energy: 4.341
local terms energy: -213.404780
where:
bonds (distance) C4'-P energy: -41.866
bonds (distance) P-C4' energy: -34.339
flat angles C4'-P-C4' energy: -50.429
flat angles P-C4'-P energy: -32.177
tors. eta vs tors. theta energy: -54.594
Dist. restrs. and SS energy: 6.247 (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: 6
=====================================
Write number: 459
Temperature: 0.800000
Total energy: -1130.031901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.031901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.741283 (E_RNA)
where:
Base-Base interactions energy: -798.496
where: short stacking energy: -312.011
Base-Backbone interact. energy: -3.261
local terms energy: -328.983832
where:
bonds (distance) C4'-P energy: -65.010
bonds (distance) P-C4' energy: -64.131
flat angles C4'-P-C4' energy: -70.010
flat angles P-C4'-P energy: -47.294
tors. eta vs tors. theta energy: -82.538
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: 2, replica: 9
=====================================
Write number: 459
Temperature: 0.861111
Total energy: -1123.020767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.020767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.607025 (E_RNA)
where:
Base-Base interactions energy: -811.958
where: short stacking energy: -306.401
Base-Backbone interact. energy: -2.537
local terms energy: -309.111690
where:
bonds (distance) C4'-P energy: -55.242
bonds (distance) P-C4' energy: -61.951
flat angles C4'-P-C4' energy: -65.757
flat angles P-C4'-P energy: -43.093
tors. eta vs tors. theta energy: -83.069
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: 5
=====================================
Write number: 459
Temperature: 0.922222
Total energy: -1093.737048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.737048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.298414 (E_RNA)
where:
Base-Base interactions energy: -774.245
where: short stacking energy: -290.564
Base-Backbone interact. energy: -0.240
local terms energy: -319.813693
where:
bonds (distance) C4'-P energy: -60.354
bonds (distance) P-C4' energy: -61.016
flat angles C4'-P-C4' energy: -62.907
flat angles P-C4'-P energy: -50.193
tors. eta vs tors. theta energy: -85.343
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 459
Temperature: 0.983333
Total energy: -1069.568399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.568399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.591464 (E_RNA)
where:
Base-Base interactions energy: -778.971
where: short stacking energy: -300.052
Base-Backbone interact. energy: -0.603
local terms energy: -291.017111
where:
bonds (distance) C4'-P energy: -58.667
bonds (distance) P-C4' energy: -60.426
flat angles C4'-P-C4' energy: -58.359
flat angles P-C4'-P energy: -28.468
tors. eta vs tors. theta energy: -85.097
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: 10
=====================================
Write number: 459
Temperature: 1.044444
Total energy: -1022.620216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.620216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.278514 (E_RNA)
where:
Base-Base interactions energy: -740.839
where: short stacking energy: -278.930
Base-Backbone interact. energy: 1.013
local terms energy: -283.452450
where:
bonds (distance) C4'-P energy: -53.970
bonds (distance) P-C4' energy: -43.410
flat angles C4'-P-C4' energy: -67.193
flat angles P-C4'-P energy: -42.575
tors. eta vs tors. theta energy: -76.305
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 459
Temperature: 1.105556
Total energy: -1016.575620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.575620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.179778 (E_RNA)
where:
Base-Base interactions energy: -746.364
where: short stacking energy: -276.167
Base-Backbone interact. energy: -1.511
local terms energy: -269.304997
where:
bonds (distance) C4'-P energy: -48.515
bonds (distance) P-C4' energy: -54.347
flat angles C4'-P-C4' energy: -57.499
flat angles P-C4'-P energy: -34.904
tors. eta vs tors. theta energy: -74.040
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: 7, replica: 1
=====================================
Write number: 459
Temperature: 1.166667
Total energy: -948.266776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.266776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.447647 (E_RNA)
where:
Base-Base interactions energy: -688.638
where: short stacking energy: -264.393
Base-Backbone interact. energy: -3.130
local terms energy: -258.679468
where:
bonds (distance) C4'-P energy: -49.193
bonds (distance) P-C4' energy: -40.589
flat angles C4'-P-C4' energy: -59.155
flat angles P-C4'-P energy: -36.848
tors. eta vs tors. theta energy: -72.894
Dist. restrs. and SS energy: 2.181 (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: 7
=====================================
Write number: 459
Temperature: 1.227778
Total energy: -910.690895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.690895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.031228 (E_RNA)
where:
Base-Base interactions energy: -662.031
where: short stacking energy: -255.980
Base-Backbone interact. energy: -2.157
local terms energy: -251.843860
where:
bonds (distance) C4'-P energy: -46.072
bonds (distance) P-C4' energy: -51.203
flat angles C4'-P-C4' energy: -56.236
flat angles P-C4'-P energy: -35.757
tors. eta vs tors. theta energy: -62.577
Dist. restrs. and SS energy: 5.340 (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: 3
=====================================
Write number: 459
Temperature: 1.288889
Total energy: -920.576971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.576971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.180915 (E_RNA)
where:
Base-Base interactions energy: -672.577
where: short stacking energy: -260.458
Base-Backbone interact. energy: 1.499
local terms energy: -256.103176
where:
bonds (distance) C4'-P energy: -41.555
bonds (distance) P-C4' energy: -52.041
flat angles C4'-P-C4' energy: -55.132
flat angles P-C4'-P energy: -33.517
tors. eta vs tors. theta energy: -73.859
Dist. restrs. and SS energy: 6.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -825.052829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.052829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.143551 (E_RNA)
where:
Base-Base interactions energy: -604.402
where: short stacking energy: -220.708
Base-Backbone interact. energy: 1.150
local terms energy: -224.891138
where:
bonds (distance) C4'-P energy: -40.617
bonds (distance) P-C4' energy: -46.339
flat angles C4'-P-C4' energy: -49.118
flat angles P-C4'-P energy: -30.189
tors. eta vs tors. theta energy: -58.629
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: 1, replica: 9
=====================================
Write number: 460
Temperature: 0.800000
Total energy: -1141.667733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.667733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.376790 (E_RNA)
where:
Base-Base interactions energy: -814.008
where: short stacking energy: -313.150
Base-Backbone interact. energy: -0.529
local terms energy: -327.840198
where:
bonds (distance) C4'-P energy: -67.132
bonds (distance) P-C4' energy: -59.939
flat angles C4'-P-C4' energy: -68.443
flat angles P-C4'-P energy: -43.950
tors. eta vs tors. theta energy: -88.377
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: 2, replica: 6
=====================================
Write number: 460
Temperature: 0.861111
Total energy: -1128.357137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.357137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.800060 (E_RNA)
where:
Base-Base interactions energy: -810.108
where: short stacking energy: -314.201
Base-Backbone interact. energy: -1.647
local terms energy: -317.045374
where:
bonds (distance) C4'-P energy: -54.068
bonds (distance) P-C4' energy: -59.616
flat angles C4'-P-C4' energy: -69.354
flat angles P-C4'-P energy: -50.089
tors. eta vs tors. theta energy: -83.918
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 460
Temperature: 0.922222
Total energy: -1098.718011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.718011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.580466 (E_RNA)
where:
Base-Base interactions energy: -778.136
where: short stacking energy: -296.652
Base-Backbone interact. energy: -1.529
local terms energy: -319.915743
where:
bonds (distance) C4'-P energy: -60.535
bonds (distance) P-C4' energy: -60.637
flat angles C4'-P-C4' energy: -60.779
flat angles P-C4'-P energy: -50.313
tors. eta vs tors. theta energy: -87.652
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 460
Temperature: 0.983333
Total energy: -1061.964537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.964537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.241412 (E_RNA)
where:
Base-Base interactions energy: -774.534
where: short stacking energy: -294.266
Base-Backbone interact. energy: -0.401
local terms energy: -287.306013
where:
bonds (distance) C4'-P energy: -45.936
bonds (distance) P-C4' energy: -60.793
flat angles C4'-P-C4' energy: -58.079
flat angles P-C4'-P energy: -38.476
tors. eta vs tors. theta energy: -84.021
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 460
Temperature: 1.044444
Total energy: -1044.320665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.320665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.488643 (E_RNA)
where:
Base-Base interactions energy: -752.050
where: short stacking energy: -268.404
Base-Backbone interact. energy: 0.545
local terms energy: -293.984026
where:
bonds (distance) C4'-P energy: -50.838
bonds (distance) P-C4' energy: -59.323
flat angles C4'-P-C4' energy: -65.351
flat angles P-C4'-P energy: -43.165
tors. eta vs tors. theta energy: -75.307
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: 6, replica: 2
=====================================
Write number: 460
Temperature: 1.105556
Total energy: -993.740509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.740509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.302670 (E_RNA)
where:
Base-Base interactions energy: -717.288
where: short stacking energy: -257.765
Base-Backbone interact. energy: 0.605
local terms energy: -277.620501
where:
bonds (distance) C4'-P energy: -51.865
bonds (distance) P-C4' energy: -50.097
flat angles C4'-P-C4' energy: -57.981
flat angles P-C4'-P energy: -46.095
tors. eta vs tors. theta energy: -71.582
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 460
Temperature: 1.166667
Total energy: -956.292150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.292150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.346692 (E_RNA)
where:
Base-Base interactions energy: -684.197
where: short stacking energy: -260.329
Base-Backbone interact. energy: -3.543
local terms energy: -270.606939
where:
bonds (distance) C4'-P energy: -47.595
bonds (distance) P-C4' energy: -61.042
flat angles C4'-P-C4' energy: -55.829
flat angles P-C4'-P energy: -33.476
tors. eta vs tors. theta energy: -72.666
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: 8, replica: 1
=====================================
Write number: 460
Temperature: 1.227778
Total energy: -934.688632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.688632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.586066 (E_RNA)
where:
Base-Base interactions energy: -680.687
where: short stacking energy: -270.936
Base-Backbone interact. energy: -0.953
local terms energy: -254.945832
where:
bonds (distance) C4'-P energy: -46.145
bonds (distance) P-C4' energy: -50.264
flat angles C4'-P-C4' energy: -58.016
flat angles P-C4'-P energy: -31.495
tors. eta vs tors. theta energy: -69.025
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 460
Temperature: 1.288889
Total energy: -916.723905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.723905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.155556 (E_RNA)
where:
Base-Base interactions energy: -661.707
where: short stacking energy: -245.521
Base-Backbone interact. energy: 1.444
local terms energy: -260.892302
where:
bonds (distance) C4'-P energy: -51.697
bonds (distance) P-C4' energy: -50.146
flat angles C4'-P-C4' energy: -60.244
flat angles P-C4'-P energy: -36.223
tors. eta vs tors. theta energy: -62.581
Dist. restrs. and SS energy: 4.432 (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: 8
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -805.091912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.091912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.020326 (E_RNA)
where:
Base-Base interactions energy: -578.989
where: short stacking energy: -227.659
Base-Backbone interact. energy: -1.471
local terms energy: -232.560914
where:
bonds (distance) C4'-P energy: -50.948
bonds (distance) P-C4' energy: -40.358
flat angles C4'-P-C4' energy: -47.994
flat angles P-C4'-P energy: -28.652
tors. eta vs tors. theta energy: -64.609
Dist. restrs. and SS energy: 7.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 461
Temperature: 0.800000
Total energy: -1134.067209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.067209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.427563 (E_RNA)
where:
Base-Base interactions energy: -822.722
where: short stacking energy: -298.027
Base-Backbone interact. energy: -2.448
local terms energy: -309.257226
where:
bonds (distance) C4'-P energy: -62.845
bonds (distance) P-C4' energy: -60.201
flat angles C4'-P-C4' energy: -62.933
flat angles P-C4'-P energy: -43.727
tors. eta vs tors. theta energy: -79.551
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 461
Temperature: 0.861111
Total energy: -1116.820487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.820487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.647499 (E_RNA)
where:
Base-Base interactions energy: -797.500
where: short stacking energy: -306.003
Base-Backbone interact. energy: -0.917
local terms energy: -319.230411
where:
bonds (distance) C4'-P energy: -66.291
bonds (distance) P-C4' energy: -55.160
flat angles C4'-P-C4' energy: -71.158
flat angles P-C4'-P energy: -43.511
tors. eta vs tors. theta energy: -83.109
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 461
Temperature: 0.922222
Total energy: -1104.042384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.042384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.901933 (E_RNA)
where:
Base-Base interactions energy: -790.172
where: short stacking energy: -304.059
Base-Backbone interact. energy: 0.281
local terms energy: -315.011016
where:
bonds (distance) C4'-P energy: -60.101
bonds (distance) P-C4' energy: -57.815
flat angles C4'-P-C4' energy: -67.279
flat angles P-C4'-P energy: -46.989
tors. eta vs tors. theta energy: -82.827
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 461
Temperature: 0.983333
Total energy: -1089.025913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.025913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.703718 (E_RNA)
where:
Base-Base interactions energy: -789.328
where: short stacking energy: -292.399
Base-Backbone interact. energy: -1.072
local terms energy: -299.303671
where:
bonds (distance) C4'-P energy: -48.235
bonds (distance) P-C4' energy: -58.574
flat angles C4'-P-C4' energy: -65.385
flat angles P-C4'-P energy: -43.433
tors. eta vs tors. theta energy: -83.677
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: 5, replica: 10
=====================================
Write number: 461
Temperature: 1.044444
Total energy: -1038.991002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.991002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.394160 (E_RNA)
where:
Base-Base interactions energy: -746.468
where: short stacking energy: -272.067
Base-Backbone interact. energy: -1.349
local terms energy: -293.577970
where:
bonds (distance) C4'-P energy: -49.004
bonds (distance) P-C4' energy: -60.252
flat angles C4'-P-C4' energy: -63.188
flat angles P-C4'-P energy: -44.016
tors. eta vs tors. theta energy: -77.118
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 461
Temperature: 1.105556
Total energy: -988.523926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.523926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.797925 (E_RNA)
where:
Base-Base interactions energy: -689.354
where: short stacking energy: -264.159
Base-Backbone interact. energy: -1.500
local terms energy: -299.944337
where:
bonds (distance) C4'-P energy: -52.922
bonds (distance) P-C4' energy: -64.672
flat angles C4'-P-C4' energy: -65.576
flat angles P-C4'-P energy: -43.036
tors. eta vs tors. theta energy: -73.738
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 461
Temperature: 1.166667
Total energy: -930.363157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.363157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.170565 (E_RNA)
where:
Base-Base interactions energy: -674.045
where: short stacking energy: -262.179
Base-Backbone interact. energy: -0.625
local terms energy: -262.500881
where:
bonds (distance) C4'-P energy: -46.133
bonds (distance) P-C4' energy: -50.577
flat angles C4'-P-C4' energy: -57.872
flat angles P-C4'-P energy: -38.763
tors. eta vs tors. theta energy: -69.157
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: 8, replica: 1
=====================================
Write number: 461
Temperature: 1.227778
Total energy: -934.634345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.634345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.593111 (E_RNA)
where:
Base-Base interactions energy: -687.415
where: short stacking energy: -254.766
Base-Backbone interact. energy: 0.743
local terms energy: -248.921042
where:
bonds (distance) C4'-P energy: -40.918
bonds (distance) P-C4' energy: -43.280
flat angles C4'-P-C4' energy: -52.381
flat angles P-C4'-P energy: -37.300
tors. eta vs tors. theta energy: -75.042
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: 9, replica: 3
=====================================
Write number: 461
Temperature: 1.288889
Total energy: -895.186044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.186044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.011347 (E_RNA)
where:
Base-Base interactions energy: -650.214
where: short stacking energy: -244.732
Base-Backbone interact. energy: -4.088
local terms energy: -248.709657
where:
bonds (distance) C4'-P energy: -44.163
bonds (distance) P-C4' energy: -48.742
flat angles C4'-P-C4' energy: -52.083
flat angles P-C4'-P energy: -36.978
tors. eta vs tors. theta energy: -66.744
Dist. restrs. and SS energy: 7.825 (S_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: 461
Temperature: 1.350000
Total energy: -805.830221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.830221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.955715 (E_RNA)
where:
Base-Base interactions energy: -581.921
where: short stacking energy: -229.230
Base-Backbone interact. energy: 1.392
local terms energy: -237.427439
where:
bonds (distance) C4'-P energy: -38.564
bonds (distance) P-C4' energy: -49.850
flat angles C4'-P-C4' energy: -57.675
flat angles P-C4'-P energy: -30.099
tors. eta vs tors. theta energy: -61.239
Dist. restrs. and SS energy: 12.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 462
Temperature: 0.800000
Total energy: -1157.977545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.977545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.485814 (E_RNA)
where:
Base-Base interactions energy: -833.781
where: short stacking energy: -305.459
Base-Backbone interact. energy: -1.081
local terms energy: -323.623082
where:
bonds (distance) C4'-P energy: -52.668
bonds (distance) P-C4' energy: -62.827
flat angles C4'-P-C4' energy: -77.242
flat angles P-C4'-P energy: -47.532
tors. eta vs tors. theta energy: -83.354
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: 9
=====================================
Write number: 462
Temperature: 0.861111
Total energy: -1121.985580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.985580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.305373 (E_RNA)
where:
Base-Base interactions energy: -806.769
where: short stacking energy: -306.614
Base-Backbone interact. energy: 3.584
local terms energy: -319.120651
where:
bonds (distance) C4'-P energy: -62.350
bonds (distance) P-C4' energy: -58.124
flat angles C4'-P-C4' energy: -70.600
flat angles P-C4'-P energy: -47.090
tors. eta vs tors. theta energy: -80.957
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 462
Temperature: 0.922222
Total energy: -1100.470670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.470670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.943319 (E_RNA)
where:
Base-Base interactions energy: -787.841
where: short stacking energy: -294.734
Base-Backbone interact. energy: -0.115
local terms energy: -312.987598
where:
bonds (distance) C4'-P energy: -55.532
bonds (distance) P-C4' energy: -59.307
flat angles C4'-P-C4' energy: -69.408
flat angles P-C4'-P energy: -40.392
tors. eta vs tors. theta energy: -88.349
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 462
Temperature: 0.983333
Total energy: -1080.612114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.612114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.606953 (E_RNA)
where:
Base-Base interactions energy: -800.226
where: short stacking energy: -304.078
Base-Backbone interact. energy: 0.181
local terms energy: -281.562692
where:
bonds (distance) C4'-P energy: -56.826
bonds (distance) P-C4' energy: -49.358
flat angles C4'-P-C4' energy: -59.213
flat angles P-C4'-P energy: -33.845
tors. eta vs tors. theta energy: -82.321
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: 10
=====================================
Write number: 462
Temperature: 1.044444
Total energy: -1036.620085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.620085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.482038 (E_RNA)
where:
Base-Base interactions energy: -743.425
where: short stacking energy: -281.705
Base-Backbone interact. energy: -1.181
local terms energy: -292.876178
where:
bonds (distance) C4'-P energy: -49.730
bonds (distance) P-C4' energy: -58.779
flat angles C4'-P-C4' energy: -62.998
flat angles P-C4'-P energy: -42.802
tors. eta vs tors. theta energy: -78.567
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: 6, replica: 2
=====================================
Write number: 462
Temperature: 1.105556
Total energy: -1016.978857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.978857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.760842 (E_RNA)
where:
Base-Base interactions energy: -730.309
where: short stacking energy: -265.713
Base-Backbone interact. energy: -0.392
local terms energy: -287.059616
where:
bonds (distance) C4'-P energy: -54.864
bonds (distance) P-C4' energy: -48.889
flat angles C4'-P-C4' energy: -61.868
flat angles P-C4'-P energy: -47.137
tors. eta vs tors. theta energy: -74.302
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: 7, replica: 7
=====================================
Write number: 462
Temperature: 1.166667
Total energy: -958.838568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.838568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.771513 (E_RNA)
where:
Base-Base interactions energy: -702.921
where: short stacking energy: -277.122
Base-Backbone interact. energy: 2.790
local terms energy: -262.640535
where:
bonds (distance) C4'-P energy: -47.164
bonds (distance) P-C4' energy: -46.368
flat angles C4'-P-C4' energy: -54.742
flat angles P-C4'-P energy: -42.673
tors. eta vs tors. theta energy: -71.694
Dist. restrs. and SS energy: 3.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 462
Temperature: 1.227778
Total energy: -912.942975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.942975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.573635 (E_RNA)
where:
Base-Base interactions energy: -662.317
where: short stacking energy: -251.495
Base-Backbone interact. energy: -0.706
local terms energy: -258.551032
where:
bonds (distance) C4'-P energy: -46.860
bonds (distance) P-C4' energy: -36.777
flat angles C4'-P-C4' energy: -63.004
flat angles P-C4'-P energy: -42.284
tors. eta vs tors. theta energy: -69.625
Dist. restrs. and SS energy: 8.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 462
Temperature: 1.288889
Total energy: -888.487170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.487170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.951199 (E_RNA)
where:
Base-Base interactions energy: -654.429
where: short stacking energy: -262.770
Base-Backbone interact. energy: 6.499
local terms energy: -253.021553
where:
bonds (distance) C4'-P energy: -36.945
bonds (distance) P-C4' energy: -46.196
flat angles C4'-P-C4' energy: -60.979
flat angles P-C4'-P energy: -39.206
tors. eta vs tors. theta energy: -69.696
Dist. restrs. and SS energy: 12.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -834.900925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.900925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.770394 (E_RNA)
where:
Base-Base interactions energy: -605.866
where: short stacking energy: -231.285
Base-Backbone interact. energy: 0.252
local terms energy: -239.157032
where:
bonds (distance) C4'-P energy: -42.925
bonds (distance) P-C4' energy: -48.566
flat angles C4'-P-C4' energy: -56.207
flat angles P-C4'-P energy: -33.220
tors. eta vs tors. theta energy: -58.239
Dist. restrs. and SS energy: 9.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 463
Temperature: 0.800000
Total energy: -1148.889629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.889629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.190044 (E_RNA)
where:
Base-Base interactions energy: -821.704
where: short stacking energy: -316.898
Base-Backbone interact. energy: -2.100
local terms energy: -326.386568
where:
bonds (distance) C4'-P energy: -59.208
bonds (distance) P-C4' energy: -62.228
flat angles C4'-P-C4' energy: -68.155
flat angles P-C4'-P energy: -49.616
tors. eta vs tors. theta energy: -87.180
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: 2, replica: 5
=====================================
Write number: 463
Temperature: 0.861111
Total energy: -1119.514780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.514780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.714695 (E_RNA)
where:
Base-Base interactions energy: -801.223
where: short stacking energy: -306.286
Base-Backbone interact. energy: -0.436
local terms energy: -318.055925
where:
bonds (distance) C4'-P energy: -68.435
bonds (distance) P-C4' energy: -52.299
flat angles C4'-P-C4' energy: -69.189
flat angles P-C4'-P energy: -44.903
tors. eta vs tors. theta energy: -83.230
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 463
Temperature: 0.922222
Total energy: -1075.686189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.686189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.453256 (E_RNA)
where:
Base-Base interactions energy: -790.337
where: short stacking energy: -294.107
Base-Backbone interact. energy: -0.352
local terms energy: -285.764208
where:
bonds (distance) C4'-P energy: -56.408
bonds (distance) P-C4' energy: -47.286
flat angles C4'-P-C4' energy: -55.960
flat angles P-C4'-P energy: -44.162
tors. eta vs tors. theta energy: -81.949
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: 4, replica: 10
=====================================
Write number: 463
Temperature: 0.983333
Total energy: -1063.136063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.136063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.524224 (E_RNA)
where:
Base-Base interactions energy: -768.872
where: short stacking energy: -293.230
Base-Backbone interact. energy: -1.820
local terms energy: -292.832508
where:
bonds (distance) C4'-P energy: -48.113
bonds (distance) P-C4' energy: -55.925
flat angles C4'-P-C4' energy: -60.376
flat angles P-C4'-P energy: -43.997
tors. eta vs tors. theta energy: -84.421
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: 4
=====================================
Write number: 463
Temperature: 1.044444
Total energy: -1052.081299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.081299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.649217 (E_RNA)
where:
Base-Base interactions energy: -767.125
where: short stacking energy: -298.469
Base-Backbone interact. energy: -1.343
local terms energy: -284.181346
where:
bonds (distance) C4'-P energy: -49.594
bonds (distance) P-C4' energy: -56.004
flat angles C4'-P-C4' energy: -64.364
flat angles P-C4'-P energy: -36.047
tors. eta vs tors. theta energy: -78.172
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 463
Temperature: 1.105556
Total energy: -983.654981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.654981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.311805 (E_RNA)
where:
Base-Base interactions energy: -698.047
where: short stacking energy: -262.368
Base-Backbone interact. energy: -1.289
local terms energy: -284.975665
where:
bonds (distance) C4'-P energy: -50.196
bonds (distance) P-C4' energy: -55.078
flat angles C4'-P-C4' energy: -65.508
flat angles P-C4'-P energy: -35.089
tors. eta vs tors. theta energy: -79.105
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: 7, replica: 7
=====================================
Write number: 463
Temperature: 1.166667
Total energy: -924.046159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.046159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.214895 (E_RNA)
where:
Base-Base interactions energy: -656.793
where: short stacking energy: -246.349
Base-Backbone interact. energy: -2.595
local terms energy: -266.826638
where:
bonds (distance) C4'-P energy: -49.696
bonds (distance) P-C4' energy: -56.159
flat angles C4'-P-C4' energy: -64.851
flat angles P-C4'-P energy: -33.622
tors. eta vs tors. theta energy: -62.500
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: 8, replica: 1
=====================================
Write number: 463
Temperature: 1.227778
Total energy: -925.232896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.232896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.002922 (E_RNA)
where:
Base-Base interactions energy: -683.154
where: short stacking energy: -266.973
Base-Backbone interact. energy: 0.759
local terms energy: -250.607395
where:
bonds (distance) C4'-P energy: -49.009
bonds (distance) P-C4' energy: -45.645
flat angles C4'-P-C4' energy: -56.918
flat angles P-C4'-P energy: -35.457
tors. eta vs tors. theta energy: -63.578
Dist. restrs. and SS energy: 7.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 463
Temperature: 1.288889
Total energy: -907.281465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.281465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.210858 (E_RNA)
where:
Base-Base interactions energy: -663.788
where: short stacking energy: -249.614
Base-Backbone interact. energy: -0.200
local terms energy: -247.222911
where:
bonds (distance) C4'-P energy: -42.048
bonds (distance) P-C4' energy: -48.817
flat angles C4'-P-C4' energy: -55.890
flat angles P-C4'-P energy: -31.457
tors. eta vs tors. theta energy: -69.011
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: 10, replica: 8
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -813.842959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.842959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.978600 (E_RNA)
where:
Base-Base interactions energy: -600.484
where: short stacking energy: -235.979
Base-Backbone interact. energy: 1.370
local terms energy: -226.864644
where:
bonds (distance) C4'-P energy: -53.220
bonds (distance) P-C4' energy: -43.045
flat angles C4'-P-C4' energy: -43.086
flat angles P-C4'-P energy: -26.298
tors. eta vs tors. theta energy: -61.216
Dist. restrs. and SS energy: 12.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 464
Temperature: 0.800000
Total energy: -1150.602851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.602851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.270416 (E_RNA)
where:
Base-Base interactions energy: -826.552
where: short stacking energy: -314.355
Base-Backbone interact. energy: -0.937
local terms energy: -323.780515
where:
bonds (distance) C4'-P energy: -51.253
bonds (distance) P-C4' energy: -65.516
flat angles C4'-P-C4' energy: -71.325
flat angles P-C4'-P energy: -49.633
tors. eta vs tors. theta energy: -86.054
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 464
Temperature: 0.861111
Total energy: -1114.128292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.128292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.537450 (E_RNA)
where:
Base-Base interactions energy: -802.936
where: short stacking energy: -296.511
Base-Backbone interact. energy: -1.083
local terms energy: -311.518394
where:
bonds (distance) C4'-P energy: -56.387
bonds (distance) P-C4' energy: -51.821
flat angles C4'-P-C4' energy: -70.285
flat angles P-C4'-P energy: -47.492
tors. eta vs tors. theta energy: -85.533
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: 3, replica: 9
=====================================
Write number: 464
Temperature: 0.922222
Total energy: -1088.583829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.583829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.977667 (E_RNA)
where:
Base-Base interactions energy: -779.057
where: short stacking energy: -292.764
Base-Backbone interact. energy: -1.978
local terms energy: -308.943102
where:
bonds (distance) C4'-P energy: -49.041
bonds (distance) P-C4' energy: -65.219
flat angles C4'-P-C4' energy: -67.253
flat angles P-C4'-P energy: -48.292
tors. eta vs tors. theta energy: -79.139
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: 4, replica: 10
=====================================
Write number: 464
Temperature: 0.983333
Total energy: -1056.517738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.517738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.525660 (E_RNA)
where:
Base-Base interactions energy: -755.669
where: short stacking energy: -288.733
Base-Backbone interact. energy: -1.812
local terms energy: -300.044227
where:
bonds (distance) C4'-P energy: -51.445
bonds (distance) P-C4' energy: -60.036
flat angles C4'-P-C4' energy: -63.251
flat angles P-C4'-P energy: -46.215
tors. eta vs tors. theta energy: -79.097
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: 5, replica: 4
=====================================
Write number: 464
Temperature: 1.044444
Total energy: -1046.888799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.888799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.499833 (E_RNA)
where:
Base-Base interactions energy: -754.281
where: short stacking energy: -285.434
Base-Backbone interact. energy: -0.147
local terms energy: -293.071973
where:
bonds (distance) C4'-P energy: -52.321
bonds (distance) P-C4' energy: -47.717
flat angles C4'-P-C4' energy: -66.567
flat angles P-C4'-P energy: -48.269
tors. eta vs tors. theta energy: -78.197
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 464
Temperature: 1.105556
Total energy: -977.297161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.297161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.619483 (E_RNA)
where:
Base-Base interactions energy: -696.560
where: short stacking energy: -254.348
Base-Backbone interact. energy: -1.773
local terms energy: -280.285874
where:
bonds (distance) C4'-P energy: -41.648
bonds (distance) P-C4' energy: -66.031
flat angles C4'-P-C4' energy: -58.406
flat angles P-C4'-P energy: -38.519
tors. eta vs tors. theta energy: -75.681
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 464
Temperature: 1.166667
Total energy: -923.326405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.326405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.447871 (E_RNA)
where:
Base-Base interactions energy: -666.436
where: short stacking energy: -244.726
Base-Backbone interact. energy: -0.695
local terms energy: -258.317205
where:
bonds (distance) C4'-P energy: -47.961
bonds (distance) P-C4' energy: -52.472
flat angles C4'-P-C4' energy: -54.756
flat angles P-C4'-P energy: -39.573
tors. eta vs tors. theta energy: -63.555
Dist. restrs. and SS energy: 2.121 (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: 1
=====================================
Write number: 464
Temperature: 1.227778
Total energy: -904.565417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.565417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.969737 (E_RNA)
where:
Base-Base interactions energy: -648.845
where: short stacking energy: -260.841
Base-Backbone interact. energy: -0.130
local terms energy: -258.994532
where:
bonds (distance) C4'-P energy: -45.127
bonds (distance) P-C4' energy: -50.593
flat angles C4'-P-C4' energy: -63.350
flat angles P-C4'-P energy: -27.625
tors. eta vs tors. theta energy: -72.301
Dist. restrs. and SS energy: 3.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 464
Temperature: 1.288889
Total energy: -910.406544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.406544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.711936 (E_RNA)
where:
Base-Base interactions energy: -652.852
where: short stacking energy: -246.833
Base-Backbone interact. energy: -2.377
local terms energy: -256.482793
where:
bonds (distance) C4'-P energy: -63.987
bonds (distance) P-C4' energy: -45.842
flat angles C4'-P-C4' energy: -54.053
flat angles P-C4'-P energy: -27.220
tors. eta vs tors. theta energy: -65.381
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: 464
Temperature: 1.350000
Total energy: -817.568268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.568268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.721122 (E_RNA)
where:
Base-Base interactions energy: -589.621
where: short stacking energy: -237.863
Base-Backbone interact. energy: 1.038
local terms energy: -236.137587
where:
bonds (distance) C4'-P energy: -32.459
bonds (distance) P-C4' energy: -49.941
flat angles C4'-P-C4' energy: -51.559
flat angles P-C4'-P energy: -32.034
tors. eta vs tors. theta energy: -70.144
Dist. restrs. and SS energy: 7.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 465
Temperature: 0.800000
Total energy: -1145.839504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.839504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.443885 (E_RNA)
where:
Base-Base interactions energy: -832.310
where: short stacking energy: -315.528
Base-Backbone interact. energy: 0.760
local terms energy: -314.894052
where:
bonds (distance) C4'-P energy: -58.889
bonds (distance) P-C4' energy: -62.425
flat angles C4'-P-C4' energy: -67.955
flat angles P-C4'-P energy: -44.055
tors. eta vs tors. theta energy: -81.569
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: 6
=====================================
Write number: 465
Temperature: 0.861111
Total energy: -1117.540392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.540392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.125625 (E_RNA)
where:
Base-Base interactions energy: -792.162
where: short stacking energy: -293.589
Base-Backbone interact. energy: -0.953
local terms energy: -326.010483
where:
bonds (distance) C4'-P energy: -65.599
bonds (distance) P-C4' energy: -64.623
flat angles C4'-P-C4' energy: -65.795
flat angles P-C4'-P energy: -48.228
tors. eta vs tors. theta energy: -81.765
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: 9
=====================================
Write number: 465
Temperature: 0.922222
Total energy: -1091.654911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.654911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.349473 (E_RNA)
where:
Base-Base interactions energy: -794.520
where: short stacking energy: -296.454
Base-Backbone interact. energy: -2.348
local terms energy: -295.481364
where:
bonds (distance) C4'-P energy: -54.523
bonds (distance) P-C4' energy: -56.586
flat angles C4'-P-C4' energy: -64.610
flat angles P-C4'-P energy: -32.976
tors. eta vs tors. theta energy: -86.787
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: 4
=====================================
Write number: 465
Temperature: 0.983333
Total energy: -1079.471119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.471119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.311187 (E_RNA)
where:
Base-Base interactions energy: -778.119
where: short stacking energy: -304.098
Base-Backbone interact. energy: -1.009
local terms energy: -301.182856
where:
bonds (distance) C4'-P energy: -43.636
bonds (distance) P-C4' energy: -65.806
flat angles C4'-P-C4' energy: -67.529
flat angles P-C4'-P energy: -43.530
tors. eta vs tors. theta energy: -80.682
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: 465
Temperature: 1.044444
Total energy: -1026.030421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.030421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.708368 (E_RNA)
where:
Base-Base interactions energy: -736.200
where: short stacking energy: -277.967
Base-Backbone interact. energy: 0.393
local terms energy: -293.901373
where:
bonds (distance) C4'-P energy: -53.353
bonds (distance) P-C4' energy: -56.953
flat angles C4'-P-C4' energy: -64.211
flat angles P-C4'-P energy: -42.988
tors. eta vs tors. theta energy: -76.397
Dist. restrs. and SS energy: 3.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 465
Temperature: 1.105556
Total energy: -989.421011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.421011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.744235 (E_RNA)
where:
Base-Base interactions energy: -715.031
where: short stacking energy: -280.206
Base-Backbone interact. energy: -1.490
local terms energy: -275.222952
where:
bonds (distance) C4'-P energy: -51.018
bonds (distance) P-C4' energy: -44.687
flat angles C4'-P-C4' energy: -69.914
flat angles P-C4'-P energy: -32.087
tors. eta vs tors. theta energy: -77.517
Dist. restrs. and SS energy: 2.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 465
Temperature: 1.166667
Total energy: -911.472021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.472021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.937931 (E_RNA)
where:
Base-Base interactions energy: -654.795
where: short stacking energy: -256.150
Base-Backbone interact. energy: -1.965
local terms energy: -264.177617
where:
bonds (distance) C4'-P energy: -45.649
bonds (distance) P-C4' energy: -51.922
flat angles C4'-P-C4' energy: -64.566
flat angles P-C4'-P energy: -39.146
tors. eta vs tors. theta energy: -62.894
Dist. restrs. and SS energy: 9.466 (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: 3
=====================================
Write number: 465
Temperature: 1.227778
Total energy: -911.029059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.029059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.747913 (E_RNA)
where:
Base-Base interactions energy: -660.147
where: short stacking energy: -247.473
Base-Backbone interact. energy: -0.809
local terms energy: -260.791917
where:
bonds (distance) C4'-P energy: -45.059
bonds (distance) P-C4' energy: -50.130
flat angles C4'-P-C4' energy: -60.916
flat angles P-C4'-P energy: -35.426
tors. eta vs tors. theta energy: -69.261
Dist. restrs. and SS energy: 10.719 (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: 1
=====================================
Write number: 465
Temperature: 1.288889
Total energy: -883.083247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.083247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.400033 (E_RNA)
where:
Base-Base interactions energy: -632.040
where: short stacking energy: -242.646
Base-Backbone interact. energy: -2.167
local terms energy: -250.192587
where:
bonds (distance) C4'-P energy: -56.370
bonds (distance) P-C4' energy: -46.840
flat angles C4'-P-C4' energy: -48.937
flat angles P-C4'-P energy: -35.668
tors. eta vs tors. theta energy: -62.377
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -842.589742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.589742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.094963 (E_RNA)
where:
Base-Base interactions energy: -617.351
where: short stacking energy: -222.722
Base-Backbone interact. energy: 0.869
local terms energy: -233.613403
where:
bonds (distance) C4'-P energy: -49.441
bonds (distance) P-C4' energy: -45.412
flat angles C4'-P-C4' energy: -47.341
flat angles P-C4'-P energy: -32.721
tors. eta vs tors. theta energy: -58.698
Dist. restrs. and SS energy: 7.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 466
Temperature: 0.800000
Total energy: -1166.012089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.012089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.405085 (E_RNA)
where:
Base-Base interactions energy: -836.498
where: short stacking energy: -314.646
Base-Backbone interact. energy: -1.530
local terms energy: -329.376632
where:
bonds (distance) C4'-P energy: -68.256
bonds (distance) P-C4' energy: -61.186
flat angles C4'-P-C4' energy: -70.110
flat angles P-C4'-P energy: -39.693
tors. eta vs tors. theta energy: -90.131
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 466
Temperature: 0.861111
Total energy: -1121.775323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.775323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.403142 (E_RNA)
where:
Base-Base interactions energy: -808.263
where: short stacking energy: -305.366
Base-Backbone interact. energy: 3.102
local terms energy: -317.241601
where:
bonds (distance) C4'-P energy: -66.511
bonds (distance) P-C4' energy: -57.657
flat angles C4'-P-C4' energy: -66.477
flat angles P-C4'-P energy: -44.747
tors. eta vs tors. theta energy: -81.851
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: 9
=====================================
Write number: 466
Temperature: 0.922222
Total energy: -1079.771414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.771414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.978071 (E_RNA)
where:
Base-Base interactions energy: -766.453
where: short stacking energy: -298.251
Base-Backbone interact. energy: -0.018
local terms energy: -314.507416
where:
bonds (distance) C4'-P energy: -58.655
bonds (distance) P-C4' energy: -56.367
flat angles C4'-P-C4' energy: -70.546
flat angles P-C4'-P energy: -43.543
tors. eta vs tors. theta energy: -85.397
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 466
Temperature: 0.983333
Total energy: -1086.679527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.679527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.303512 (E_RNA)
where:
Base-Base interactions energy: -770.444
where: short stacking energy: -295.767
Base-Backbone interact. energy: -1.152
local terms energy: -315.707493
where:
bonds (distance) C4'-P energy: -58.094
bonds (distance) P-C4' energy: -58.039
flat angles C4'-P-C4' energy: -68.357
flat angles P-C4'-P energy: -46.369
tors. eta vs tors. theta energy: -84.849
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 466
Temperature: 1.044444
Total energy: -1046.388767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.388767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.998628 (E_RNA)
where:
Base-Base interactions energy: -763.051
where: short stacking energy: -289.753
Base-Backbone interact. energy: 2.605
local terms energy: -286.552341
where:
bonds (distance) C4'-P energy: -49.677
bonds (distance) P-C4' energy: -54.472
flat angles C4'-P-C4' energy: -66.791
flat angles P-C4'-P energy: -34.241
tors. eta vs tors. theta energy: -81.371
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 466
Temperature: 1.105556
Total energy: -976.134329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.134329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.640520 (E_RNA)
where:
Base-Base interactions energy: -701.479
where: short stacking energy: -260.342
Base-Backbone interact. energy: -2.336
local terms energy: -273.826063
where:
bonds (distance) C4'-P energy: -46.413
bonds (distance) P-C4' energy: -56.437
flat angles C4'-P-C4' energy: -60.036
flat angles P-C4'-P energy: -41.069
tors. eta vs tors. theta energy: -69.871
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: 7, replica: 3
=====================================
Write number: 466
Temperature: 1.166667
Total energy: -983.630126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.630126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.004428 (E_RNA)
where:
Base-Base interactions energy: -710.597
where: short stacking energy: -272.722
Base-Backbone interact. energy: 0.039
local terms energy: -273.446218
where:
bonds (distance) C4'-P energy: -44.843
bonds (distance) P-C4' energy: -58.428
flat angles C4'-P-C4' energy: -59.499
flat angles P-C4'-P energy: -41.521
tors. eta vs tors. theta energy: -69.155
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 466
Temperature: 1.227778
Total energy: -921.097715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.097715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.101724 (E_RNA)
where:
Base-Base interactions energy: -671.373
where: short stacking energy: -257.537
Base-Backbone interact. energy: 1.975
local terms energy: -254.704013
where:
bonds (distance) C4'-P energy: -52.775
bonds (distance) P-C4' energy: -47.268
flat angles C4'-P-C4' energy: -52.419
flat angles P-C4'-P energy: -39.657
tors. eta vs tors. theta energy: -62.585
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: 9, replica: 1
=====================================
Write number: 466
Temperature: 1.288889
Total energy: -879.485942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.485942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.781760 (E_RNA)
where:
Base-Base interactions energy: -640.458
where: short stacking energy: -246.893
Base-Backbone interact. energy: 1.261
local terms energy: -246.584025
where:
bonds (distance) C4'-P energy: -57.474
bonds (distance) P-C4' energy: -37.069
flat angles C4'-P-C4' energy: -50.721
flat angles P-C4'-P energy: -36.538
tors. eta vs tors. theta energy: -64.780
Dist. restrs. and SS energy: 6.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -822.486525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.486525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.338870 (E_RNA)
where:
Base-Base interactions energy: -602.973
where: short stacking energy: -227.685
Base-Backbone interact. energy: -1.511
local terms energy: -224.854220
where:
bonds (distance) C4'-P energy: -42.505
bonds (distance) P-C4' energy: -43.685
flat angles C4'-P-C4' energy: -47.005
flat angles P-C4'-P energy: -36.529
tors. eta vs tors. theta energy: -55.130
Dist. restrs. and SS energy: 6.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 467
Temperature: 0.800000
Total energy: -1157.164438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.164438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.513653 (E_RNA)
where:
Base-Base interactions energy: -829.676
where: short stacking energy: -311.405
Base-Backbone interact. energy: -1.150
local terms energy: -326.687275
where:
bonds (distance) C4'-P energy: -59.617
bonds (distance) P-C4' energy: -59.691
flat angles C4'-P-C4' energy: -72.344
flat angles P-C4'-P energy: -45.668
tors. eta vs tors. theta energy: -89.367
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: 467
Temperature: 0.861111
Total energy: -1132.426958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.426958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.239287 (E_RNA)
where:
Base-Base interactions energy: -810.828
where: short stacking energy: -313.195
Base-Backbone interact. energy: -1.282
local terms energy: -321.129072
where:
bonds (distance) C4'-P energy: -50.481
bonds (distance) P-C4' energy: -59.349
flat angles C4'-P-C4' energy: -76.161
flat angles P-C4'-P energy: -52.759
tors. eta vs tors. theta energy: -82.378
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: 9
=====================================
Write number: 467
Temperature: 0.922222
Total energy: -1094.594998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.594998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.289808 (E_RNA)
where:
Base-Base interactions energy: -773.611
where: short stacking energy: -295.550
Base-Backbone interact. energy: -2.417
local terms energy: -319.261590
where:
bonds (distance) C4'-P energy: -55.958
bonds (distance) P-C4' energy: -59.233
flat angles C4'-P-C4' energy: -71.501
flat angles P-C4'-P energy: -48.127
tors. eta vs tors. theta energy: -84.442
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: 4
=====================================
Write number: 467
Temperature: 0.983333
Total energy: -1079.712894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.712894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.129228 (E_RNA)
where:
Base-Base interactions energy: -762.762
where: short stacking energy: -299.285
Base-Backbone interact. energy: -0.245
local terms energy: -317.121635
where:
bonds (distance) C4'-P energy: -60.779
bonds (distance) P-C4' energy: -63.148
flat angles C4'-P-C4' energy: -66.207
flat angles P-C4'-P energy: -47.460
tors. eta vs tors. theta energy: -79.528
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 467
Temperature: 1.044444
Total energy: -1048.114061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.114061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.235894 (E_RNA)
where:
Base-Base interactions energy: -755.243
where: short stacking energy: -281.582
Base-Backbone interact. energy: -1.322
local terms energy: -292.671159
where:
bonds (distance) C4'-P energy: -49.886
bonds (distance) P-C4' energy: -49.444
flat angles C4'-P-C4' energy: -65.732
flat angles P-C4'-P energy: -48.923
tors. eta vs tors. theta energy: -78.686
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 467
Temperature: 1.105556
Total energy: -990.718777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.718777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.514632 (E_RNA)
where:
Base-Base interactions energy: -725.864
where: short stacking energy: -274.824
Base-Backbone interact. energy: -1.565
local terms energy: -264.085559
where:
bonds (distance) C4'-P energy: -39.024
bonds (distance) P-C4' energy: -55.290
flat angles C4'-P-C4' energy: -54.202
flat angles P-C4'-P energy: -40.697
tors. eta vs tors. theta energy: -74.873
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: 7, replica: 3
=====================================
Write number: 467
Temperature: 1.166667
Total energy: -970.600313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.600313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.422417 (E_RNA)
where:
Base-Base interactions energy: -704.365
where: short stacking energy: -266.705
Base-Backbone interact. energy: -2.348
local terms energy: -264.709789
where:
bonds (distance) C4'-P energy: -38.098
bonds (distance) P-C4' energy: -56.256
flat angles C4'-P-C4' energy: -56.979
flat angles P-C4'-P energy: -43.703
tors. eta vs tors. theta energy: -69.674
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: 8, replica: 7
=====================================
Write number: 467
Temperature: 1.227778
Total energy: -919.771588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.771588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.187688 (E_RNA)
where:
Base-Base interactions energy: -673.527
where: short stacking energy: -270.809
Base-Backbone interact. energy: 0.465
local terms energy: -254.126319
where:
bonds (distance) C4'-P energy: -38.189
bonds (distance) P-C4' energy: -47.913
flat angles C4'-P-C4' energy: -57.991
flat angles P-C4'-P energy: -40.640
tors. eta vs tors. theta energy: -69.393
Dist. restrs. and SS energy: 7.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 467
Temperature: 1.288889
Total energy: -881.626761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.626761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.696016 (E_RNA)
where:
Base-Base interactions energy: -613.721
where: short stacking energy: -229.464
Base-Backbone interact. energy: -1.100
local terms energy: -267.875566
where:
bonds (distance) C4'-P energy: -48.879
bonds (distance) P-C4' energy: -54.536
flat angles C4'-P-C4' energy: -63.223
flat angles P-C4'-P energy: -28.130
tors. eta vs tors. theta energy: -73.108
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: 10, replica: 8
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -818.708212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.708212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.156208 (E_RNA)
where:
Base-Base interactions energy: -582.145
where: short stacking energy: -211.000
Base-Backbone interact. energy: -2.626
local terms energy: -244.385009
where:
bonds (distance) C4'-P energy: -56.450
bonds (distance) P-C4' energy: -42.058
flat angles C4'-P-C4' energy: -45.443
flat angles P-C4'-P energy: -34.899
tors. eta vs tors. theta energy: -65.535
Dist. restrs. and SS energy: 10.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 468
Temperature: 0.800000
Total energy: -1163.524974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.524974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.833329 (E_RNA)
where:
Base-Base interactions energy: -852.103
where: short stacking energy: -322.476
Base-Backbone interact. energy: 0.704
local terms energy: -312.433455
where:
bonds (distance) C4'-P energy: -61.844
bonds (distance) P-C4' energy: -62.377
flat angles C4'-P-C4' energy: -67.101
flat angles P-C4'-P energy: -38.272
tors. eta vs tors. theta energy: -82.839
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 468
Temperature: 0.861111
Total energy: -1130.265339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.265339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.578323 (E_RNA)
where:
Base-Base interactions energy: -817.685
where: short stacking energy: -303.209
Base-Backbone interact. energy: -1.262
local terms energy: -311.631432
where:
bonds (distance) C4'-P energy: -52.220
bonds (distance) P-C4' energy: -63.721
flat angles C4'-P-C4' energy: -71.168
flat angles P-C4'-P energy: -39.563
tors. eta vs tors. theta energy: -84.960
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: 9
=====================================
Write number: 468
Temperature: 0.922222
Total energy: -1094.081649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.081649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.256843 (E_RNA)
where:
Base-Base interactions energy: -801.245
where: short stacking energy: -301.114
Base-Backbone interact. energy: 1.350
local terms energy: -294.361370
where:
bonds (distance) C4'-P energy: -53.088
bonds (distance) P-C4' energy: -49.150
flat angles C4'-P-C4' energy: -69.150
flat angles P-C4'-P energy: -40.150
tors. eta vs tors. theta energy: -82.823
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 468
Temperature: 0.983333
Total energy: -1051.351908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.351908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.108774 (E_RNA)
where:
Base-Base interactions energy: -756.130
where: short stacking energy: -299.810
Base-Backbone interact. energy: 0.447
local terms energy: -296.425589
where:
bonds (distance) C4'-P energy: -52.091
bonds (distance) P-C4' energy: -58.350
flat angles C4'-P-C4' energy: -64.554
flat angles P-C4'-P energy: -41.958
tors. eta vs tors. theta energy: -79.473
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: 5, replica: 10
=====================================
Write number: 468
Temperature: 1.044444
Total energy: -1048.530597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.530597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.690906 (E_RNA)
where:
Base-Base interactions energy: -746.968
where: short stacking energy: -290.432
Base-Backbone interact. energy: -0.010
local terms energy: -301.712414
where:
bonds (distance) C4'-P energy: -59.616
bonds (distance) P-C4' energy: -52.725
flat angles C4'-P-C4' energy: -60.808
flat angles P-C4'-P energy: -49.111
tors. eta vs tors. theta energy: -79.452
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 468
Temperature: 1.105556
Total energy: -993.372987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.372987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.769975 (E_RNA)
where:
Base-Base interactions energy: -717.251
where: short stacking energy: -265.715
Base-Backbone interact. energy: -0.676
local terms energy: -275.843452
where:
bonds (distance) C4'-P energy: -44.491
bonds (distance) P-C4' energy: -59.777
flat angles C4'-P-C4' energy: -55.709
flat angles P-C4'-P energy: -35.628
tors. eta vs tors. theta energy: -80.238
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 468
Temperature: 1.166667
Total energy: -973.877153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.877153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.661595 (E_RNA)
where:
Base-Base interactions energy: -711.573
where: short stacking energy: -268.181
Base-Backbone interact. energy: -1.559
local terms energy: -261.529123
where:
bonds (distance) C4'-P energy: -48.091
bonds (distance) P-C4' energy: -41.012
flat angles C4'-P-C4' energy: -58.836
flat angles P-C4'-P energy: -40.964
tors. eta vs tors. theta energy: -72.626
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: 8, replica: 7
=====================================
Write number: 468
Temperature: 1.227778
Total energy: -929.086124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.086124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.556973 (E_RNA)
where:
Base-Base interactions energy: -642.200
where: short stacking energy: -269.545
Base-Backbone interact. energy: -1.750
local terms energy: -288.606743
where:
bonds (distance) C4'-P energy: -54.920
bonds (distance) P-C4' energy: -52.436
flat angles C4'-P-C4' energy: -62.616
flat angles P-C4'-P energy: -42.616
tors. eta vs tors. theta energy: -76.018
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: 9, replica: 1
=====================================
Write number: 468
Temperature: 1.288889
Total energy: -881.552897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.552897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.085479 (E_RNA)
where:
Base-Base interactions energy: -628.266
where: short stacking energy: -238.489
Base-Backbone interact. energy: 1.257
local terms energy: -256.076822
where:
bonds (distance) C4'-P energy: -51.868
bonds (distance) P-C4' energy: -52.162
flat angles C4'-P-C4' energy: -53.251
flat angles P-C4'-P energy: -32.880
tors. eta vs tors. theta energy: -65.915
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: 8
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -853.333082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.333082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.757607 (E_RNA)
where:
Base-Base interactions energy: -619.871
where: short stacking energy: -242.445
Base-Backbone interact. energy: -0.028
local terms energy: -241.858546
where:
bonds (distance) C4'-P energy: -55.730
bonds (distance) P-C4' energy: -39.506
flat angles C4'-P-C4' energy: -51.333
flat angles P-C4'-P energy: -31.408
tors. eta vs tors. theta energy: -63.882
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: 1, replica: 5
=====================================
Write number: 469
Temperature: 0.800000
Total energy: -1170.387442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.387442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.810759 (E_RNA)
where:
Base-Base interactions energy: -846.405
where: short stacking energy: -327.180
Base-Backbone interact. energy: -1.254
local terms energy: -323.151757
where:
bonds (distance) C4'-P energy: -64.534
bonds (distance) P-C4' energy: -59.739
flat angles C4'-P-C4' energy: -67.698
flat angles P-C4'-P energy: -47.752
tors. eta vs tors. theta energy: -83.429
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: 2, replica: 6
=====================================
Write number: 469
Temperature: 0.861111
Total energy: -1109.836763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.836763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.511950 (E_RNA)
where:
Base-Base interactions energy: -801.480
where: short stacking energy: -304.719
Base-Backbone interact. energy: 0.446
local terms energy: -309.478444
where:
bonds (distance) C4'-P energy: -61.833
bonds (distance) P-C4' energy: -62.027
flat angles C4'-P-C4' energy: -61.891
flat angles P-C4'-P energy: -46.046
tors. eta vs tors. theta energy: -77.680
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: 9
=====================================
Write number: 469
Temperature: 0.922222
Total energy: -1099.616515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.616515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.231587 (E_RNA)
where:
Base-Base interactions energy: -791.883
where: short stacking energy: -301.713
Base-Backbone interact. energy: 6.795
local terms energy: -315.143277
where:
bonds (distance) C4'-P energy: -54.655
bonds (distance) P-C4' energy: -61.084
flat angles C4'-P-C4' energy: -73.795
flat angles P-C4'-P energy: -41.804
tors. eta vs tors. theta energy: -83.805
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 469
Temperature: 0.983333
Total energy: -1066.497446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.497446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.177613 (E_RNA)
where:
Base-Base interactions energy: -766.032
where: short stacking energy: -293.320
Base-Backbone interact. energy: -0.539
local terms energy: -300.605786
where:
bonds (distance) C4'-P energy: -51.819
bonds (distance) P-C4' energy: -60.913
flat angles C4'-P-C4' energy: -62.815
flat angles P-C4'-P energy: -40.943
tors. eta vs tors. theta energy: -84.116
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: 5, replica: 4
=====================================
Write number: 469
Temperature: 1.044444
Total energy: -1047.661822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.661822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.553477 (E_RNA)
where:
Base-Base interactions energy: -754.617
where: short stacking energy: -290.676
Base-Backbone interact. energy: -1.918
local terms energy: -295.018791
where:
bonds (distance) C4'-P energy: -47.572
bonds (distance) P-C4' energy: -58.378
flat angles C4'-P-C4' energy: -67.456
flat angles P-C4'-P energy: -44.141
tors. eta vs tors. theta energy: -77.471
Dist. restrs. and SS energy: 3.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 469
Temperature: 1.105556
Total energy: -1040.854752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.854752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.061785 (E_RNA)
where:
Base-Base interactions energy: -727.498
where: short stacking energy: -276.276
Base-Backbone interact. energy: -1.792
local terms energy: -312.772348
where:
bonds (distance) C4'-P energy: -60.164
bonds (distance) P-C4' energy: -64.776
flat angles C4'-P-C4' energy: -64.502
flat angles P-C4'-P energy: -44.640
tors. eta vs tors. theta energy: -78.690
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 469
Temperature: 1.166667
Total energy: -968.249266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.249266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.559735 (E_RNA)
where:
Base-Base interactions energy: -710.162
where: short stacking energy: -272.441
Base-Backbone interact. energy: 1.582
local terms energy: -260.979728
where:
bonds (distance) C4'-P energy: -52.081
bonds (distance) P-C4' energy: -55.509
flat angles C4'-P-C4' energy: -54.872
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -73.147
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: 8, replica: 1
=====================================
Write number: 469
Temperature: 1.227778
Total energy: -923.738753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.738753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.189004 (E_RNA)
where:
Base-Base interactions energy: -666.128
where: short stacking energy: -245.457
Base-Backbone interact. energy: 0.678
local terms energy: -259.738931
where:
bonds (distance) C4'-P energy: -43.897
bonds (distance) P-C4' energy: -50.216
flat angles C4'-P-C4' energy: -57.141
flat angles P-C4'-P energy: -31.782
tors. eta vs tors. theta energy: -76.703
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: 9, replica: 7
=====================================
Write number: 469
Temperature: 1.288889
Total energy: -886.208286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.208286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.392567 (E_RNA)
where:
Base-Base interactions energy: -640.195
where: short stacking energy: -241.354
Base-Backbone interact. energy: -0.116
local terms energy: -253.080627
where:
bonds (distance) C4'-P energy: -42.162
bonds (distance) P-C4' energy: -60.289
flat angles C4'-P-C4' energy: -53.932
flat angles P-C4'-P energy: -32.895
tors. eta vs tors. theta energy: -63.802
Dist. restrs. and SS energy: 7.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -827.527187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.527187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.416715 (E_RNA)
where:
Base-Base interactions energy: -598.091
where: short stacking energy: -212.829
Base-Backbone interact. energy: 1.810
local terms energy: -234.135868
where:
bonds (distance) C4'-P energy: -49.572
bonds (distance) P-C4' energy: -49.911
flat angles C4'-P-C4' energy: -45.271
flat angles P-C4'-P energy: -22.859
tors. eta vs tors. theta energy: -66.523
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: 1, replica: 5
=====================================
Write number: 470
Temperature: 0.800000
Total energy: -1159.811164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.811164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.304116 (E_RNA)
where:
Base-Base interactions energy: -843.191
where: short stacking energy: -322.103
Base-Backbone interact. energy: -0.998
local terms energy: -316.115399
where:
bonds (distance) C4'-P energy: -61.695
bonds (distance) P-C4' energy: -51.960
flat angles C4'-P-C4' energy: -69.528
flat angles P-C4'-P energy: -45.214
tors. eta vs tors. theta energy: -87.719
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: 6
=====================================
Write number: 470
Temperature: 0.861111
Total energy: -1111.546561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.546561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.058635 (E_RNA)
where:
Base-Base interactions energy: -787.961
where: short stacking energy: -299.231
Base-Backbone interact. energy: -1.019
local terms energy: -323.078249
where:
bonds (distance) C4'-P energy: -63.552
bonds (distance) P-C4' energy: -66.870
flat angles C4'-P-C4' energy: -68.823
flat angles P-C4'-P energy: -43.245
tors. eta vs tors. theta energy: -80.588
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 470
Temperature: 0.922222
Total energy: -1084.863066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.863066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.603133 (E_RNA)
where:
Base-Base interactions energy: -789.515
where: short stacking energy: -309.287
Base-Backbone interact. energy: -1.516
local terms energy: -294.572702
where:
bonds (distance) C4'-P energy: -50.139
bonds (distance) P-C4' energy: -54.083
flat angles C4'-P-C4' energy: -63.214
flat angles P-C4'-P energy: -47.098
tors. eta vs tors. theta energy: -80.039
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: 10
=====================================
Write number: 470
Temperature: 0.983333
Total energy: -1057.459630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.459630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.147835 (E_RNA)
where:
Base-Base interactions energy: -756.664
where: short stacking energy: -282.052
Base-Backbone interact. energy: -1.664
local terms energy: -300.819423
where:
bonds (distance) C4'-P energy: -57.962
bonds (distance) P-C4' energy: -59.399
flat angles C4'-P-C4' energy: -64.618
flat angles P-C4'-P energy: -46.859
tors. eta vs tors. theta energy: -71.982
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 470
Temperature: 1.044444
Total energy: -1035.629410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.629410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.239243 (E_RNA)
where:
Base-Base interactions energy: -744.130
where: short stacking energy: -285.028
Base-Backbone interact. energy: -1.888
local terms energy: -291.221750
where:
bonds (distance) C4'-P energy: -45.971
bonds (distance) P-C4' energy: -52.124
flat angles C4'-P-C4' energy: -64.876
flat angles P-C4'-P energy: -45.133
tors. eta vs tors. theta energy: -83.117
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: 6, replica: 2
=====================================
Write number: 470
Temperature: 1.105556
Total energy: -997.918984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.918984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.991307 (E_RNA)
where:
Base-Base interactions energy: -698.014
where: short stacking energy: -275.230
Base-Backbone interact. energy: -2.662
local terms energy: -298.314923
where:
bonds (distance) C4'-P energy: -61.467
bonds (distance) P-C4' energy: -57.806
flat angles C4'-P-C4' energy: -67.733
flat angles P-C4'-P energy: -38.404
tors. eta vs tors. theta energy: -72.905
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: 3
=====================================
Write number: 470
Temperature: 1.166667
Total energy: -958.639083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.639083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.656259 (E_RNA)
where:
Base-Base interactions energy: -700.102
where: short stacking energy: -260.961
Base-Backbone interact. energy: 1.531
local terms energy: -261.085408
where:
bonds (distance) C4'-P energy: -49.235
bonds (distance) P-C4' energy: -52.267
flat angles C4'-P-C4' energy: -60.982
flat angles P-C4'-P energy: -31.517
tors. eta vs tors. theta energy: -67.085
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: 8, replica: 1
=====================================
Write number: 470
Temperature: 1.227778
Total energy: -930.413533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.413533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.392400 (E_RNA)
where:
Base-Base interactions energy: -657.021
where: short stacking energy: -249.301
Base-Backbone interact. energy: -2.721
local terms energy: -271.650424
where:
bonds (distance) C4'-P energy: -49.539
bonds (distance) P-C4' energy: -56.428
flat angles C4'-P-C4' energy: -57.525
flat angles P-C4'-P energy: -34.096
tors. eta vs tors. theta energy: -74.062
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 470
Temperature: 1.288889
Total energy: -884.890974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.890974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.973911 (E_RNA)
where:
Base-Base interactions energy: -642.517
where: short stacking energy: -250.321
Base-Backbone interact. energy: -3.097
local terms energy: -245.360152
where:
bonds (distance) C4'-P energy: -39.207
bonds (distance) P-C4' energy: -59.603
flat angles C4'-P-C4' energy: -51.461
flat angles P-C4'-P energy: -29.819
tors. eta vs tors. theta energy: -65.269
Dist. restrs. and SS energy: 6.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -819.714269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.714269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.934378 (E_RNA)
where:
Base-Base interactions energy: -588.171
where: short stacking energy: -214.258
Base-Backbone interact. energy: -0.501
local terms energy: -239.263017
where:
bonds (distance) C4'-P energy: -44.926
bonds (distance) P-C4' energy: -53.474
flat angles C4'-P-C4' energy: -54.945
flat angles P-C4'-P energy: -25.811
tors. eta vs tors. theta energy: -60.107
Dist. restrs. and SS energy: 8.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 471
Temperature: 0.800000
Total energy: -1156.039114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.039114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.593131 (E_RNA)
where:
Base-Base interactions energy: -826.638
where: short stacking energy: -317.271
Base-Backbone interact. energy: 0.160
local terms energy: -330.114998
where:
bonds (distance) C4'-P energy: -63.051
bonds (distance) P-C4' energy: -56.232
flat angles C4'-P-C4' energy: -75.046
flat angles P-C4'-P energy: -50.764
tors. eta vs tors. theta energy: -85.021
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: 6
=====================================
Write number: 471
Temperature: 0.861111
Total energy: -1129.736959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.736959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.474398 (E_RNA)
where:
Base-Base interactions energy: -800.304
where: short stacking energy: -311.197
Base-Backbone interact. energy: 0.852
local terms energy: -331.022418
where:
bonds (distance) C4'-P energy: -61.817
bonds (distance) P-C4' energy: -62.756
flat angles C4'-P-C4' energy: -70.838
flat angles P-C4'-P energy: -52.382
tors. eta vs tors. theta energy: -83.230
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 471
Temperature: 0.922222
Total energy: -1085.882307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.882307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.547385 (E_RNA)
where:
Base-Base interactions energy: -786.682
where: short stacking energy: -296.808
Base-Backbone interact. energy: 0.317
local terms energy: -300.182080
where:
bonds (distance) C4'-P energy: -57.599
bonds (distance) P-C4' energy: -53.376
flat angles C4'-P-C4' energy: -62.954
flat angles P-C4'-P energy: -48.661
tors. eta vs tors. theta energy: -77.591
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 471
Temperature: 0.983333
Total energy: -1066.632514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.632514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.947635 (E_RNA)
where:
Base-Base interactions energy: -766.830
where: short stacking energy: -299.773
Base-Backbone interact. energy: 1.263
local terms energy: -301.380213
where:
bonds (distance) C4'-P energy: -59.968
bonds (distance) P-C4' energy: -57.727
flat angles C4'-P-C4' energy: -67.914
flat angles P-C4'-P energy: -38.541
tors. eta vs tors. theta energy: -77.231
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 471
Temperature: 1.044444
Total energy: -1033.014021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.014021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.127808 (E_RNA)
where:
Base-Base interactions energy: -743.757
where: short stacking energy: -285.261
Base-Backbone interact. energy: 0.433
local terms energy: -290.803649
where:
bonds (distance) C4'-P energy: -56.702
bonds (distance) P-C4' energy: -50.610
flat angles C4'-P-C4' energy: -60.704
flat angles P-C4'-P energy: -43.326
tors. eta vs tors. theta energy: -79.462
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: 6, replica: 2
=====================================
Write number: 471
Temperature: 1.105556
Total energy: -978.401328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.401328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.017403 (E_RNA)
where:
Base-Base interactions energy: -707.942
where: short stacking energy: -263.918
Base-Backbone interact. energy: -0.750
local terms energy: -276.326014
where:
bonds (distance) C4'-P energy: -45.415
bonds (distance) P-C4' energy: -53.543
flat angles C4'-P-C4' energy: -59.403
flat angles P-C4'-P energy: -44.467
tors. eta vs tors. theta energy: -73.498
Dist. restrs. and SS energy: 6.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 471
Temperature: 1.166667
Total energy: -985.214115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.214115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.604429 (E_RNA)
where:
Base-Base interactions energy: -725.753
where: short stacking energy: -274.516
Base-Backbone interact. energy: -0.234
local terms energy: -260.616655
where:
bonds (distance) C4'-P energy: -51.156
bonds (distance) P-C4' energy: -42.751
flat angles C4'-P-C4' energy: -52.278
flat angles P-C4'-P energy: -36.974
tors. eta vs tors. theta energy: -77.458
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 471
Temperature: 1.227778
Total energy: -912.643615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.643615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.214196 (E_RNA)
where:
Base-Base interactions energy: -638.943
where: short stacking energy: -240.533
Base-Backbone interact. energy: -1.780
local terms energy: -275.491515
where:
bonds (distance) C4'-P energy: -60.979
bonds (distance) P-C4' energy: -57.421
flat angles C4'-P-C4' energy: -52.964
flat angles P-C4'-P energy: -42.957
tors. eta vs tors. theta energy: -61.171
Dist. restrs. and SS energy: 3.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 471
Temperature: 1.288889
Total energy: -859.446320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.446320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.543800 (E_RNA)
where:
Base-Base interactions energy: -630.768
where: short stacking energy: -235.864
Base-Backbone interact. energy: 4.079
local terms energy: -235.854549
where:
bonds (distance) C4'-P energy: -36.338
bonds (distance) P-C4' energy: -52.144
flat angles C4'-P-C4' energy: -50.746
flat angles P-C4'-P energy: -33.091
tors. eta vs tors. theta energy: -63.535
Dist. restrs. and SS energy: 3.097 (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: 471
Temperature: 1.350000
Total energy: -790.791094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.791094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.876831 (E_RNA)
where:
Base-Base interactions energy: -560.791
where: short stacking energy: -214.538
Base-Backbone interact. energy: 0.060
local terms energy: -244.145378
where:
bonds (distance) C4'-P energy: -47.436
bonds (distance) P-C4' energy: -45.934
flat angles C4'-P-C4' energy: -56.470
flat angles P-C4'-P energy: -35.053
tors. eta vs tors. theta energy: -59.253
Dist. restrs. and SS energy: 14.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 472
Temperature: 0.800000
Total energy: -1151.739477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.739477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.059128 (E_RNA)
where:
Base-Base interactions energy: -823.366
where: short stacking energy: -313.920
Base-Backbone interact. energy: -0.622
local terms energy: -328.070914
where:
bonds (distance) C4'-P energy: -56.968
bonds (distance) P-C4' energy: -66.257
flat angles C4'-P-C4' energy: -69.548
flat angles P-C4'-P energy: -47.851
tors. eta vs tors. theta energy: -87.446
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 472
Temperature: 0.861111
Total energy: -1112.885993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.885993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.395033 (E_RNA)
where:
Base-Base interactions energy: -799.152
where: short stacking energy: -308.225
Base-Backbone interact. energy: -2.106
local terms energy: -312.137024
where:
bonds (distance) C4'-P energy: -66.762
bonds (distance) P-C4' energy: -59.947
flat angles C4'-P-C4' energy: -60.162
flat angles P-C4'-P energy: -47.743
tors. eta vs tors. theta energy: -77.524
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 472
Temperature: 0.922222
Total energy: -1083.688224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.688224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.995779 (E_RNA)
where:
Base-Base interactions energy: -781.885
where: short stacking energy: -308.215
Base-Backbone interact. energy: -2.378
local terms energy: -299.732769
where:
bonds (distance) C4'-P energy: -56.125
bonds (distance) P-C4' energy: -45.970
flat angles C4'-P-C4' energy: -69.687
flat angles P-C4'-P energy: -42.655
tors. eta vs tors. theta energy: -85.295
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 472
Temperature: 0.983333
Total energy: -1054.716695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.716695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.114446 (E_RNA)
where:
Base-Base interactions energy: -768.686
where: short stacking energy: -290.963
Base-Backbone interact. energy: 0.329
local terms energy: -286.757113
where:
bonds (distance) C4'-P energy: -55.619
bonds (distance) P-C4' energy: -52.318
flat angles C4'-P-C4' energy: -55.293
flat angles P-C4'-P energy: -44.229
tors. eta vs tors. theta energy: -79.299
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 472
Temperature: 1.044444
Total energy: -1049.699882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.699882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.428365 (E_RNA)
where:
Base-Base interactions energy: -765.404
where: short stacking energy: -291.020
Base-Backbone interact. energy: -1.507
local terms energy: -283.516836
where:
bonds (distance) C4'-P energy: -46.888
bonds (distance) P-C4' energy: -49.996
flat angles C4'-P-C4' energy: -61.050
flat angles P-C4'-P energy: -40.249
tors. eta vs tors. theta energy: -85.334
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 472
Temperature: 1.105556
Total energy: -991.987602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.987602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.491124 (E_RNA)
where:
Base-Base interactions energy: -704.047
where: short stacking energy: -280.814
Base-Backbone interact. energy: -1.079
local terms energy: -289.365186
where:
bonds (distance) C4'-P energy: -50.407
bonds (distance) P-C4' energy: -50.658
flat angles C4'-P-C4' energy: -64.302
flat angles P-C4'-P energy: -44.637
tors. eta vs tors. theta energy: -79.362
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: 7, replica: 3
=====================================
Write number: 472
Temperature: 1.166667
Total energy: -967.107510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.107510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.542334 (E_RNA)
where:
Base-Base interactions energy: -681.942
where: short stacking energy: -271.777
Base-Backbone interact. energy: -1.912
local terms energy: -286.687800
where:
bonds (distance) C4'-P energy: -55.578
bonds (distance) P-C4' energy: -48.341
flat angles C4'-P-C4' energy: -55.092
flat angles P-C4'-P energy: -47.821
tors. eta vs tors. theta energy: -79.856
Dist. restrs. and SS energy: 3.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 472
Temperature: 1.227778
Total energy: -922.949492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.949492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.889132 (E_RNA)
where:
Base-Base interactions energy: -673.443
where: short stacking energy: -251.510
Base-Backbone interact. energy: -2.111
local terms energy: -248.335181
where:
bonds (distance) C4'-P energy: -39.080
bonds (distance) P-C4' energy: -53.622
flat angles C4'-P-C4' energy: -54.672
flat angles P-C4'-P energy: -40.279
tors. eta vs tors. theta energy: -60.682
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: 9, replica: 1
=====================================
Write number: 472
Temperature: 1.288889
Total energy: -860.167649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.167649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.092343 (E_RNA)
where:
Base-Base interactions energy: -634.396
where: short stacking energy: -230.179
Base-Backbone interact. energy: -2.447
local terms energy: -227.249714
where:
bonds (distance) C4'-P energy: -46.919
bonds (distance) P-C4' energy: -47.454
flat angles C4'-P-C4' energy: -48.184
flat angles P-C4'-P energy: -24.811
tors. eta vs tors. theta energy: -59.881
Dist. restrs. and SS energy: 3.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -795.576125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.576125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.029851 (E_RNA)
where:
Base-Base interactions energy: -570.131
where: short stacking energy: -218.060
Base-Backbone interact. energy: 0.236
local terms energy: -236.134951
where:
bonds (distance) C4'-P energy: -49.617
bonds (distance) P-C4' energy: -49.279
flat angles C4'-P-C4' energy: -55.495
flat angles P-C4'-P energy: -30.705
tors. eta vs tors. theta energy: -51.039
Dist. restrs. and SS energy: 10.454 (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: 5
=====================================
Write number: 473
Temperature: 0.800000
Total energy: -1146.193054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.193054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.865848 (E_RNA)
where:
Base-Base interactions energy: -816.100
where: short stacking energy: -311.280
Base-Backbone interact. energy: -2.041
local terms energy: -328.724504
where:
bonds (distance) C4'-P energy: -56.006
bonds (distance) P-C4' energy: -66.864
flat angles C4'-P-C4' energy: -69.784
flat angles P-C4'-P energy: -48.935
tors. eta vs tors. theta energy: -87.136
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 473
Temperature: 0.861111
Total energy: -1125.521850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.521850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.246257 (E_RNA)
where:
Base-Base interactions energy: -812.668
where: short stacking energy: -318.957
Base-Backbone interact. energy: 0.075
local terms energy: -313.652751
where:
bonds (distance) C4'-P energy: -59.999
bonds (distance) P-C4' energy: -57.557
flat angles C4'-P-C4' energy: -66.401
flat angles P-C4'-P energy: -44.259
tors. eta vs tors. theta energy: -85.436
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: 9
=====================================
Write number: 473
Temperature: 0.922222
Total energy: -1097.741856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.741856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.666446 (E_RNA)
where:
Base-Base interactions energy: -794.309
where: short stacking energy: -301.902
Base-Backbone interact. energy: -1.621
local terms energy: -302.736081
where:
bonds (distance) C4'-P energy: -57.578
bonds (distance) P-C4' energy: -58.086
flat angles C4'-P-C4' energy: -61.307
flat angles P-C4'-P energy: -44.625
tors. eta vs tors. theta energy: -81.141
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: 4
=====================================
Write number: 473
Temperature: 0.983333
Total energy: -1067.877998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.877998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.343839 (E_RNA)
where:
Base-Base interactions energy: -769.257
where: short stacking energy: -287.809
Base-Backbone interact. energy: -1.504
local terms energy: -297.582875
where:
bonds (distance) C4'-P energy: -60.046
bonds (distance) P-C4' energy: -53.039
flat angles C4'-P-C4' energy: -66.598
flat angles P-C4'-P energy: -37.743
tors. eta vs tors. theta energy: -80.157
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: 10
=====================================
Write number: 473
Temperature: 1.044444
Total energy: -1061.234561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.234561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.799182 (E_RNA)
where:
Base-Base interactions energy: -770.345
where: short stacking energy: -280.861
Base-Backbone interact. energy: 1.838
local terms energy: -293.292028
where:
bonds (distance) C4'-P energy: -51.062
bonds (distance) P-C4' energy: -63.579
flat angles C4'-P-C4' energy: -63.387
flat angles P-C4'-P energy: -35.601
tors. eta vs tors. theta energy: -79.662
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: 473
Temperature: 1.105556
Total energy: -991.461433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.461433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.331922 (E_RNA)
where:
Base-Base interactions energy: -712.778
where: short stacking energy: -271.576
Base-Backbone interact. energy: 0.849
local terms energy: -292.403409
where:
bonds (distance) C4'-P energy: -55.301
bonds (distance) P-C4' energy: -54.859
flat angles C4'-P-C4' energy: -66.337
flat angles P-C4'-P energy: -34.339
tors. eta vs tors. theta energy: -81.568
Dist. restrs. and SS energy: 12.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 473
Temperature: 1.166667
Total energy: -966.215181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.215181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.912834 (E_RNA)
where:
Base-Base interactions energy: -702.570
where: short stacking energy: -256.588
Base-Backbone interact. energy: -0.547
local terms energy: -263.796184
where:
bonds (distance) C4'-P energy: -43.697
bonds (distance) P-C4' energy: -58.363
flat angles C4'-P-C4' energy: -60.207
flat angles P-C4'-P energy: -30.269
tors. eta vs tors. theta energy: -71.261
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 473
Temperature: 1.227778
Total energy: -923.203221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.203221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.313282 (E_RNA)
where:
Base-Base interactions energy: -660.825
where: short stacking energy: -250.669
Base-Backbone interact. energy: -1.071
local terms energy: -263.417252
where:
bonds (distance) C4'-P energy: -41.925
bonds (distance) P-C4' energy: -53.102
flat angles C4'-P-C4' energy: -57.800
flat angles P-C4'-P energy: -42.058
tors. eta vs tors. theta energy: -68.532
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: 9, replica: 1
=====================================
Write number: 473
Temperature: 1.288889
Total energy: -876.646110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.646110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.815809 (E_RNA)
where:
Base-Base interactions energy: -653.587
where: short stacking energy: -256.718
Base-Backbone interact. energy: -0.920
local terms energy: -230.308398
where:
bonds (distance) C4'-P energy: -47.442
bonds (distance) P-C4' energy: -43.867
flat angles C4'-P-C4' energy: -50.161
flat angles P-C4'-P energy: -14.178
tors. eta vs tors. theta energy: -74.660
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: 10, replica: 8
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -799.182023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.182023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.482529 (E_RNA)
where:
Base-Base interactions energy: -587.831
where: short stacking energy: -227.645
Base-Backbone interact. energy: -1.877
local terms energy: -215.774089
where:
bonds (distance) C4'-P energy: -48.323
bonds (distance) P-C4' energy: -29.169
flat angles C4'-P-C4' energy: -57.875
flat angles P-C4'-P energy: -26.485
tors. eta vs tors. theta energy: -53.922
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: 1, replica: 5
=====================================
Write number: 474
Temperature: 0.800000
Total energy: -1153.578840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.578840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.624161 (E_RNA)
where:
Base-Base interactions energy: -834.745
where: short stacking energy: -321.571
Base-Backbone interact. energy: 5.199
local terms energy: -325.078406
where:
bonds (distance) C4'-P energy: -66.713
bonds (distance) P-C4' energy: -56.518
flat angles C4'-P-C4' energy: -70.597
flat angles P-C4'-P energy: -45.350
tors. eta vs tors. theta energy: -85.901
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: 6
=====================================
Write number: 474
Temperature: 0.861111
Total energy: -1118.126533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.126533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.612989 (E_RNA)
where:
Base-Base interactions energy: -796.515
where: short stacking energy: -292.652
Base-Backbone interact. energy: -1.157
local terms energy: -320.941270
where:
bonds (distance) C4'-P energy: -63.743
bonds (distance) P-C4' energy: -61.084
flat angles C4'-P-C4' energy: -66.592
flat angles P-C4'-P energy: -47.971
tors. eta vs tors. theta energy: -81.550
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 474
Temperature: 0.922222
Total energy: -1091.205266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.205266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.470441 (E_RNA)
where:
Base-Base interactions energy: -783.430
where: short stacking energy: -306.259
Base-Backbone interact. energy: -1.607
local terms energy: -306.433901
where:
bonds (distance) C4'-P energy: -51.951
bonds (distance) P-C4' energy: -58.848
flat angles C4'-P-C4' energy: -65.829
flat angles P-C4'-P energy: -45.261
tors. eta vs tors. theta energy: -84.545
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 474
Temperature: 0.983333
Total energy: -1072.439270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.439270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.926395 (E_RNA)
where:
Base-Base interactions energy: -772.188
where: short stacking energy: -297.874
Base-Backbone interact. energy: -1.416
local terms energy: -299.322744
where:
bonds (distance) C4'-P energy: -63.181
bonds (distance) P-C4' energy: -51.754
flat angles C4'-P-C4' energy: -64.931
flat angles P-C4'-P energy: -37.246
tors. eta vs tors. theta energy: -82.211
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: 10
=====================================
Write number: 474
Temperature: 1.044444
Total energy: -1020.198557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.198557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.594718 (E_RNA)
where:
Base-Base interactions energy: -736.450
where: short stacking energy: -276.152
Base-Backbone interact. energy: -2.964
local terms energy: -282.181401
where:
bonds (distance) C4'-P energy: -49.379
bonds (distance) P-C4' energy: -53.390
flat angles C4'-P-C4' energy: -58.401
flat angles P-C4'-P energy: -39.186
tors. eta vs tors. theta energy: -81.824
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 474
Temperature: 1.105556
Total energy: -1012.882593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.882593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.329479 (E_RNA)
where:
Base-Base interactions energy: -729.044
where: short stacking energy: -285.995
Base-Backbone interact. energy: 1.032
local terms energy: -286.316858
where:
bonds (distance) C4'-P energy: -49.207
bonds (distance) P-C4' energy: -57.654
flat angles C4'-P-C4' energy: -64.194
flat angles P-C4'-P energy: -38.336
tors. eta vs tors. theta energy: -76.926
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: 7, replica: 3
=====================================
Write number: 474
Temperature: 1.166667
Total energy: -981.267263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.267263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.314655 (E_RNA)
where:
Base-Base interactions energy: -729.038
where: short stacking energy: -284.718
Base-Backbone interact. energy: 0.878
local terms energy: -256.154465
where:
bonds (distance) C4'-P energy: -48.481
bonds (distance) P-C4' energy: -46.350
flat angles C4'-P-C4' energy: -57.890
flat angles P-C4'-P energy: -24.221
tors. eta vs tors. theta energy: -79.213
Dist. restrs. and SS energy: 3.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 474
Temperature: 1.227778
Total energy: -933.679272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.679272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.211200 (E_RNA)
where:
Base-Base interactions energy: -663.239
where: short stacking energy: -271.415
Base-Backbone interact. energy: 0.997
local terms energy: -272.969707
where:
bonds (distance) C4'-P energy: -52.169
bonds (distance) P-C4' energy: -48.429
flat angles C4'-P-C4' energy: -62.452
flat angles P-C4'-P energy: -44.091
tors. eta vs tors. theta energy: -65.829
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: 1
=====================================
Write number: 474
Temperature: 1.288889
Total energy: -897.800162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.800162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.004036 (E_RNA)
where:
Base-Base interactions energy: -640.167
where: short stacking energy: -251.400
Base-Backbone interact. energy: -0.105
local terms energy: -260.732092
where:
bonds (distance) C4'-P energy: -49.241
bonds (distance) P-C4' energy: -51.942
flat angles C4'-P-C4' energy: -58.096
flat angles P-C4'-P energy: -38.975
tors. eta vs tors. theta energy: -62.478
Dist. restrs. and SS energy: 3.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -829.118837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.118837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.210709 (E_RNA)
where:
Base-Base interactions energy: -607.703
where: short stacking energy: -234.101
Base-Backbone interact. energy: 5.900
local terms energy: -235.406894
where:
bonds (distance) C4'-P energy: -40.926
bonds (distance) P-C4' energy: -55.458
flat angles C4'-P-C4' energy: -50.714
flat angles P-C4'-P energy: -31.139
tors. eta vs tors. theta energy: -57.170
Dist. restrs. and SS energy: 8.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 475
Temperature: 0.800000
Total energy: -1148.130615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.130615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.692655 (E_RNA)
where:
Base-Base interactions energy: -831.900
where: short stacking energy: -314.931
Base-Backbone interact. energy: 3.610
local terms energy: -320.401936
where:
bonds (distance) C4'-P energy: -59.502
bonds (distance) P-C4' energy: -56.733
flat angles C4'-P-C4' energy: -71.054
flat angles P-C4'-P energy: -48.618
tors. eta vs tors. theta energy: -84.494
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: 475
Temperature: 0.861111
Total energy: -1121.330541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.330541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.062904 (E_RNA)
where:
Base-Base interactions energy: -804.794
where: short stacking energy: -301.156
Base-Backbone interact. energy: 0.516
local terms energy: -317.784955
where:
bonds (distance) C4'-P energy: -60.155
bonds (distance) P-C4' energy: -62.127
flat angles C4'-P-C4' energy: -60.560
flat angles P-C4'-P energy: -50.662
tors. eta vs tors. theta energy: -84.280
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: 9
=====================================
Write number: 475
Temperature: 0.922222
Total energy: -1081.806981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.806981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.357899 (E_RNA)
where:
Base-Base interactions energy: -769.611
where: short stacking energy: -297.143
Base-Backbone interact. energy: -4.245
local terms energy: -308.501868
where:
bonds (distance) C4'-P energy: -54.038
bonds (distance) P-C4' energy: -58.086
flat angles C4'-P-C4' energy: -70.127
flat angles P-C4'-P energy: -45.713
tors. eta vs tors. theta energy: -80.537
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: 4
=====================================
Write number: 475
Temperature: 0.983333
Total energy: -1064.587798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.587798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.038289 (E_RNA)
where:
Base-Base interactions energy: -756.039
where: short stacking energy: -291.446
Base-Backbone interact. energy: -0.033
local terms energy: -308.966480
where:
bonds (distance) C4'-P energy: -49.637
bonds (distance) P-C4' energy: -61.436
flat angles C4'-P-C4' energy: -68.767
flat angles P-C4'-P energy: -44.065
tors. eta vs tors. theta energy: -85.061
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 475
Temperature: 1.044444
Total energy: -1027.339299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.339299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.657016 (E_RNA)
where:
Base-Base interactions energy: -745.502
where: short stacking energy: -277.787
Base-Backbone interact. energy: 0.171
local terms energy: -283.325428
where:
bonds (distance) C4'-P energy: -55.228
bonds (distance) P-C4' energy: -53.852
flat angles C4'-P-C4' energy: -58.547
flat angles P-C4'-P energy: -43.255
tors. eta vs tors. theta energy: -72.443
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: 6, replica: 3
=====================================
Write number: 475
Temperature: 1.105556
Total energy: -996.737479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.737479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.927532 (E_RNA)
where:
Base-Base interactions energy: -711.865
where: short stacking energy: -271.226
Base-Backbone interact. energy: 1.216
local terms energy: -287.277989
where:
bonds (distance) C4'-P energy: -60.991
bonds (distance) P-C4' energy: -57.149
flat angles C4'-P-C4' energy: -57.974
flat angles P-C4'-P energy: -41.660
tors. eta vs tors. theta energy: -69.504
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: 7, replica: 2
=====================================
Write number: 475
Temperature: 1.166667
Total energy: -972.516625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.516625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.222291 (E_RNA)
where:
Base-Base interactions energy: -693.713
where: short stacking energy: -262.225
Base-Backbone interact. energy: -1.786
local terms energy: -277.723228
where:
bonds (distance) C4'-P energy: -57.775
bonds (distance) P-C4' energy: -55.472
flat angles C4'-P-C4' energy: -53.357
flat angles P-C4'-P energy: -41.238
tors. eta vs tors. theta energy: -69.882
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: 8, replica: 1
=====================================
Write number: 475
Temperature: 1.227778
Total energy: -941.745853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.745853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.311455 (E_RNA)
where:
Base-Base interactions energy: -674.390
where: short stacking energy: -250.831
Base-Backbone interact. energy: -0.387
local terms energy: -267.534564
where:
bonds (distance) C4'-P energy: -52.840
bonds (distance) P-C4' energy: -51.801
flat angles C4'-P-C4' energy: -58.826
flat angles P-C4'-P energy: -33.322
tors. eta vs tors. theta energy: -70.746
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: 7
=====================================
Write number: 475
Temperature: 1.288889
Total energy: -886.403150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.403150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.488100 (E_RNA)
where:
Base-Base interactions energy: -646.732
where: short stacking energy: -248.131
Base-Backbone interact. energy: -0.622
local terms energy: -245.133860
where:
bonds (distance) C4'-P energy: -41.052
bonds (distance) P-C4' energy: -52.259
flat angles C4'-P-C4' energy: -55.297
flat angles P-C4'-P energy: -28.573
tors. eta vs tors. theta energy: -67.953
Dist. restrs. and SS energy: 6.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -824.102694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.102694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.278616 (E_RNA)
where:
Base-Base interactions energy: -584.534
where: short stacking energy: -216.076
Base-Backbone interact. energy: 0.834
local terms energy: -245.579333
where:
bonds (distance) C4'-P energy: -42.419
bonds (distance) P-C4' energy: -48.834
flat angles C4'-P-C4' energy: -51.366
flat angles P-C4'-P energy: -36.270
tors. eta vs tors. theta energy: -66.691
Dist. restrs. and SS energy: 5.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 476
Temperature: 0.800000
Total energy: -1133.392445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.392445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.782581 (E_RNA)
where:
Base-Base interactions energy: -810.641
where: short stacking energy: -298.017
Base-Backbone interact. energy: 0.263
local terms energy: -323.405184
where:
bonds (distance) C4'-P energy: -61.976
bonds (distance) P-C4' energy: -68.028
flat angles C4'-P-C4' energy: -60.874
flat angles P-C4'-P energy: -53.951
tors. eta vs tors. theta energy: -78.576
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 476
Temperature: 0.861111
Total energy: -1123.568850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.568850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.055961 (E_RNA)
where:
Base-Base interactions energy: -795.371
where: short stacking energy: -308.457
Base-Backbone interact. energy: 0.225
local terms energy: -328.910383
where:
bonds (distance) C4'-P energy: -58.454
bonds (distance) P-C4' energy: -65.285
flat angles C4'-P-C4' energy: -69.833
flat angles P-C4'-P energy: -51.900
tors. eta vs tors. theta energy: -83.438
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: 9
=====================================
Write number: 476
Temperature: 0.922222
Total energy: -1097.731334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.731334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.512292 (E_RNA)
where:
Base-Base interactions energy: -783.882
where: short stacking energy: -301.531
Base-Backbone interact. energy: -0.183
local terms energy: -314.447880
where:
bonds (distance) C4'-P energy: -58.540
bonds (distance) P-C4' energy: -61.180
flat angles C4'-P-C4' energy: -66.055
flat angles P-C4'-P energy: -43.496
tors. eta vs tors. theta energy: -85.177
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 476
Temperature: 0.983333
Total energy: -1064.177090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.177090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.357800 (E_RNA)
where:
Base-Base interactions energy: -762.114
where: short stacking energy: -274.809
Base-Backbone interact. energy: 2.302
local terms energy: -304.545288
where:
bonds (distance) C4'-P energy: -50.417
bonds (distance) P-C4' energy: -52.204
flat angles C4'-P-C4' energy: -68.190
flat angles P-C4'-P energy: -50.064
tors. eta vs tors. theta energy: -83.670
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: 5, replica: 3
=====================================
Write number: 476
Temperature: 1.044444
Total energy: -1012.531106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.531106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.703005 (E_RNA)
where:
Base-Base interactions energy: -732.437
where: short stacking energy: -284.409
Base-Backbone interact. energy: -1.159
local terms energy: -280.107442
where:
bonds (distance) C4'-P energy: -46.062
bonds (distance) P-C4' energy: -58.173
flat angles C4'-P-C4' energy: -59.982
flat angles P-C4'-P energy: -42.683
tors. eta vs tors. theta energy: -73.207
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 476
Temperature: 1.105556
Total energy: -1003.957468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.957468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.733672 (E_RNA)
where:
Base-Base interactions energy: -721.079
where: short stacking energy: -263.588
Base-Backbone interact. energy: -1.652
local terms energy: -282.002874
where:
bonds (distance) C4'-P energy: -58.069
bonds (distance) P-C4' energy: -54.011
flat angles C4'-P-C4' energy: -57.053
flat angles P-C4'-P energy: -42.543
tors. eta vs tors. theta energy: -70.328
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: 7, replica: 2
=====================================
Write number: 476
Temperature: 1.166667
Total energy: -978.789365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.789365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.170273 (E_RNA)
where:
Base-Base interactions energy: -698.914
where: short stacking energy: -270.425
Base-Backbone interact. energy: -1.102
local terms energy: -279.153997
where:
bonds (distance) C4'-P energy: -48.719
bonds (distance) P-C4' energy: -56.821
flat angles C4'-P-C4' energy: -54.325
flat angles P-C4'-P energy: -44.815
tors. eta vs tors. theta energy: -74.474
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 476
Temperature: 1.227778
Total energy: -927.392826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.392826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.142567 (E_RNA)
where:
Base-Base interactions energy: -679.874
where: short stacking energy: -261.201
Base-Backbone interact. energy: -0.615
local terms energy: -248.653420
where:
bonds (distance) C4'-P energy: -40.698
bonds (distance) P-C4' energy: -50.419
flat angles C4'-P-C4' energy: -55.360
flat angles P-C4'-P energy: -32.298
tors. eta vs tors. theta energy: -69.877
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 476
Temperature: 1.288889
Total energy: -878.447881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.447881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.090866 (E_RNA)
where:
Base-Base interactions energy: -621.336
where: short stacking energy: -230.939
Base-Backbone interact. energy: -3.272
local terms energy: -263.483051
where:
bonds (distance) C4'-P energy: -48.872
bonds (distance) P-C4' energy: -53.974
flat angles C4'-P-C4' energy: -57.881
flat angles P-C4'-P energy: -37.293
tors. eta vs tors. theta energy: -65.463
Dist. restrs. and SS energy: 9.643 (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: 8
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -811.213386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.213386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.884043 (E_RNA)
where:
Base-Base interactions energy: -578.576
where: short stacking energy: -223.156
Base-Backbone interact. energy: 2.735
local terms energy: -246.042892
where:
bonds (distance) C4'-P energy: -48.616
bonds (distance) P-C4' energy: -52.849
flat angles C4'-P-C4' energy: -48.508
flat angles P-C4'-P energy: -32.821
tors. eta vs tors. theta energy: -63.249
Dist. restrs. and SS energy: 10.671 (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: 6
=====================================
Write number: 477
Temperature: 0.800000
Total energy: -1135.530479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.530479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.718119 (E_RNA)
where:
Base-Base interactions energy: -816.328
where: short stacking energy: -311.628
Base-Backbone interact. energy: -1.176
local terms energy: -318.213741
where:
bonds (distance) C4'-P energy: -62.623
bonds (distance) P-C4' energy: -63.351
flat angles C4'-P-C4' energy: -68.388
flat angles P-C4'-P energy: -43.560
tors. eta vs tors. theta energy: -80.291
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 477
Temperature: 0.861111
Total energy: -1102.333512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.333512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.745055 (E_RNA)
where:
Base-Base interactions energy: -790.840
where: short stacking energy: -305.123
Base-Backbone interact. energy: -1.315
local terms energy: -310.590069
where:
bonds (distance) C4'-P energy: -61.842
bonds (distance) P-C4' energy: -53.322
flat angles C4'-P-C4' energy: -73.986
flat angles P-C4'-P energy: -41.419
tors. eta vs tors. theta energy: -80.021
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 477
Temperature: 0.922222
Total energy: -1101.054182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.054182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.396840 (E_RNA)
where:
Base-Base interactions energy: -790.047
where: short stacking energy: -302.795
Base-Backbone interact. energy: 0.187
local terms energy: -311.536921
where:
bonds (distance) C4'-P energy: -53.865
bonds (distance) P-C4' energy: -64.772
flat angles C4'-P-C4' energy: -63.078
flat angles P-C4'-P energy: -48.266
tors. eta vs tors. theta energy: -81.556
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: 4
=====================================
Write number: 477
Temperature: 0.983333
Total energy: -1061.008322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.008322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.435996 (E_RNA)
where:
Base-Base interactions energy: -765.294
where: short stacking energy: -290.284
Base-Backbone interact. energy: -1.190
local terms energy: -294.951913
where:
bonds (distance) C4'-P energy: -50.367
bonds (distance) P-C4' energy: -53.240
flat angles C4'-P-C4' energy: -68.593
flat angles P-C4'-P energy: -40.219
tors. eta vs tors. theta energy: -82.533
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: 477
Temperature: 1.044444
Total energy: -1055.602956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.602956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.190511 (E_RNA)
where:
Base-Base interactions energy: -768.424
where: short stacking energy: -284.248
Base-Backbone interact. energy: -1.767
local terms energy: -285.999963
where:
bonds (distance) C4'-P energy: -40.370
bonds (distance) P-C4' energy: -57.990
flat angles C4'-P-C4' energy: -64.086
flat angles P-C4'-P energy: -41.191
tors. eta vs tors. theta energy: -82.364
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 477
Temperature: 1.105556
Total energy: -977.554930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.554930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.105980 (E_RNA)
where:
Base-Base interactions energy: -701.476
where: short stacking energy: -275.122
Base-Backbone interact. energy: 1.057
local terms energy: -282.687537
where:
bonds (distance) C4'-P energy: -52.042
bonds (distance) P-C4' energy: -55.825
flat angles C4'-P-C4' energy: -59.731
flat angles P-C4'-P energy: -37.740
tors. eta vs tors. theta energy: -77.349
Dist. restrs. and SS energy: 5.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 477
Temperature: 1.166667
Total energy: -975.677676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.677676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.407124 (E_RNA)
where:
Base-Base interactions energy: -709.708
where: short stacking energy: -256.504
Base-Backbone interact. energy: -2.342
local terms energy: -265.357901
where:
bonds (distance) C4'-P energy: -50.492
bonds (distance) P-C4' energy: -49.687
flat angles C4'-P-C4' energy: -52.268
flat angles P-C4'-P energy: -45.881
tors. eta vs tors. theta energy: -67.030
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 477
Temperature: 1.227778
Total energy: -898.765907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.765907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.935051 (E_RNA)
where:
Base-Base interactions energy: -674.742
where: short stacking energy: -260.735
Base-Backbone interact. energy: -1.774
local terms energy: -230.418558
where:
bonds (distance) C4'-P energy: -52.583
bonds (distance) P-C4' energy: -37.486
flat angles C4'-P-C4' energy: -43.033
flat angles P-C4'-P energy: -28.954
tors. eta vs tors. theta energy: -68.363
Dist. restrs. and SS energy: 8.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 477
Temperature: 1.288889
Total energy: -913.250660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.250660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.775752 (E_RNA)
where:
Base-Base interactions energy: -654.375
where: short stacking energy: -243.237
Base-Backbone interact. energy: -1.447
local terms energy: -258.953905
where:
bonds (distance) C4'-P energy: -40.808
bonds (distance) P-C4' energy: -52.159
flat angles C4'-P-C4' energy: -60.085
flat angles P-C4'-P energy: -40.782
tors. eta vs tors. theta energy: -65.120
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: 10, replica: 8
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -814.412154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.412154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.806638 (E_RNA)
where:
Base-Base interactions energy: -581.158
where: short stacking energy: -226.316
Base-Backbone interact. energy: 0.344
local terms energy: -243.992440
where:
bonds (distance) C4'-P energy: -40.206
bonds (distance) P-C4' energy: -52.573
flat angles C4'-P-C4' energy: -59.824
flat angles P-C4'-P energy: -29.233
tors. eta vs tors. theta energy: -62.156
Dist. restrs. and SS energy: 10.394 (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: 6
=====================================
Write number: 478
Temperature: 0.800000
Total energy: -1144.232501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.232501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.642007 (E_RNA)
where:
Base-Base interactions energy: -817.697
where: short stacking energy: -305.547
Base-Backbone interact. energy: -1.922
local terms energy: -325.022188
where:
bonds (distance) C4'-P energy: -66.316
bonds (distance) P-C4' energy: -58.516
flat angles C4'-P-C4' energy: -72.404
flat angles P-C4'-P energy: -45.323
tors. eta vs tors. theta energy: -82.464
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 478
Temperature: 0.861111
Total energy: -1101.621629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.621629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.979308 (E_RNA)
where:
Base-Base interactions energy: -776.959
where: short stacking energy: -303.466
Base-Backbone interact. energy: -0.405
local terms energy: -324.615704
where:
bonds (distance) C4'-P energy: -59.776
bonds (distance) P-C4' energy: -67.773
flat angles C4'-P-C4' energy: -68.691
flat angles P-C4'-P energy: -43.586
tors. eta vs tors. theta energy: -84.789
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: 3, replica: 5
=====================================
Write number: 478
Temperature: 0.922222
Total energy: -1097.602976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.602976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.332081 (E_RNA)
where:
Base-Base interactions energy: -779.780
where: short stacking energy: -303.607
Base-Backbone interact. energy: -1.165
local terms energy: -317.387511
where:
bonds (distance) C4'-P energy: -60.015
bonds (distance) P-C4' energy: -59.059
flat angles C4'-P-C4' energy: -67.896
flat angles P-C4'-P energy: -42.033
tors. eta vs tors. theta energy: -88.384
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 478
Temperature: 0.983333
Total energy: -1066.986549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.986549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.062943 (E_RNA)
where:
Base-Base interactions energy: -772.979
where: short stacking energy: -298.534
Base-Backbone interact. energy: 2.430
local terms energy: -297.513126
where:
bonds (distance) C4'-P energy: -62.499
bonds (distance) P-C4' energy: -56.821
flat angles C4'-P-C4' energy: -65.805
flat angles P-C4'-P energy: -29.977
tors. eta vs tors. theta energy: -82.410
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 478
Temperature: 1.044444
Total energy: -1018.669173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.669173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.326862 (E_RNA)
where:
Base-Base interactions energy: -739.635
where: short stacking energy: -287.865
Base-Backbone interact. energy: 1.550
local terms energy: -281.242133
where:
bonds (distance) C4'-P energy: -45.867
bonds (distance) P-C4' energy: -59.590
flat angles C4'-P-C4' energy: -56.824
flat angles P-C4'-P energy: -35.459
tors. eta vs tors. theta energy: -83.503
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 478
Temperature: 1.105556
Total energy: -987.014192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.014192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.966481 (E_RNA)
where:
Base-Base interactions energy: -710.191
where: short stacking energy: -268.427
Base-Backbone interact. energy: 1.404
local terms energy: -279.179507
where:
bonds (distance) C4'-P energy: -50.652
bonds (distance) P-C4' energy: -55.959
flat angles C4'-P-C4' energy: -64.144
flat angles P-C4'-P energy: -39.183
tors. eta vs tors. theta energy: -69.242
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 478
Temperature: 1.166667
Total energy: -999.364378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.364378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.037984 (E_RNA)
where:
Base-Base interactions energy: -735.724
where: short stacking energy: -253.263
Base-Backbone interact. energy: 0.583
local terms energy: -264.896653
where:
bonds (distance) C4'-P energy: -48.704
bonds (distance) P-C4' energy: -56.636
flat angles C4'-P-C4' energy: -56.593
flat angles P-C4'-P energy: -30.724
tors. eta vs tors. theta energy: -72.240
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 478
Temperature: 1.227778
Total energy: -910.468736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.468736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.587769 (E_RNA)
where:
Base-Base interactions energy: -668.050
where: short stacking energy: -248.595
Base-Backbone interact. energy: -2.702
local terms energy: -240.835488
where:
bonds (distance) C4'-P energy: -46.203
bonds (distance) P-C4' energy: -39.184
flat angles C4'-P-C4' energy: -55.957
flat angles P-C4'-P energy: -29.469
tors. eta vs tors. theta energy: -70.023
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 478
Temperature: 1.288889
Total energy: -889.747010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.747010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.711555 (E_RNA)
where:
Base-Base interactions energy: -629.708
where: short stacking energy: -239.012
Base-Backbone interact. energy: -0.784
local terms energy: -266.219897
where:
bonds (distance) C4'-P energy: -54.431
bonds (distance) P-C4' energy: -49.534
flat angles C4'-P-C4' energy: -59.301
flat angles P-C4'-P energy: -34.834
tors. eta vs tors. theta energy: -68.119
Dist. restrs. and SS energy: 6.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -819.525336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.525336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.360239 (E_RNA)
where:
Base-Base interactions energy: -584.754
where: short stacking energy: -219.526
Base-Backbone interact. energy: -0.954
local terms energy: -238.652323
where:
bonds (distance) C4'-P energy: -45.730
bonds (distance) P-C4' energy: -54.957
flat angles C4'-P-C4' energy: -50.199
flat angles P-C4'-P energy: -31.039
tors. eta vs tors. theta energy: -56.728
Dist. restrs. and SS energy: 4.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 479
Temperature: 0.800000
Total energy: -1147.662208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.662208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.986713 (E_RNA)
where:
Base-Base interactions energy: -829.676
where: short stacking energy: -304.411
Base-Backbone interact. energy: -1.827
local terms energy: -316.484117
where:
bonds (distance) C4'-P energy: -64.397
bonds (distance) P-C4' energy: -52.016
flat angles C4'-P-C4' energy: -67.769
flat angles P-C4'-P energy: -47.354
tors. eta vs tors. theta energy: -84.948
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: 5
=====================================
Write number: 479
Temperature: 0.861111
Total energy: -1119.461501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.461501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.103401 (E_RNA)
where:
Base-Base interactions energy: -798.001
where: short stacking energy: -303.759
Base-Backbone interact. energy: -0.651
local terms energy: -321.452070
where:
bonds (distance) C4'-P energy: -60.648
bonds (distance) P-C4' energy: -61.310
flat angles C4'-P-C4' energy: -74.102
flat angles P-C4'-P energy: -41.569
tors. eta vs tors. theta energy: -83.822
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: 9
=====================================
Write number: 479
Temperature: 0.922222
Total energy: -1086.634130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.634130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.484446 (E_RNA)
where:
Base-Base interactions energy: -765.233
where: short stacking energy: -295.534
Base-Backbone interact. energy: -1.588
local terms energy: -320.662897
where:
bonds (distance) C4'-P energy: -61.297
bonds (distance) P-C4' energy: -67.511
flat angles C4'-P-C4' energy: -63.977
flat angles P-C4'-P energy: -45.180
tors. eta vs tors. theta energy: -82.699
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: 4
=====================================
Write number: 479
Temperature: 0.983333
Total energy: -1076.266580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.266580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.097717 (E_RNA)
where:
Base-Base interactions energy: -788.592
where: short stacking energy: -300.526
Base-Backbone interact. energy: -3.142
local terms energy: -285.363616
where:
bonds (distance) C4'-P energy: -57.765
bonds (distance) P-C4' energy: -52.350
flat angles C4'-P-C4' energy: -60.614
flat angles P-C4'-P energy: -34.218
tors. eta vs tors. theta energy: -80.416
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: 3
=====================================
Write number: 479
Temperature: 1.044444
Total energy: -1034.663884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.663884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.207699 (E_RNA)
where:
Base-Base interactions energy: -742.119
where: short stacking energy: -287.901
Base-Backbone interact. energy: -1.824
local terms energy: -291.264620
where:
bonds (distance) C4'-P energy: -48.566
bonds (distance) P-C4' energy: -64.931
flat angles C4'-P-C4' energy: -62.436
flat angles P-C4'-P energy: -39.871
tors. eta vs tors. theta energy: -75.461
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: 6, replica: 10
=====================================
Write number: 479
Temperature: 1.105556
Total energy: -1013.133708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.133708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.963284 (E_RNA)
where:
Base-Base interactions energy: -717.503
where: short stacking energy: -267.530
Base-Backbone interact. energy: -1.065
local terms energy: -295.395968
where:
bonds (distance) C4'-P energy: -66.408
bonds (distance) P-C4' energy: -58.354
flat angles C4'-P-C4' energy: -55.482
flat angles P-C4'-P energy: -36.792
tors. eta vs tors. theta energy: -78.360
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 479
Temperature: 1.166667
Total energy: -969.970640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.970640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.441108 (E_RNA)
where:
Base-Base interactions energy: -721.035
where: short stacking energy: -264.678
Base-Backbone interact. energy: -1.022
local terms energy: -249.384402
where:
bonds (distance) C4'-P energy: -51.488
bonds (distance) P-C4' energy: -47.533
flat angles C4'-P-C4' energy: -43.996
flat angles P-C4'-P energy: -34.727
tors. eta vs tors. theta energy: -71.641
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: 8, replica: 7
=====================================
Write number: 479
Temperature: 1.227778
Total energy: -926.631396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.631396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.105664 (E_RNA)
where:
Base-Base interactions energy: -684.492
where: short stacking energy: -265.165
Base-Backbone interact. energy: -1.949
local terms energy: -242.664844
where:
bonds (distance) C4'-P energy: -33.274
bonds (distance) P-C4' energy: -56.755
flat angles C4'-P-C4' energy: -54.999
flat angles P-C4'-P energy: -28.517
tors. eta vs tors. theta energy: -69.120
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 479
Temperature: 1.288889
Total energy: -907.499005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.499005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.260180 (E_RNA)
where:
Base-Base interactions energy: -656.903
where: short stacking energy: -254.773
Base-Backbone interact. energy: -0.702
local terms energy: -252.655052
where:
bonds (distance) C4'-P energy: -41.970
bonds (distance) P-C4' energy: -59.174
flat angles C4'-P-C4' energy: -53.260
flat angles P-C4'-P energy: -34.052
tors. eta vs tors. theta energy: -64.200
Dist. restrs. and SS energy: 2.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -809.655136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.655136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.638831 (E_RNA)
where:
Base-Base interactions energy: -594.511
where: short stacking energy: -220.402
Base-Backbone interact. energy: 0.930
local terms energy: -222.057602
where:
bonds (distance) C4'-P energy: -45.733
bonds (distance) P-C4' energy: -38.546
flat angles C4'-P-C4' energy: -53.581
flat angles P-C4'-P energy: -33.696
tors. eta vs tors. theta energy: -50.503
Dist. restrs. and SS energy: 5.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 480
Temperature: 0.800000
Total energy: -1147.672359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.672359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.399767 (E_RNA)
where:
Base-Base interactions energy: -822.721
where: short stacking energy: -297.740
Base-Backbone interact. energy: -1.232
local terms energy: -324.447023
where:
bonds (distance) C4'-P energy: -55.257
bonds (distance) P-C4' energy: -64.134
flat angles C4'-P-C4' energy: -73.168
flat angles P-C4'-P energy: -47.235
tors. eta vs tors. theta energy: -84.653
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: 5
=====================================
Write number: 480
Temperature: 0.861111
Total energy: -1127.675870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.675870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.349066 (E_RNA)
where:
Base-Base interactions energy: -808.408
where: short stacking energy: -313.740
Base-Backbone interact. energy: -0.731
local terms energy: -319.210004
where:
bonds (distance) C4'-P energy: -60.711
bonds (distance) P-C4' energy: -60.510
flat angles C4'-P-C4' energy: -71.229
flat angles P-C4'-P energy: -43.795
tors. eta vs tors. theta energy: -82.965
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 480
Temperature: 0.922222
Total energy: -1081.188347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.188347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.654309 (E_RNA)
where:
Base-Base interactions energy: -789.181
where: short stacking energy: -290.773
Base-Backbone interact. energy: -1.766
local terms energy: -290.707672
where:
bonds (distance) C4'-P energy: -57.596
bonds (distance) P-C4' energy: -50.986
flat angles C4'-P-C4' energy: -53.950
flat angles P-C4'-P energy: -40.586
tors. eta vs tors. theta energy: -87.590
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: 4
=====================================
Write number: 480
Temperature: 0.983333
Total energy: -1068.491292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.491292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.151518 (E_RNA)
where:
Base-Base interactions energy: -758.865
where: short stacking energy: -288.764
Base-Backbone interact. energy: -2.255
local terms energy: -308.031642
where:
bonds (distance) C4'-P energy: -58.475
bonds (distance) P-C4' energy: -53.064
flat angles C4'-P-C4' energy: -65.090
flat angles P-C4'-P energy: -47.531
tors. eta vs tors. theta energy: -83.871
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 480
Temperature: 1.044444
Total energy: -1020.601271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.601271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.471888 (E_RNA)
where:
Base-Base interactions energy: -747.535
where: short stacking energy: -297.938
Base-Backbone interact. energy: 0.539
local terms energy: -275.475727
where:
bonds (distance) C4'-P energy: -55.484
bonds (distance) P-C4' energy: -46.655
flat angles C4'-P-C4' energy: -61.371
flat angles P-C4'-P energy: -38.697
tors. eta vs tors. theta energy: -73.269
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: 6, replica: 3
=====================================
Write number: 480
Temperature: 1.105556
Total energy: -1018.263981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.263981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.697984 (E_RNA)
where:
Base-Base interactions energy: -741.961
where: short stacking energy: -293.113
Base-Backbone interact. energy: 6.201
local terms energy: -282.938268
where:
bonds (distance) C4'-P energy: -52.473
bonds (distance) P-C4' energy: -49.449
flat angles C4'-P-C4' energy: -65.782
flat angles P-C4'-P energy: -35.197
tors. eta vs tors. theta energy: -80.036
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: 7, replica: 2
=====================================
Write number: 480
Temperature: 1.166667
Total energy: -992.055273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.055273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.615053 (E_RNA)
where:
Base-Base interactions energy: -707.140
where: short stacking energy: -259.870
Base-Backbone interact. energy: -1.555
local terms energy: -288.919175
where:
bonds (distance) C4'-P energy: -49.343
bonds (distance) P-C4' energy: -58.017
flat angles C4'-P-C4' energy: -65.379
flat angles P-C4'-P energy: -41.326
tors. eta vs tors. theta energy: -74.855
Dist. restrs. and SS energy: 5.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 480
Temperature: 1.227778
Total energy: -933.162229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.162229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.217600 (E_RNA)
where:
Base-Base interactions energy: -679.607
where: short stacking energy: -271.869
Base-Backbone interact. energy: -1.581
local terms energy: -254.030214
where:
bonds (distance) C4'-P energy: -43.916
bonds (distance) P-C4' energy: -56.362
flat angles C4'-P-C4' energy: -54.393
flat angles P-C4'-P energy: -35.053
tors. eta vs tors. theta energy: -64.306
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: 9, replica: 1
=====================================
Write number: 480
Temperature: 1.288889
Total energy: -914.235745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.235745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.183754 (E_RNA)
where:
Base-Base interactions energy: -672.569
where: short stacking energy: -246.783
Base-Backbone interact. energy: -0.404
local terms energy: -245.210307
where:
bonds (distance) C4'-P energy: -40.488
bonds (distance) P-C4' energy: -40.139
flat angles C4'-P-C4' energy: -51.189
flat angles P-C4'-P energy: -36.946
tors. eta vs tors. theta energy: -76.448
Dist. restrs. and SS energy: 3.948 (S_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: 480
Temperature: 1.350000
Total energy: -824.843714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.843714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.869946 (E_RNA)
where:
Base-Base interactions energy: -609.517
where: short stacking energy: -235.605
Base-Backbone interact. energy: 0.161
local terms energy: -220.513599
where:
bonds (distance) C4'-P energy: -28.230
bonds (distance) P-C4' energy: -33.244
flat angles C4'-P-C4' energy: -56.471
flat angles P-C4'-P energy: -38.565
tors. eta vs tors. theta energy: -64.003
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: 6
=====================================
Write number: 481
Temperature: 0.800000
Total energy: -1158.246485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.246485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.465229 (E_RNA)
where:
Base-Base interactions energy: -840.768
where: short stacking energy: -307.391
Base-Backbone interact. energy: -1.796
local terms energy: -315.901226
where:
bonds (distance) C4'-P energy: -59.495
bonds (distance) P-C4' energy: -57.548
flat angles C4'-P-C4' energy: -67.624
flat angles P-C4'-P energy: -45.753
tors. eta vs tors. theta energy: -85.482
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 481
Temperature: 0.861111
Total energy: -1129.072386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.072386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.935550 (E_RNA)
where:
Base-Base interactions energy: -817.514
where: short stacking energy: -312.838
Base-Backbone interact. energy: 3.029
local terms energy: -315.450746
where:
bonds (distance) C4'-P energy: -54.441
bonds (distance) P-C4' energy: -55.020
flat angles C4'-P-C4' energy: -72.824
flat angles P-C4'-P energy: -37.671
tors. eta vs tors. theta energy: -95.495
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: 9
=====================================
Write number: 481
Temperature: 0.922222
Total energy: -1084.098781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.098781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.960247 (E_RNA)
where:
Base-Base interactions energy: -773.270
where: short stacking energy: -301.192
Base-Backbone interact. energy: -2.050
local terms energy: -309.639791
where:
bonds (distance) C4'-P energy: -53.375
bonds (distance) P-C4' energy: -55.068
flat angles C4'-P-C4' energy: -59.804
flat angles P-C4'-P energy: -50.998
tors. eta vs tors. theta energy: -90.394
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 481
Temperature: 0.983333
Total energy: -1064.870212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.870212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.519754 (E_RNA)
where:
Base-Base interactions energy: -777.063
where: short stacking energy: -288.735
Base-Backbone interact. energy: -0.335
local terms energy: -289.121455
where:
bonds (distance) C4'-P energy: -53.952
bonds (distance) P-C4' energy: -56.293
flat angles C4'-P-C4' energy: -61.589
flat angles P-C4'-P energy: -45.445
tors. eta vs tors. theta energy: -71.842
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 481
Temperature: 1.044444
Total energy: -1036.858976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.858976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.258679 (E_RNA)
where:
Base-Base interactions energy: -748.696
where: short stacking energy: -285.400
Base-Backbone interact. energy: -0.797
local terms energy: -287.765220
where:
bonds (distance) C4'-P energy: -43.524
bonds (distance) P-C4' energy: -52.633
flat angles C4'-P-C4' energy: -62.994
flat angles P-C4'-P energy: -41.342
tors. eta vs tors. theta energy: -87.273
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 481
Temperature: 1.105556
Total energy: -986.346790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.346790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.772771 (E_RNA)
where:
Base-Base interactions energy: -720.432
where: short stacking energy: -273.038
Base-Backbone interact. energy: -0.500
local terms energy: -266.840707
where:
bonds (distance) C4'-P energy: -56.414
bonds (distance) P-C4' energy: -46.979
flat angles C4'-P-C4' energy: -61.564
flat angles P-C4'-P energy: -34.762
tors. eta vs tors. theta energy: -67.122
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 481
Temperature: 1.166667
Total energy: -988.508980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.508980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.410148 (E_RNA)
where:
Base-Base interactions energy: -701.552
where: short stacking energy: -272.509
Base-Backbone interact. energy: -1.103
local terms energy: -286.755125
where:
bonds (distance) C4'-P energy: -53.131
bonds (distance) P-C4' energy: -57.653
flat angles C4'-P-C4' energy: -55.709
flat angles P-C4'-P energy: -42.585
tors. eta vs tors. theta energy: -77.677
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 481
Temperature: 1.227778
Total energy: -958.495774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.495774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.755299 (E_RNA)
where:
Base-Base interactions energy: -678.809
where: short stacking energy: -272.563
Base-Backbone interact. energy: -1.317
local terms energy: -280.629832
where:
bonds (distance) C4'-P energy: -62.730
bonds (distance) P-C4' energy: -51.367
flat angles C4'-P-C4' energy: -51.433
flat angles P-C4'-P energy: -42.090
tors. eta vs tors. theta energy: -73.010
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: 9, replica: 7
=====================================
Write number: 481
Temperature: 1.288889
Total energy: -900.490078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.490078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.528565 (E_RNA)
where:
Base-Base interactions energy: -648.668
where: short stacking energy: -252.940
Base-Backbone interact. energy: -1.388
local terms energy: -254.472556
where:
bonds (distance) C4'-P energy: -44.005
bonds (distance) P-C4' energy: -54.164
flat angles C4'-P-C4' energy: -58.370
flat angles P-C4'-P energy: -33.221
tors. eta vs tors. theta energy: -64.712
Dist. restrs. and SS energy: 4.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -811.669213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.669213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.804468 (E_RNA)
where:
Base-Base interactions energy: -582.589
where: short stacking energy: -223.417
Base-Backbone interact. energy: 1.515
local terms energy: -242.730415
where:
bonds (distance) C4'-P energy: -39.107
bonds (distance) P-C4' energy: -46.648
flat angles C4'-P-C4' energy: -50.186
flat angles P-C4'-P energy: -42.989
tors. eta vs tors. theta energy: -63.800
Dist. restrs. and SS energy: 12.135 (S_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: 482
Temperature: 0.800000
Total energy: -1158.348501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.348501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.800935 (E_RNA)
where:
Base-Base interactions energy: -825.809
where: short stacking energy: -307.866
Base-Backbone interact. energy: -0.389
local terms energy: -332.602929
where:
bonds (distance) C4'-P energy: -61.887
bonds (distance) P-C4' energy: -62.462
flat angles C4'-P-C4' energy: -74.081
flat angles P-C4'-P energy: -49.208
tors. eta vs tors. theta energy: -84.964
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: 5
=====================================
Write number: 482
Temperature: 0.861111
Total energy: -1121.636807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.636807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.612362 (E_RNA)
where:
Base-Base interactions energy: -824.021
where: short stacking energy: -311.778
Base-Backbone interact. energy: 2.871
local terms energy: -301.462418
where:
bonds (distance) C4'-P energy: -55.115
bonds (distance) P-C4' energy: -52.262
flat angles C4'-P-C4' energy: -63.647
flat angles P-C4'-P energy: -39.707
tors. eta vs tors. theta energy: -90.731
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: 9
=====================================
Write number: 482
Temperature: 0.922222
Total energy: -1090.855955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.855955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.610386 (E_RNA)
where:
Base-Base interactions energy: -782.948
where: short stacking energy: -307.025
Base-Backbone interact. energy: -0.836
local terms energy: -307.825773
where:
bonds (distance) C4'-P energy: -50.451
bonds (distance) P-C4' energy: -53.467
flat angles C4'-P-C4' energy: -66.700
flat angles P-C4'-P energy: -49.589
tors. eta vs tors. theta energy: -87.619
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: 10
=====================================
Write number: 482
Temperature: 0.983333
Total energy: -1064.273347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.273347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.622549 (E_RNA)
where:
Base-Base interactions energy: -784.109
where: short stacking energy: -302.770
Base-Backbone interact. energy: 1.005
local terms energy: -282.518199
where:
bonds (distance) C4'-P energy: -39.114
bonds (distance) P-C4' energy: -62.036
flat angles C4'-P-C4' energy: -65.797
flat angles P-C4'-P energy: -38.496
tors. eta vs tors. theta energy: -77.076
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: 4
=====================================
Write number: 482
Temperature: 1.044444
Total energy: -1049.636853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.636853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.474701 (E_RNA)
where:
Base-Base interactions energy: -758.686
where: short stacking energy: -298.127
Base-Backbone interact. energy: -0.754
local terms energy: -291.034811
where:
bonds (distance) C4'-P energy: -56.138
bonds (distance) P-C4' energy: -51.063
flat angles C4'-P-C4' energy: -65.426
flat angles P-C4'-P energy: -39.055
tors. eta vs tors. theta energy: -79.353
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: 2
=====================================
Write number: 482
Temperature: 1.105556
Total energy: -979.134413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.134413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.879868 (E_RNA)
where:
Base-Base interactions energy: -717.659
where: short stacking energy: -267.325
Base-Backbone interact. energy: -0.286
local terms energy: -261.934517
where:
bonds (distance) C4'-P energy: -45.636
bonds (distance) P-C4' energy: -53.787
flat angles C4'-P-C4' energy: -60.207
flat angles P-C4'-P energy: -30.580
tors. eta vs tors. theta energy: -71.725
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: 7, replica: 3
=====================================
Write number: 482
Temperature: 1.166667
Total energy: -999.637989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.637989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.359145 (E_RNA)
where:
Base-Base interactions energy: -719.467
where: short stacking energy: -284.858
Base-Backbone interact. energy: -0.070
local terms energy: -281.822121
where:
bonds (distance) C4'-P energy: -56.019
bonds (distance) P-C4' energy: -50.942
flat angles C4'-P-C4' energy: -58.784
flat angles P-C4'-P energy: -37.189
tors. eta vs tors. theta energy: -78.888
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 482
Temperature: 1.227778
Total energy: -929.337160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.337160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.326051 (E_RNA)
where:
Base-Base interactions energy: -665.874
where: short stacking energy: -253.759
Base-Backbone interact. energy: -1.184
local terms energy: -264.267122
where:
bonds (distance) C4'-P energy: -46.103
bonds (distance) P-C4' energy: -51.254
flat angles C4'-P-C4' energy: -60.356
flat angles P-C4'-P energy: -34.483
tors. eta vs tors. theta energy: -72.071
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: 8
=====================================
Write number: 482
Temperature: 1.288889
Total energy: -819.210599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.210599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.250802 (E_RNA)
where:
Base-Base interactions energy: -592.724
where: short stacking energy: -230.428
Base-Backbone interact. energy: 3.385
local terms energy: -238.912155
where:
bonds (distance) C4'-P energy: -46.142
bonds (distance) P-C4' energy: -41.899
flat angles C4'-P-C4' energy: -52.273
flat angles P-C4'-P energy: -29.336
tors. eta vs tors. theta energy: -69.262
Dist. restrs. and SS energy: 9.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -872.865159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.865159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.946748 (E_RNA)
where:
Base-Base interactions energy: -620.303
where: short stacking energy: -232.251
Base-Backbone interact. energy: -0.820
local terms energy: -254.824082
where:
bonds (distance) C4'-P energy: -49.726
bonds (distance) P-C4' energy: -57.013
flat angles C4'-P-C4' energy: -47.965
flat angles P-C4'-P energy: -29.519
tors. eta vs tors. theta energy: -70.601
Dist. restrs. and SS energy: 3.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 483
Temperature: 0.800000
Total energy: -1137.112898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.112898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.622979 (E_RNA)
where:
Base-Base interactions energy: -810.946
where: short stacking energy: -308.463
Base-Backbone interact. energy: -3.004
local terms energy: -323.673768
where:
bonds (distance) C4'-P energy: -60.803
bonds (distance) P-C4' energy: -61.677
flat angles C4'-P-C4' energy: -67.250
flat angles P-C4'-P energy: -48.886
tors. eta vs tors. theta energy: -85.058
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 483
Temperature: 0.861111
Total energy: -1137.570179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.570179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.044934 (E_RNA)
where:
Base-Base interactions energy: -824.988
where: short stacking energy: -317.361
Base-Backbone interact. energy: -1.008
local terms energy: -312.049169
where:
bonds (distance) C4'-P energy: -62.628
bonds (distance) P-C4' energy: -58.245
flat angles C4'-P-C4' energy: -64.881
flat angles P-C4'-P energy: -37.335
tors. eta vs tors. theta energy: -88.960
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: 3, replica: 9
=====================================
Write number: 483
Temperature: 0.922222
Total energy: -1083.605539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.605539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.550587 (E_RNA)
where:
Base-Base interactions energy: -773.714
where: short stacking energy: -291.626
Base-Backbone interact. energy: -1.881
local terms energy: -308.956152
where:
bonds (distance) C4'-P energy: -54.750
bonds (distance) P-C4' energy: -60.747
flat angles C4'-P-C4' energy: -66.195
flat angles P-C4'-P energy: -41.156
tors. eta vs tors. theta energy: -86.109
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: 4, replica: 10
=====================================
Write number: 483
Temperature: 0.983333
Total energy: -1055.727490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.727490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.476214 (E_RNA)
where:
Base-Base interactions energy: -769.636
where: short stacking energy: -291.088
Base-Backbone interact. energy: 0.851
local terms energy: -287.691490
where:
bonds (distance) C4'-P energy: -58.996
bonds (distance) P-C4' energy: -48.445
flat angles C4'-P-C4' energy: -63.035
flat angles P-C4'-P energy: -42.816
tors. eta vs tors. theta energy: -74.400
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 483
Temperature: 1.044444
Total energy: -1036.505530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.505530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.719090 (E_RNA)
where:
Base-Base interactions energy: -742.448
where: short stacking energy: -294.757
Base-Backbone interact. energy: 3.146
local terms energy: -298.417510
where:
bonds (distance) C4'-P energy: -54.090
bonds (distance) P-C4' energy: -56.164
flat angles C4'-P-C4' energy: -64.356
flat angles P-C4'-P energy: -44.718
tors. eta vs tors. theta energy: -79.089
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: 6, replica: 3
=====================================
Write number: 483
Temperature: 1.105556
Total energy: -1000.848824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.848824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.675841 (E_RNA)
where:
Base-Base interactions energy: -722.741
where: short stacking energy: -275.274
Base-Backbone interact. energy: -1.208
local terms energy: -277.727435
where:
bonds (distance) C4'-P energy: -48.328
bonds (distance) P-C4' energy: -53.292
flat angles C4'-P-C4' energy: -58.808
flat angles P-C4'-P energy: -38.267
tors. eta vs tors. theta energy: -79.033
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 483
Temperature: 1.166667
Total energy: -954.632151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.632151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.779746 (E_RNA)
where:
Base-Base interactions energy: -694.771
where: short stacking energy: -264.272
Base-Backbone interact. energy: 3.863
local terms energy: -264.871962
where:
bonds (distance) C4'-P energy: -52.719
bonds (distance) P-C4' energy: -51.809
flat angles C4'-P-C4' energy: -59.887
flat angles P-C4'-P energy: -30.222
tors. eta vs tors. theta energy: -70.235
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 483
Temperature: 1.227778
Total energy: -935.229341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.229341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.618406 (E_RNA)
where:
Base-Base interactions energy: -662.157
where: short stacking energy: -244.864
Base-Backbone interact. energy: -0.034
local terms energy: -274.427383
where:
bonds (distance) C4'-P energy: -47.573
bonds (distance) P-C4' energy: -57.544
flat angles C4'-P-C4' energy: -60.760
flat angles P-C4'-P energy: -41.559
tors. eta vs tors. theta energy: -66.992
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 483
Temperature: 1.288889
Total energy: -851.416170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.416170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.104319 (E_RNA)
where:
Base-Base interactions energy: -623.310
where: short stacking energy: -238.475
Base-Backbone interact. energy: 0.766
local terms energy: -235.559896
where:
bonds (distance) C4'-P energy: -40.786
bonds (distance) P-C4' energy: -41.541
flat angles C4'-P-C4' energy: -62.763
flat angles P-C4'-P energy: -28.258
tors. eta vs tors. theta energy: -62.212
Dist. restrs. and SS energy: 6.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -851.078942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.078942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.853131 (E_RNA)
where:
Base-Base interactions energy: -633.565
where: short stacking energy: -240.371
Base-Backbone interact. energy: 5.276
local terms energy: -232.564453
where:
bonds (distance) C4'-P energy: -42.921
bonds (distance) P-C4' energy: -41.459
flat angles C4'-P-C4' energy: -52.074
flat angles P-C4'-P energy: -35.036
tors. eta vs tors. theta energy: -61.074
Dist. restrs. and SS energy: 9.774 (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: 5
=====================================
Write number: 484
Temperature: 0.800000
Total energy: -1165.082011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.082011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.688918 (E_RNA)
where:
Base-Base interactions energy: -848.243
where: short stacking energy: -312.831
Base-Backbone interact. energy: -1.004
local terms energy: -316.441579
where:
bonds (distance) C4'-P energy: -57.449
bonds (distance) P-C4' energy: -62.539
flat angles C4'-P-C4' energy: -68.876
flat angles P-C4'-P energy: -38.862
tors. eta vs tors. theta energy: -88.715
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: 2, replica: 6
=====================================
Write number: 484
Temperature: 0.861111
Total energy: -1114.969851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.969851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.282009 (E_RNA)
where:
Base-Base interactions energy: -801.365
where: short stacking energy: -306.817
Base-Backbone interact. energy: 2.362
local terms energy: -316.279716
where:
bonds (distance) C4'-P energy: -57.291
bonds (distance) P-C4' energy: -66.894
flat angles C4'-P-C4' energy: -62.409
flat angles P-C4'-P energy: -47.978
tors. eta vs tors. theta energy: -81.707
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: 9
=====================================
Write number: 484
Temperature: 0.922222
Total energy: -1093.441276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.441276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.127161 (E_RNA)
where:
Base-Base interactions energy: -796.965
where: short stacking energy: -311.187
Base-Backbone interact. energy: 1.467
local terms energy: -298.629181
where:
bonds (distance) C4'-P energy: -57.243
bonds (distance) P-C4' energy: -53.189
flat angles C4'-P-C4' energy: -64.912
flat angles P-C4'-P energy: -43.705
tors. eta vs tors. theta energy: -79.579
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 484
Temperature: 0.983333
Total energy: -1059.081554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.081554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.640118 (E_RNA)
where:
Base-Base interactions energy: -768.689
where: short stacking energy: -289.946
Base-Backbone interact. energy: -0.592
local terms energy: -291.359213
where:
bonds (distance) C4'-P energy: -54.043
bonds (distance) P-C4' energy: -54.048
flat angles C4'-P-C4' energy: -63.608
flat angles P-C4'-P energy: -38.938
tors. eta vs tors. theta energy: -80.723
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: 5, replica: 3
=====================================
Write number: 484
Temperature: 1.044444
Total energy: -1027.427839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.427839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.740311 (E_RNA)
where:
Base-Base interactions energy: -746.886
where: short stacking energy: -281.831
Base-Backbone interact. energy: 0.306
local terms energy: -282.159997
where:
bonds (distance) C4'-P energy: -51.835
bonds (distance) P-C4' energy: -58.991
flat angles C4'-P-C4' energy: -65.972
flat angles P-C4'-P energy: -29.467
tors. eta vs tors. theta energy: -75.895
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: 6, replica: 4
=====================================
Write number: 484
Temperature: 1.105556
Total energy: -1043.656597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.656597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.391325 (E_RNA)
where:
Base-Base interactions energy: -753.985
where: short stacking energy: -286.663
Base-Backbone interact. energy: -1.277
local terms energy: -289.129364
where:
bonds (distance) C4'-P energy: -51.182
bonds (distance) P-C4' energy: -58.900
flat angles C4'-P-C4' energy: -64.969
flat angles P-C4'-P energy: -35.784
tors. eta vs tors. theta energy: -78.294
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 484
Temperature: 1.166667
Total energy: -954.858388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.858388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.877870 (E_RNA)
where:
Base-Base interactions energy: -690.521
where: short stacking energy: -270.166
Base-Backbone interact. energy: -1.458
local terms energy: -264.899182
where:
bonds (distance) C4'-P energy: -46.121
bonds (distance) P-C4' energy: -52.071
flat angles C4'-P-C4' energy: -58.712
flat angles P-C4'-P energy: -36.970
tors. eta vs tors. theta energy: -71.025
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 484
Temperature: 1.227778
Total energy: -960.476812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.476812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.502279 (E_RNA)
where:
Base-Base interactions energy: -689.683
where: short stacking energy: -265.012
Base-Backbone interact. energy: -2.083
local terms energy: -270.735990
where:
bonds (distance) C4'-P energy: -46.995
bonds (distance) P-C4' energy: -46.658
flat angles C4'-P-C4' energy: -65.290
flat angles P-C4'-P energy: -37.883
tors. eta vs tors. theta energy: -73.910
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 484
Temperature: 1.288889
Total energy: -867.988021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.988021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.292988 (E_RNA)
where:
Base-Base interactions energy: -630.776
where: short stacking energy: -244.155
Base-Backbone interact. energy: -1.825
local terms energy: -248.692176
where:
bonds (distance) C4'-P energy: -39.208
bonds (distance) P-C4' energy: -49.667
flat angles C4'-P-C4' energy: -53.958
flat angles P-C4'-P energy: -40.647
tors. eta vs tors. theta energy: -65.213
Dist. restrs. and SS energy: 13.305 (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: 484
Temperature: 1.350000
Total energy: -814.231904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.231904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.590581 (E_RNA)
where:
Base-Base interactions energy: -608.555
where: short stacking energy: -231.609
Base-Backbone interact. energy: -2.597
local terms energy: -210.438137
where:
bonds (distance) C4'-P energy: -43.656
bonds (distance) P-C4' energy: -42.854
flat angles C4'-P-C4' energy: -44.350
flat angles P-C4'-P energy: -27.743
tors. eta vs tors. theta energy: -51.835
Dist. restrs. and SS energy: 7.359 (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/PZ62_Consensus2-2a570d37_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: 5
=====================================
Write number: 485
Temperature: 0.800000
Total energy: -1148.992338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.992338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.724813 (E_RNA)
where:
Base-Base interactions energy: -831.847
where: short stacking energy: -313.061
Base-Backbone interact. energy: -1.202
local terms energy: -316.675564
where:
bonds (distance) C4'-P energy: -70.377
bonds (distance) P-C4' energy: -60.355
flat angles C4'-P-C4' energy: -60.715
flat angles P-C4'-P energy: -38.701
tors. eta vs tors. theta energy: -86.527
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: 6
=====================================
Write number: 485
Temperature: 0.861111
Total energy: -1119.813797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.813797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.405004 (E_RNA)
where:
Base-Base interactions energy: -784.719
where: short stacking energy: -308.173
Base-Backbone interact. energy: -0.693
local terms energy: -334.993357
where:
bonds (distance) C4'-P energy: -60.934
bonds (distance) P-C4' energy: -66.017
flat angles C4'-P-C4' energy: -72.970
flat angles P-C4'-P energy: -49.654
tors. eta vs tors. theta energy: -85.418
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: 3, replica: 9
=====================================
Write number: 485
Temperature: 0.922222
Total energy: -1084.319343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.319343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.058821 (E_RNA)
where:
Base-Base interactions energy: -783.808
where: short stacking energy: -304.054
Base-Backbone interact. energy: -0.786
local terms energy: -300.464898
where:
bonds (distance) C4'-P energy: -58.468
bonds (distance) P-C4' energy: -51.797
flat angles C4'-P-C4' energy: -64.714
flat angles P-C4'-P energy: -42.420
tors. eta vs tors. theta energy: -83.067
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 485
Temperature: 0.983333
Total energy: -1056.785500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.785500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.718631 (E_RNA)
where:
Base-Base interactions energy: -760.947
where: short stacking energy: -285.704
Base-Backbone interact. energy: -1.255
local terms energy: -295.516666
where:
bonds (distance) C4'-P energy: -48.461
bonds (distance) P-C4' energy: -63.908
flat angles C4'-P-C4' energy: -65.439
flat angles P-C4'-P energy: -42.492
tors. eta vs tors. theta energy: -75.216
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: 5, replica: 3
=====================================
Write number: 485
Temperature: 1.044444
Total energy: -1017.008752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.008752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.007718 (E_RNA)
where:
Base-Base interactions energy: -734.410
where: short stacking energy: -273.239
Base-Backbone interact. energy: -0.415
local terms energy: -283.182351
where:
bonds (distance) C4'-P energy: -50.320
bonds (distance) P-C4' energy: -58.156
flat angles C4'-P-C4' energy: -61.195
flat angles P-C4'-P energy: -40.717
tors. eta vs tors. theta energy: -72.795
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 485
Temperature: 1.105556
Total energy: -1025.097907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.097907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.809713 (E_RNA)
where:
Base-Base interactions energy: -739.863
where: short stacking energy: -273.884
Base-Backbone interact. energy: -2.093
local terms energy: -283.854032
where:
bonds (distance) C4'-P energy: -47.324
bonds (distance) P-C4' energy: -54.658
flat angles C4'-P-C4' energy: -61.273
flat angles P-C4'-P energy: -44.062
tors. eta vs tors. theta energy: -76.537
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 485
Temperature: 1.166667
Total energy: -958.255374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.255374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.026664 (E_RNA)
where:
Base-Base interactions energy: -674.819
where: short stacking energy: -257.058
Base-Backbone interact. energy: -0.436
local terms energy: -284.771139
where:
bonds (distance) C4'-P energy: -57.139
bonds (distance) P-C4' energy: -52.596
flat angles C4'-P-C4' energy: -55.294
flat angles P-C4'-P energy: -48.056
tors. eta vs tors. theta energy: -71.686
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 485
Temperature: 1.227778
Total energy: -955.485579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.485579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.896327 (E_RNA)
where:
Base-Base interactions energy: -710.601
where: short stacking energy: -273.695
Base-Backbone interact. energy: 0.139
local terms energy: -245.434666
where:
bonds (distance) C4'-P energy: -42.038
bonds (distance) P-C4' energy: -40.213
flat angles C4'-P-C4' energy: -56.342
flat angles P-C4'-P energy: -31.830
tors. eta vs tors. theta energy: -75.013
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: 9, replica: 7
=====================================
Write number: 485
Temperature: 1.288889
Total energy: -882.192290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.192290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.221670 (E_RNA)
where:
Base-Base interactions energy: -640.949
where: short stacking energy: -252.239
Base-Backbone interact. energy: 5.126
local terms energy: -251.398752
where:
bonds (distance) C4'-P energy: -39.074
bonds (distance) P-C4' energy: -44.579
flat angles C4'-P-C4' energy: -64.417
flat angles P-C4'-P energy: -34.503
tors. eta vs tors. theta energy: -68.826
Dist. restrs. and SS energy: 5.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -788.225864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.225864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.638337 (E_RNA)
where:
Base-Base interactions energy: -569.413
where: short stacking energy: -217.504
Base-Backbone interact. energy: 0.869
local terms energy: -227.094022
where:
bonds (distance) C4'-P energy: -38.295
bonds (distance) P-C4' energy: -35.459
flat angles C4'-P-C4' energy: -53.879
flat angles P-C4'-P energy: -42.977
tors. eta vs tors. theta energy: -56.485
Dist. restrs. and SS energy: 7.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)